Daily Papers

Text-based games offer a challenging test bed to evaluate virtual agents at language understanding, multi-step problem-solving, and common-sense reasoning. However, speed is a major limitation of current text-based games, capping at 300 steps per second, mainly due to the use of legacy tooling. In this work we present TextWorldExpress, a high-performance simulator that includes implementations of three common text game benchmarks that increases simulation throughput by approximately three orders of magnitude, reaching over one million steps per second on common desktop hardware. This significantly reduces experiment runtime, enabling billion-step-scale experiments in about one day.

As LLMs shift toward autonomous agents, Deep Research has emerged as a pivotal metric. However, existing academic benchmarks like BrowseComp often fail to meet real-world demands for open-ended research, which requires robust skills in intent recognition, long-horizon decision-making, and cross-source verification. To address this, we introduce Step-DeepResearch, a cost-effective, end-to-end agent. We propose a Data Synthesis Strategy Based on Atomic Capabilities to reinforce planning and report writing, combined with a progressive training path from agentic mid-training to SFT and RL. Enhanced by a Checklist-style Judger, this approach significantly improves robustness. Furthermore, to bridge the evaluation gap in the Chinese domain, we establish ADR-Bench for realistic deep research scenarios. Experimental results show that Step-DeepResearch (32B) scores 61.4% on Scale AI Research Rubrics. On ADR-Bench, it significantly outperforms comparable models and rivals SOTA closed-source models like OpenAI and Gemini DeepResearch. These findings prove that refined training enables medium-sized models to achieve expert-level capabilities at industry-leading cost-efficiency.

We introduce Intern-S1-Pro, the first one-trillion-parameter scientific multimodal foundation model. Scaling to this unprecedented size, the model delivers a comprehensive enhancement across both general and scientific domains. Beyond stronger reasoning and image-text understanding capabilities, its intelligence is augmented with advanced agent capabilities. Simultaneously, its scientific expertise has been vastly expanded to master over 100 specialized tasks across critical science fields, including chemistry, materials, life sciences, and earth sciences. Achieving this massive scale is made possible by the robust infrastructure support of XTuner and LMDeploy, which facilitates highly efficient Reinforcement Learning (RL) training at the 1-trillion parameter level while ensuring strict precision consistency between training and inference. By seamlessly integrating these advancements, Intern-S1-Pro further fortifies the fusion of general and specialized intelligence, working as a Specializable Generalist, demonstrating its position in the top tier of open-source models for general capabilities, while outperforming proprietary models in the depth of specialized scientific tasks.

Scientific and engineering progress is fundamentally a long-horizon iterative process: proposing changes, running experiments, measuring outcomes, and continuously refining artifacts. Yet existing benchmarks for frontier models primarily evaluate either single-turn responses or short-horizon agent trajectories, failing to capture the challenges of sustained iterative improvement over extended time horizons. To address this gap, we introduce AutoLab, a new benchmark for ultra long-horizon closed-loop optimization. AutoLab consists of 36 realistic, expert-curated tasks spanning four diverse domains: system optimization, puzzle & challenge, model development, and CUDA kernel optimization. Each task begins with a correct but deliberately suboptimal baseline and challenges agents to improve it within a strict wall-clock budget. Evaluating 17 state-of-the-art models reveals the dominant predictor of success is not the quality of an agent's initial attempt, but its persistence in repeatedly benchmarking, editing, and incorporating empirical feedback. While claude-opus-4.6 exhibits strong long-horizon optimization capabilities, most frontier models, including several proprietary ones, either terminate prematurely or exhaust their budgets with minimal progress. These results underscore the importance of time awareness and persistent iteration in autonomous agents. We open-source the full benchmark, evaluation harness, and task artifacts, to accelerate research toward truly capable long-horizon agents.

Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasoning, hypothesis generation, and observation interpretation that drive scientific discovery. We introduce a scenario-grounded benchmark that evaluates LLMs across biology, chemistry, materials, and physics, where domain experts define research projects of genuine interest and decompose them into modular research scenarios from which vetted questions are sampled. The framework assesses models at two levels: (i) question-level accuracy on scenario-tied items and (ii) project-level performance, where models must propose testable hypotheses, design simulations or experiments, and interpret results. Applying this two-phase scientific discovery evaluation (SDE) framework to state-of-the-art LLMs reveals a consistent performance gap relative to general science benchmarks, diminishing return of scaling up model sizes and reasoning, and systematic weaknesses shared across top-tier models from different providers. Large performance variation in research scenarios leads to changing choices of the best performing model on scientific discovery projects evaluated, suggesting all current LLMs are distant to general scientific "superintelligence". Nevertheless, LLMs already demonstrate promise in a great variety of scientific discovery projects, including cases where constituent scenario scores are low, highlighting the role of guided exploration and serendipity in discovery. This SDE framework offers a reproducible benchmark for discovery-relevant evaluation of LLMs and charts practical paths to advance their development toward scientific discovery.

Multi-agent reasoning systems adopt a "generate-then-transfer" paradigm that forces end-to-end latency to scale linearly with pipeline depth. We introduce StreamMA, a multi-agent reasoning system that streams each reasoning step to downstream agents as soon as it is generated, pipelining adjacent agents and thus reducing latency. Surprisingly, this pipelining also improves effectiveness: because multi-step reasoning quality is non-uniform and early steps are more reliable than later ones, working with these reliable early steps instead of the full chain prevents error-prone late steps from misleading downstream agents. We formalize both advantages with the first closed-form joint analysis of stream, serial, and single protocols, deriving the effectiveness ordering, speedup upper bound, and cost ratio. Across eight reasoning benchmarks spanning mathematics, science, and code, two frontier LLMs (Claude Opus 4.6 and GPT-5.4), and three topologies (Chain, Tree, Graph), StreamMA outperforms both baselines (avg. +7.3 pp, max +22.4 pp on HMMT 2026; Claude Opus 4.6-high). Beyond these contributions, we discover a "step-level scaling law": increasing per-agent steps consistently improves both effectiveness and efficiency, a new scaling dimension orthogonal to and composable with agent-count scaling.

As large language models (LLMs) advance, the ultimate vision for their role in science is emerging: we could build an AI collaborator to effectively assist human beings throughout the entire scientific research process. We refer to this envisioned system as ResearchGPT. Given that scientific research progresses through multiple interdependent phases, achieving this vision requires rigorous benchmarks that evaluate the end-to-end workflow rather than isolated sub-tasks. To this end, we contribute CS-54k, a high-quality corpus of scientific Q&A pairs in computer science, built from 14k CC-licensed papers. It is constructed through a scalable, paper-grounded pipeline that combines retrieval-augmented generation (RAG) with multi-stage quality control to ensure factual grounding. From this unified corpus, we derive two complementary subsets: CS-4k, a carefully curated benchmark for evaluating AI's ability to assist scientific research, and CS-50k, a large-scale training dataset. Extensive experiments demonstrate that CS-4k stratifies state-of-the-art LLMs into distinct capability tiers. Open models trained on CS-50k with supervised training and reinforcement learning demonstrate substantial improvements. Even 7B-scale models, when properly trained, outperform many larger proprietary systems, such as GPT-4.1, GPT-4o, and Gemini 2.5 Pro. This indicates that making AI models better research assistants relies more on domain-aligned training with high-quality data than on pretraining scale or general benchmark performance. We release CS-4k and CS-50k in the hope of fostering AI systems as reliable collaborators in CS research.

Realistic long-horizon productivity work is strongly conditioned on user-specific computer environments, where much of the work context is stored and organized through directory structures and content-rich artifacts. To scale synthetic data creation for such productivity scenarios, we introduce Synthetic Computers at Scale, a scalable methodology for creating such environments with realistic folder hierarchies and content-rich artifacts (e.g., documents, spreadsheets, and presentations). Conditioned on each synthetic computer, we run long-horizon simulations: one agent creates productivity objectives that are specific to the computer's user and require multiple professional deliverables and about a month of human work; another agent then acts as that user and keeps working across the computer -- for example, navigating the filesystem for grounding, coordinating with simulated collaborators, and producing professional artifacts -- until these objectives are completed. In preliminary experiments, we create 1,000 synthetic computers and run long-horizon simulations on them; each run requires over 8 hours of agent runtime and spans more than 2,000 turns on average. These simulations produce rich experiential learning signals, whose effectiveness is validated by significant improvements in agent performance on both in-domain and out-of-domain productivity evaluations. Given that personas are abundant at billion scale, this methodology can in principle scale to millions or even billions of synthetic user worlds with sufficient compute, enabling broader coverage of diverse professions, roles, contexts, environments, and productivity needs. We argue that scalable synthetic computer creation, together with at-scale simulations, is highly promising as a foundational substrate for agent self-improvement and agentic reinforcement learning in long-horizon productivity scenarios.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Massively multitask neural architectures provide a learning framework for drug discovery that synthesizes information from many distinct biological sources. To train these architectures at scale, we gather large amounts of data from public sources to create a dataset of nearly 40 million measurements across more than 200 biological targets. We investigate several aspects of the multitask framework by performing a series of empirical studies and obtain some interesting results: (1) massively multitask networks obtain predictive accuracies significantly better than single-task methods, (2) the predictive power of multitask networks improves as additional tasks and data are added, (3) the total amount of data and the total number of tasks both contribute significantly to multitask improvement, and (4) multitask networks afford limited transferability to tasks not in the training set. Our results underscore the need for greater data sharing and further algorithmic innovation to accelerate the drug discovery process.

Computer use agents (CUAs) can operate real-world digital interfaces but remain difficult to train due to the high cost of graphical user interface (GUI) interaction and the scarcity of high-quality trajectory data. Existing datasets rely on human demonstrations, limiting scalability. A natural alternative is to synthesize data from strong CUAs, yet their rollouts are highly noisy, with incorrect or suboptimal actions consisting a large proportion of the steps, making naive imitation ineffective. To tackle this challenge, we introduce a scalable data synthesis pipeline that transforms noisy rollouts into reliable supervision without human annotation. The core idea is step-level filtering, which evaluates actions individually to retain only correct steps, complemented by reasoning augmentation for improved planning. Using this pipeline, we construct WebSTAR, a dataset of 13.3K trajectories and 100K graded, reasoning-rich steps synthesized from OpenAI's computer-use-preview model. We train Qwen-2.5-VL-Instruct models (7B and 32B) on WebSTAR. On WebVoyager, our 7B model surpasses SoTA open-source CUA model UI-TARS-1.5-7B by more than 15% with only supervised finetuning. Building on step-level grading, we further create WebSCORE, a dataset of graded step-level actions, and train StepRM, a 7B multimodal reward model distilled from o4-mini, which matches its grading quality while being far more efficient to deploy at scale. Our results establish step-level filtering as a key principle for scalable CUA training and construct two new datasets (WebSTAR, WebSCORE) and a lightweight reward model (StepRM) as practical tools to advance robust and efficient CUAs.

Scaling laws are used to plan multi-million-dollar training runs, but fitting those laws can itself cost millions. In modern large-scale workflows, assembling a sufficiently informative set of pilot experiments is already a major budget-allocation problem rather than a routine preprocessing step. We formulate scaling-law fitting as budget-aware sequential experimental design: given a finite pool of runnable experiments with heterogeneous costs, choose which runs to execute so as to maximize extrapolation accuracy in a high-cost target region. We then propose an uncertainty-aware method for sequentially allocating experimental budget toward the runs most useful for target-region extrapolation. Across a diverse benchmark of scaling-law tasks, our method consistently outperforms classical design-based baselines, and often approaches the performance of fitting on the full experimental set while using only about 10% of the total training budget. Our code is available at https://github.com/PlanarG/active-sl.

We study the problem of visualizing large-scale and high-dimensional data in a low-dimensional (typically 2D or 3D) space. Much success has been reported recently by techniques that first compute a similarity structure of the data points and then project them into a low-dimensional space with the structure preserved. These two steps suffer from considerable computational costs, preventing the state-of-the-art methods such as the t-SNE from scaling to large-scale and high-dimensional data (e.g., millions of data points and hundreds of dimensions). We propose the LargeVis, a technique that first constructs an accurately approximated K-nearest neighbor graph from the data and then layouts the graph in the low-dimensional space. Comparing to t-SNE, LargeVis significantly reduces the computational cost of the graph construction step and employs a principled probabilistic model for the visualization step, the objective of which can be effectively optimized through asynchronous stochastic gradient descent with a linear time complexity. The whole procedure thus easily scales to millions of high-dimensional data points. Experimental results on real-world data sets demonstrate that the LargeVis outperforms the state-of-the-art methods in both efficiency and effectiveness. The hyper-parameters of LargeVis are also much more stable over different data sets.

Few-step video generation has been significantly advanced by consistency distillation. However, the performance of consistency-distilled models often degrades as more sampling steps are allocated at test time, limiting their effectiveness for any-step video diffusion. This limitation arises because consistency distillation replaces the original probability-flow ODE trajectory with a consistency-sampling trajectory, weakening the desirable test-time scaling behavior of ODE sampling. To address this limitation, we introduce AnyFlow, the first any-step video diffusion distillation framework based on flow maps. Instead of distilling a model for only a few fixed sampling steps, AnyFlow optimizes the full ODE sampling trajectory. To this end, we shift the distillation target from endpoint consistency mapping (z_{t}rightarrow z_{0}) to flow-map transition learning (z_{t}rightarrow z_{r}) over arbitrary time intervals. We further propose Flow Map Backward Simulation, which decomposes a full Euler rollout into shortcut flow-map transitions, enabling efficient on-policy distillation that reduces test-time errors (i.e., discretization error in few-step sampling and exposure bias in causal generation). Extensive experiments across both bidirectional and causal architectures, at scales ranging from 1.3B to 14B parameters, demonstrate that AnyFlow achieves performance matches or surpasses consistency-based counterparts in the few-step regime, while scaling with sampling step budgets.

Large Reasoning Models (LRMs) achieve remarkable performance by explicitly generating multi-step chains of thought, but this capability incurs substantial inference latency and computational cost. Collaborative inference offers a promising solution by selectively allocating work between lightweight and large models, yet a fundamental challenge remains: determining when a reasoning step requires the capacity of a large model or the efficiency of a small model. Existing routing strategies either rely on local token probabilities or post-hoc verification, introducing significant inference overhead. In this work, we propose a novel perspective on step-wise collaboration: the difficulty of a reasoning step can be inferred from its very first token. Inspired by the "Aha Moment" phenomenon in LRMs, we show that the entropy of the initial token serves as a strong predictor of step difficulty. Building on this insight, we introduce GlimpRouter, a training-free step-wise collaboration framework. GlimpRouter employs a lightweight model to generate only the first token of each reasoning step and routes the step to a larger model only when the initial token entropy exceeds a threshold. Experiments on multiple benchmarks demonstrate that our approach significantly reduces inference latency while preserving accuracy. For instance, GlimpRouter attains a substantial 10.7% improvement in accuracy while reducing inference latency by 25.9% compared to a standalone large model on AIME25. These results suggest a simple yet effective mechanism for reasoning: allocating computation based on a glimpse of thought rather than full-step evaluation.

Automating AI research holds immense potential for accelerating scientific progress, yet current AI agents struggle with the complexities of rigorous, end-to-end experimentation. We introduce EXP-Bench, a novel benchmark designed to systematically evaluate AI agents on complete research experiments sourced from influential AI publications. Given a research question and incomplete starter code, EXP-Bench challenges AI agents to formulate hypotheses, design and implement experimental procedures, execute them, and analyze results. To enable the creation of such intricate and authentic tasks with high-fidelity, we design a semi-autonomous pipeline to extract and structure crucial experimental details from these research papers and their associated open-source code. With the pipeline, EXP-Bench curated 461 AI research tasks from 51 top-tier AI research papers. Evaluations of leading LLM-based agents, such as OpenHands and IterativeAgent on EXP-Bench demonstrate partial capabilities: while scores on individual experimental aspects such as design or implementation correctness occasionally reach 20-35%, the success rate for complete, executable experiments was a mere 0.5%. By identifying these bottlenecks and providing realistic step-by-step experiment procedures, EXP-Bench serves as a vital tool for future AI agents to improve their ability to conduct AI research experiments. EXP-Bench is open-sourced at https://github.com/Just-Curieous/Curie/tree/main/benchmark/exp_bench.

Large language models (LLMs) have demonstrated remarkable success as foundational models, benefiting various downstream applications through fine-tuning. Recent studies on loss scaling have demonstrated the superior performance of larger LLMs compared to their smaller counterparts. Nevertheless, training LLMs with billions of parameters poses significant challenges and requires considerable computational resources. For example, training a one trillion parameter GPT-style model on 20 trillion tokens requires a staggering 120 million exaflops of computation. This research explores efficient distributed training strategies to extract this computation from Frontier, the world's first exascale supercomputer dedicated to open science. We enable and investigate various model and data parallel training techniques, such as tensor parallelism, pipeline parallelism, and sharded data parallelism, to facilitate training a trillion-parameter model on Frontier. We empirically assess these techniques and their associated parameters to determine their impact on memory footprint, communication latency, and GPU's computational efficiency. We analyze the complex interplay among these techniques and find a strategy to combine them to achieve high throughput through hyperparameter tuning. We have identified efficient strategies for training large LLMs of varying sizes through empirical analysis and hyperparameter tuning. For 22 Billion, 175 Billion, and 1 Trillion parameters, we achieved GPU throughputs of 38.38%, 36.14%, and 31.96%, respectively. For the training of the 175 Billion parameter model and the 1 Trillion parameter model, we achieved 100% weak scaling efficiency on 1024 and 3072 MI250X GPUs, respectively. We also achieved strong scaling efficiencies of 89% and 87% for these two models.

Because large language models are expensive to pretrain on different datasets, using smaller-scale experiments to decide on data is crucial for reducing costs. Which benchmarks and methods of making decisions from observed performance at small scale most accurately predict the datasets that yield the best large models? To empower open exploration of this question, we release models, data, and evaluations in DataDecide -- the most extensive open suite of models over differences in data and scale. We conduct controlled pretraining experiments across 25 corpora with differing sources, deduplication, and filtering up to 100B tokens, model sizes up to 1B parameters, and 3 random seeds. We find that the ranking of models at a single, small size (e.g., 150M parameters) is a strong baseline for predicting best models at our larger target scale (1B) (~80% of com parisons correct). No scaling law methods among 8 baselines exceed the compute-decision frontier of single-scale predictions, but DataDecide can measure improvement in future scaling laws. We also identify that using continuous likelihood metrics as proxies in small experiments makes benchmarks including MMLU, ARC, HellaSwag, MBPP, and HumanEval >80% predictable at the target 1B scale with just 0.01% of the compute.

In the last three years, the largest dense deep learning models have grown over 1000x to reach hundreds of billions of parameters, while the GPU memory has only grown by 5x (16 GB to 80 GB). Therefore, the growth in model scale has been supported primarily though system innovations that allow large models to fit in the aggregate GPU memory of multiple GPUs. However, we are getting close to the GPU memory wall. It requires 800 NVIDIA V100 GPUs just to fit a trillion parameter model for training, and such clusters are simply out of reach for most data scientists. In addition, training models at that scale requires complex combinations of parallelism techniques that puts a big burden on the data scientists to refactor their model. In this paper we present ZeRO-Infinity, a novel heterogeneous system technology that leverages GPU, CPU, and NVMe memory to allow for unprecedented model scale on limited resources without requiring model code refactoring. At the same time it achieves excellent training throughput and scalability, unencumbered by the limited CPU or NVMe bandwidth. ZeRO-Infinity can fit models with tens and even hundreds of trillions of parameters for training on current generation GPU clusters. It can be used to fine-tune trillion parameter models on a single NVIDIA DGX-2 node, making large models more accessible. In terms of training throughput and scalability, it sustains over 25 petaflops on 512 NVIDIA V100 GPUs(40% of peak), while also demonstrating super linear scalability. An open source implementation of ZeRO-Infinity is available through DeepSpeed, a deep learning optimization library that makes distributed training easy, efficient, and effective.

Multimodal Large Language Models (MLLMs) excel in general domains but struggle with complex, real-world science. We posit that polymer science, an interdisciplinary field spanning chemistry, physics, biology, and engineering, is an ideal high-stakes testbed due to its diverse multimodal data. Yet, existing benchmarks related to polymer science largely overlook real-world workflows, limiting their practical utility and failing to systematically evaluate MLLMs across the full, practice-grounded lifecycle of experimentation. We introduce PolyReal, a novel multimodal benchmark grounded in real-world scientific practices to evaluate MLLMs on the full lifecycle of polymer experimentation. It covers five critical capabilities: (1) foundational knowledge application; (2) lab safety analysis; (3) experiment mechanism reasoning; (4) raw data extraction; and (5) performance & application exploration. Our evaluation of leading MLLMs on PolyReal reveals a capability imbalance. While models perform well on knowledge-intensive reasoning (e.g., Experiment Mechanism Reasoning), they drop sharply on practice-based tasks (e.g., Lab Safety Analysis and Raw Data Extraction). This exposes a severe gap between abstract scientific knowledge and its practical, context-dependent application, showing that these real-world tasks remain challenging for MLLMs. Thus, PolyReal helps address this evaluation gap and provides a practical benchmark for assessing AI systems in real-world scientific workflows.

LLMs have achieved remarkable breakthroughs in reasoning, insights, and tool use, but chaining these abilities into extended processes at the scale of those routinely executed by humans, organizations, and societies has remained out of reach. The models have a persistent error rate that prevents scale-up: for instance, recent experiments in the Towers of Hanoi benchmark domain showed that the process inevitably becomes derailed after at most a few hundred steps. Thus, although LLM research is often still benchmarked on tasks with relatively few dependent logical steps, there is increasing attention on the ability (or inability) of LLMs to perform long range tasks. This paper describes MAKER, the first system that successfully solves a task with over one million LLM steps with zero errors, and, in principle, scales far beyond this level. The approach relies on an extreme decomposition of a task into subtasks, each of which can be tackled by focused microagents. The high level of modularity resulting from the decomposition allows error correction to be applied at each step through an efficient multi-agent voting scheme. This combination of extreme decomposition and error correction makes scaling possible. Thus, the results suggest that instead of relying on continual improvement of current LLMs, massively decomposed agentic processes (MDAPs) may provide a way to efficiently solve problems at the level of organizations and societies.

We introduce LongCat-Flash, a 560-billion-parameter Mixture-of-Experts (MoE) language model designed for both computational efficiency and advanced agentic capabilities. Stemming from the need for scalable efficiency, LongCat-Flash adopts two novel designs: (a) Zero-computation Experts, which enables dynamic computational budget allocation and activates 18.6B-31.3B (27B on average) per token depending on contextual demands, optimizing resource usage. (b) Shortcut-connected MoE, which enlarges the computation-communication overlap window, demonstrating notable gains in inference efficiency and throughput compared to models of a comparable scale. We develop a comprehensive scaling framework for large models that combines hyperparameter transfer, model-growth initialization, a multi-pronged stability suite, and deterministic computation to achieve stable and reproducible training. Notably, leveraging the synergy among scalable architectural design and infrastructure efforts, we complete model training on more than 20 trillion tokens within 30 days, while achieving over 100 tokens per second (TPS) for inference at a cost of \$0.70 per million output tokens. To cultivate LongCat-Flash towards agentic intelligence, we conduct a large-scale pre-training on optimized mixtures, followed by targeted mid- and post-training on reasoning, code, and instructions, with further augmentation from synthetic data and tool use tasks. Comprehensive evaluations demonstrate that, as a non-thinking foundation model, LongCat-Flash delivers highly competitive performance among other leading models, with exceptional strengths in agentic tasks. The model checkpoint of LongCat-Flash is open-sourced to foster community research. LongCat Chat: https://longcat.ai Hugging Face: https://huggingface.co/meituan-longcat GitHub: https://github.com/meituan-longcat

Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such as natural language processing, materials science, particularly polymer research, has significantly lagged in developing extensive open datasets. This lag is primarily due to the high costs of polymer synthesis and property measurements, along with the vastness and complexity of the chemical space. This study presents PolyOmics, an omics-scale computational database generated through fully automated molecular dynamics simulation pipelines that provide diverse physical properties for over 10^5 polymeric materials. The PolyOmics database is collaboratively developed by approximately 260 researchers from 48 institutions to bridge the gap between academia and industry. Machine learning models pretrained on PolyOmics can be efficiently fine-tuned for a wide range of real-world downstream tasks, even when only limited experimental data are available. Notably, the generalisation capability of these simulation-to-real transfer models improve significantly as the size of the PolyOmics database increases, exhibiting power-law scaling. The emergence of scaling laws supports the "more is better" principle, highlighting the significance of ultralarge-scale computational materials data for improving real-world prediction performance. This unprecedented omics-scale database reveals vast unexplored regions of polymer materials, providing a foundation for AI-driven polymer science.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Reinforcement learning (RL) systems have countless applications, from energy-grid management to protein design. However, such real-world scenarios are often extremely difficult, combinatorial in nature, and require complex coordination between multiple agents. This level of complexity can cause even state-of-the-art RL systems, trained until convergence, to hit a performance ceiling which they are unable to break out of with zero-shot inference. Meanwhile, many digital or simulation-based applications allow for an inference phase that utilises a specific time and compute budget to explore multiple attempts before outputting a final solution. In this work, we show that such an inference phase employed at execution time, and the choice of a corresponding inference strategy, are key to breaking the performance ceiling observed in complex multi-agent RL problems. Our main result is striking: we can obtain up to a 126% and, on average, a 45% improvement over the previous state-of-the-art across 17 tasks, using only a couple seconds of extra wall-clock time during execution. We also demonstrate promising compute scaling properties, supported by over 60k experiments, making it the largest study on inference strategies for complex RL to date. Our experimental data and code are available at https://sites.google.com/view/inf-marl.

Automating scientific discovery requires more than generating papers from ideas. Real research is iterative: hypotheses are challenged from multiple perspectives, experiments fail and inform the next attempt, and lessons accumulate across cycles. Existing autonomous research systems often model this process as a linear pipeline: they rely on single-agent reasoning, stop when execution fails, and do not carry experience across runs. We present AutoResearchClaw, a multi-agent autonomous research pipeline built on five mechanisms: structured multi-agent debate for hypothesis generation and result analysis, a self-healing executor with a Pivot/Refine decision loop that transforms failures into information, verifiable result reporting that prevents fabricated numbers and hallucinated citations, human-in-the-loop collaboration with seven intervention modes spanning full autonomy to step-by-step oversight, and cross-run evolution that converts past mistakes into future safeguards. On ARC-Bench, a 25-topic experiment-stage benchmark, AutoResearchClaw outperforms AI Scientist v2 by 54.7%. A human-in-the-loop ablation across seven intervention modes reveals that precise, targeted collaboration at high-leverage decision points consistently outperforms both full autonomy and exhaustive step-by-step oversight. We position AutoResearchClaw as a research amplifier that augments rather than replaces human scientific judgment. Code is available at https://github.com/aiming-lab/AutoResearchClaw.

Effectively configuring scalable large language model (LLM) experiments, spanning architecture design, hyperparameter tuning, and beyond, is crucial for advancing LLM research, as poor configuration choices can waste substantial computational resources and prevent models from realizing their full potential. Prior automated methods are designed for low-cost settings where repeated trial and error is feasible, but scalable LLM experiments are too expensive for such extensive iteration. To our knowledge, no work has addressed the automation of high-cost LLM experiment configurations, leaving this problem labor-intensive and dependent on expert intuition. Motivated by this gap, we propose AutoLLMResearch, an agentic framework that mimics how human researchers learn generalizable principles from low-fidelity experiments and extrapolate to efficiently identify promising configurations in expensive LLM settings. The core challenge is how to enable an agent to learn, through interaction with a multi-fidelity experimental environment that captures the structure of the LLM configuration landscape. To achieve this, we propose a systematic framework with two key components: 1) LLMConfig-Gym, a multi-fidelity environment encompassing four critical LLM experiment tasks, supported by over one million GPU hours of verifiable experiment outcomes; 2) A structured training pipeline that formulates configuration research as a long-horizon Markov Decision Process and accordingly incentivizes cross-fidelity extrapolation reasoning. Extensive evaluation against diverse strong baselines on held-out experiments demonstrates the effectiveness, generalization, and interpretability of our framework, supporting its potential as a practical and general solution for scalable real-world LLM experiment automation.

Scientific reasoning is critical for developing AI scientists and supporting human researchers in advancing the frontiers of natural science discovery. However, the open-source community has primarily focused on mathematics and coding while neglecting the scientific domain, largely due to the absence of open, large-scale, high-quality, verifiable scientific reasoning datasets. To bridge this gap, we first present TextbookReasoning, an open dataset featuring truthful reference answers extracted from 12k university-level scientific textbooks, comprising 650k reasoning questions spanning 7 scientific disciplines. We further introduce MegaScience, a large-scale mixture of high-quality open-source datasets totaling 1.25 million instances, developed through systematic ablation studies that evaluate various data selection methodologies to identify the optimal subset for each publicly available scientific dataset. Meanwhile, we build a comprehensive evaluation system covering diverse subjects and question types across 15 benchmarks, incorporating comprehensive answer extraction strategies to ensure accurate evaluation metrics. Our experiments demonstrate that our datasets achieve superior performance and training efficiency with more concise response lengths compared to existing open-source scientific datasets. Furthermore, we train Llama3.1, Qwen2.5, and Qwen3 series base models on MegaScience, which significantly outperform the corresponding official instruct models in average performance. In addition, MegaScience exhibits greater effectiveness for larger and stronger models, suggesting a scaling benefit for scientific tuning. We release our data curation pipeline, evaluation system, datasets, and seven trained models to the community to advance scientific reasoning research.

Achieving mastery in real world software engineering tasks is fundamentally bottlenecked by the scarcity of large scale, high quality training data. Scaling such data has been limited by the complexity of environment setup, unit test generation, and problem statement curation. In this paper, we propose ScaleSWE, an automated, sandboxed multi agent workflow designed to construct high quality SWE data at scale. The system coordinates three specialized agents for environment setup, test creation, and problem description synthesis to process 6 million pull requests across 5200 repositories, producing Scale SWE Data: 100k verified SWE instances, the largest such dataset to date. It substantially surpasses existing real world datasets in repository diversity and reflects realistic task complexity. We further demonstrate the dataset utility for training by distilling 71498 high quality trajectories and finetuning Qwen30BA3BInstruct to produce ScaleSWE Agent. Our agent achieves a 64 resolve rate on SWE Bench Verified a nearly three fold improvement over the base model. ScaleSWE provides a scalable, reproducible approach for data construction to advance LLM based software engineering. Scale SWE will be publicly available.

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality constraints. This often leads to aimless hypothesizing and a failure to consistently link hypotheses with evidence, thereby hindering systematic uncertainty reduction. Overcoming these limitations fundamentally requires systematic uncertainty reduction. We introduce PiFlow, an information-theoretical framework, treating automated scientific discovery as a structured uncertainty reduction problem guided by principles (e.g., scientific laws). In evaluations across three distinct scientific domains -- discovering nanomaterial structures, bio-molecules, and superconductor candidates with targeted properties -- our method significantly improves discovery efficiency, reflected by a 73.55\% increase in the Area Under the Curve (AUC) of property values versus exploration steps, and enhances solution quality by 94.06\% compared to a vanilla agent system. Overall, PiFlow serves as a Plug-and-Play method, establishing a novel paradigm shift in highly efficient automated scientific discovery, paving the way for more robust and accelerated AI-driven research. Code is publicly available at our https://github.com/amair-lab/PiFlow{GitHub}.

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

We present the design, implementation and engineering experience in building and deploying MegaScale, a production system for training large language models (LLMs) at the scale of more than 10,000 GPUs. Training LLMs at this scale brings unprecedented challenges to training efficiency and stability. We take a full-stack approach that co-designs the algorithmic and system components across model block and optimizer design, computation and communication overlapping, operator optimization, data pipeline, and network performance tuning. Maintaining high efficiency throughout the training process (i.e., stability) is an important consideration in production given the long extent of LLM training jobs. Many hard stability issues only emerge at large scale, and in-depth observability is the key to address them. We develop a set of diagnosis tools to monitor system components and events deep in the stack, identify root causes, and derive effective techniques to achieve fault tolerance and mitigate stragglers. MegaScale achieves 55.2% Model FLOPs Utilization (MFU) when training a 175B LLM model on 12,288 GPUs, improving the MFU by 1.34x compared to Megatron-LM. We share our operational experience in identifying and fixing failures and stragglers. We hope by articulating the problems and sharing our experience from a systems perspective, this work can inspire future LLM systems research.

Large language models (LLMs) have shown great promise in automating data science workflows, but existing models still struggle with multi-step reasoning and tool use, which limits their effectiveness on complex data analysis tasks. To address this, we propose a scalable pipeline that extracts high-quality, tool-based data analysis tasks and their executable multi-step solutions from real-world Jupyter notebooks and associated data files. Using this pipeline, we introduce NbQA, a large-scale dataset of standardized task-solution pairs that reflect authentic tool-use patterns in practical data science scenarios. To further enhance multi-step reasoning, we present Jupiter, a framework that formulates data analysis as a search problem and applies Monte Carlo Tree Search (MCTS) to generate diverse solution trajectories for value model learning. During inference, Jupiter combines the value model and node visit counts to efficiently collect executable multi-step plans with minimal search steps. Experimental results show that Qwen2.5-7B and 14B-Instruct models on NbQA solve 77.82% and 86.38% of tasks on InfiAgent-DABench, respectively-matching or surpassing GPT-4o and advanced agent frameworks. Further evaluations demonstrate improved generalization and stronger tool-use reasoning across diverse multi-step reasoning tasks.

While Large Language Models (LLMs) have evolved into tool-using agents, they remain brittle in long-horizon interactions. Unlike mathematical reasoning where errors are often rectifiable via backtracking, tool-use failures frequently induce irreversible side effects, making accurate step-level verification critical. However, existing process-level benchmarks are predominantly confined to closed-world mathematical domains, failing to capture the dynamic and open-ended nature of tool execution. To bridge this gap, we introduce AgentProcessBench, the first benchmark dedicated to evaluating step-level effectiveness in realistic, tool-augmented trajectories. The benchmark comprises 1,000 diverse trajectories and 8,509 human-labeled step annotations with 89.1% inter-annotator agreement. It features a ternary labeling scheme to capture exploration and an error propagation rule to reduce labeling ambiguity. Extensive experiments reveal key insights: (1) weaker policy models exhibit inflated ratios of correct steps due to early termination; (2) distinguishing neutral and erroneous actions remains a significant challenge for current models; and (3) process-derived signals provide complementary value to outcome supervision, significantly enhancing test-time scaling. We hope AgentProcessBench can foster future research in reward models and pave the way toward general agents. The code and data are available at https://github.com/RUCBM/AgentProcessBench.

Scaling up neural networks has led to remarkable performance across a wide range of tasks. Moreover, performance often follows reliable scaling laws as a function of training set size, model size, and compute, which offers valuable guidance as large-scale experiments are becoming increasingly expensive. However, previous work on scaling laws has primarily used private data \& models or focused on uni-modal language or vision learning. To address these limitations, we investigate scaling laws for contrastive language-image pre-training (CLIP) with the public LAION dataset and the open-source OpenCLIP repository. Our large-scale experiments involve models trained on up to two billion image-text pairs and identify power law scaling for multiple downstream tasks including zero-shot classification, retrieval, linear probing, and end-to-end fine-tuning. We find that the training distribution plays a key role in scaling laws as the OpenAI and OpenCLIP models exhibit different scaling behavior despite identical model architectures and similar training recipes. We open-source our evaluation workflow and all models, including the largest public CLIP models, to ensure reproducibility and make scaling laws research more accessible. Source code and instructions to reproduce this study will be available at https://github.com/LAION-AI/scaling-laws-openclip

The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well-established, yet their effective deployment necessitates careful hyperparameter optimization. Through extensive empirical studies involving grid searches across diverse configurations, we discover universal scaling laws governing these hyperparameters: optimal learning rate follows a power-law relationship with both model parameters and data sizes, while optimal batch size scales primarily with data sizes. Our analysis reveals a convex optimization landscape for hyperparameters under fixed models and data size conditions. This convexity implies an optimal hyperparameter plateau. We contribute a universal, plug-and-play optimal hyperparameter tool for the community. Its estimated values on the test set are merely 0.07\% away from the globally optimal LLM performance found via an exhaustive search. These laws demonstrate remarkable robustness across variations in model sparsity, training data distribution, and model shape. To our best known, this is the first work that unifies different model shapes and structures, such as Mixture-of-Experts models and dense transformers, as well as establishes optimal hyperparameter scaling laws across diverse data distributions. This exhaustive optimization process demands substantial computational resources, utilizing nearly one million NVIDIA H800 GPU hours to train 3,700 LLMs of varying sizes and hyperparameters from scratch and consuming approximately 100 trillion tokens in total. To facilitate reproducibility and further research, we will progressively release all loss measurements and model checkpoints through our designated repository https://step-law.github.io/

Developing artificial intelligence (AI) for vertical domains requires a solid data foundation for both training and evaluation. In this work, we introduce TrialPanorama, a large-scale, structured database comprising 1,657,476 clinical trial records aggregated from 15 global sources. The database captures key aspects of trial design and execution, including trial setups, interventions, conditions, biomarkers, and outcomes, and links them to standard biomedical ontologies such as DrugBank and MedDRA. This structured and ontology-grounded design enables TrialPanorama to serve as a unified, extensible resource for a wide range of clinical trial tasks, including trial planning, design, and summarization. To demonstrate its utility, we derive a suite of benchmark tasks directly from the TrialPanorama database. The benchmark spans eight tasks across two categories: three for systematic review (study search, study screening, and evidence summarization) and five for trial design (arm design, eligibility criteria, endpoint selection, sample size estimation, and trial completion assessment). The experiments using five state-of-the-art large language models (LLMs) show that while general-purpose LLMs exhibit some zero-shot capability, their performance is still inadequate for high-stakes clinical trial workflows. We release TrialPanorama database and the benchmark to facilitate further research on AI for clinical trials.

With the rapid advancement of agent-based methods in recent years, Agentic RAG has undoubtedly become an important research direction. Multi-hop reasoning, which requires models to engage in deliberate thinking and multi-step interaction, serves as a critical testbed for assessing such capabilities. However, existing benchmarks typically provide only final questions and answers, while lacking the intermediate hop-level questions that gradually connect atomic questions to the final multi-hop query. This limitation prevents researchers from analyzing at which step an agent fails and restricts more fine-grained evaluation of model capabilities. Moreover, most current benchmarks are manually constructed, which is both time-consuming and labor-intensive, while also limiting scalability and generalization. To address these challenges, we introduce AgenticRAGTracer, the first Agentic RAG benchmark that is primarily constructed automatically by large language models and designed to support step-by-step validation. Our benchmark spans multiple domains, contains 1,305 data points, and has no overlap with existing mainstream benchmarks. Extensive experiments demonstrate that even the best large language models perform poorly on our dataset. For instance, GPT-5 attains merely 22.6\% EM accuracy on the hardest portion of our dataset. Hop-aware diagnosis reveals that failures are primarily driven by distorted reasoning chains -- either collapsing prematurely or wandering into over-extension. This highlights a critical inability to allocate steps consistent with the task's logical structure, providing a diagnostic dimension missing in traditional evaluations. We believe our work will facilitate research in Agentic RAG and inspire further meaningful progress in this area. Our code and data are available at https://github.com/YqjMartin/AgenticRAGTracer.

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling steps. Accelerating DDMs by using larger step sizes typically introduces significant problems in generation quality, as it amplifies the impact of both the compounding decoding error due to factorized predictions and discretization error from numerical approximations, leading to a significant decrease in sampling quality. To address these challenges, we propose learnable sampler distillation (LSD), a novel approach to train fast and high-fidelity samplers for DDMs. LSD employs a distillation approach where a student sampler with a few steps learns to align its intermediate score trajectory with that of a high-quality teacher sampler with numerous steps. This alignment is achieved by optimizing learnable sampler coefficients that adaptively adjust sampling dynamics. Additionally, we further propose LSD+, which also learns time schedules that allocate steps non-uniformly. Experiments across text generation, image generation, and synthetic tasks demonstrate that our proposed approaches outperform existing samplers for DDMs, achieving substantially higher sampling quality with significantly fewer sampling steps. Our code is available at https://github.com/feiyangfu/LSD{https://github.com/feiyangfu/LSD}.

Biological protocols are fundamental to reproducible and safe life science research. While LLMs excel on general tasks, their systematic evaluation on these highly specialized, accuracy-critical, and inherently procedural texts remains limited. In this work, we present BioProBench, the first large-scale, integrated multi-task benchmark for biological protocol understanding and reasoning. While limited benchmarks have touched upon specific aspects like protocol QA, BioProBench provides a comprehensive suite of five core tasks: Protocol Question Answering, Step Ordering, Error Correction, Protocol Generation, and Protocol Reasoning, enabling a holistic evaluation of LLMs on procedural biological texts. Built upon 27K original protocols, it yields nearly 556K high-quality structured instances. We evaluate 12 mainstream open/closed-source LLMs on BioProBench. Experimental results reveal that while top models preform well on surface understanding tasks, struggle significantly with deep reasoning and structured generation tasks like ordering and generation. Furthermore, model comparisons reveal diverse performance: certain open-source models approach closed-source levels on some tasks, yet bio-specific small models lag behind general LLMs, indicating limitations on complex procedural content. Overall, our findings underscore that procedural reasoning within biological protocols represents a significant challenge for current LLMs. BioProBench serves as a standardized framework to diagnose these specific limitations and guide the development of AI systems better equipped for safely automating complex scientific procedures. The code and data are available at: https://github.com/YuyangSunshine/bioprotocolbench and https://huggingface.co/datasets/GreatCaptainNemo/BioProBench.

Large Language Models (LLMs) can enhance reasoning capabilities through test-time scaling by generating multiple traces. However, the combination of lengthy reasoning traces with multiple sampling introduces substantial computation and high end-to-end latency. Prior work on accelerating this process has relied on similarity-based or confidence-based pruning, but these signals do not reliably indicate trace quality. To address these limitations, we propose STEP: Step-level Trace Evaluation and Pruning, a novel pruning framework that evaluates reasoning steps using hidden states and dynamically prunes unpromising traces during generation. We train a lightweight step scorer to estimate trace quality, and design a GPU memory-aware pruning strategy that triggers pruning as the GPU memory is saturated by KV cache to reduce end-to-end latency. Experiments across challenging reasoning benchmarks demonstrate that STEP reduces end-to-end inference latency by 45%-70% on average compared to self-consistency while also improving reasoning accuracy. Our code is released at: https://github.com/Supercomputing-System-AI-Lab/STEP

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and continual learning from execution. To address these issues, in this work, we propose S1-NexusAgent, a self-evolving agent framework designed for multidisciplinary scientific research. S1-NexusAgent adopts a hierarchical Plan-and-CodeAct execution paradigm, decoupling global scientific planning from subtask-level tool execution through a dual-loop architecture, thereby enabling stable modeling of complex research workflows. The system natively supports the Model Context Protocol (MCP), integrates up to thousands of cross-disciplinary scientific tools, and achieves efficient orchestration of heterogeneous research tools via intention-aware dynamic tool retrieval and hot-plug mechanisms. To address long-context and large-scale data challenges in scientific settings, S1-NexusAgent introduces object-reference-based sparse context management, which enables sub-task context isolation and intermediate result compression. Building on this, a Critic Agent automatically evaluates complete execution trajectories and distills high-quality research paths into reusable Scientific Skills, forming a closed loop for continuous self-evolution, which is valuable for sustainable and long-horizon scientific research. Experiments on authoritative scientific benchmarks involving long-horizon planning and complex specialized tool orchestration, including biomini-eval (biology), ChemBench (chemistry), and MatSciBench (material science), demonstrate that S1-NexusAgent achieves state-of-the-art performance, validating its effectiveness and generalization capability in complex scientific tasks.

Standard evaluation protocols reveal a counterintuitive phenomenon: on 7.7% of benchmark problems spanning five datasets, larger language models underperform smaller ones by 28.4 percentage points despite 10-100x more parameters. Through systematic evaluation of 31 models (0.5B-405B parameters) across 1,485 problems, we identify the mechanism as spontaneous scale-dependent verbosity that introduces errors through overelaboration. Causal intervention experiments demonstrate this reflects correctable prompt design rather than fundamental capability limitations. Constraining large models to produce brief responses improves accuracy by 26 percentage points and reduces performance gaps by up to two-thirds. Most critically, brevity constraints completely reverse performance hierarchies on mathematical reasoning and scientific knowledge benchmarks, with large models achieving 7.7-15.9 percentage point advantages over small models -- direct inversions of the original gaps. These reversals prove large models possess superior latent capabilities that universal prompting masks. We validate findings through three independent contamination tests and demonstrate inverse scaling operates continuously across the full parameter spectrum, with dataset-specific optimal scales ranging from 0.5B to 3.0B parameters. Our results establish that maximizing large model performance requires scale-aware prompt engineering rather than universal evaluation protocols, with immediate implications for deployment: prompt adaptation simultaneously improves accuracy and reduces computational costs.

Understanding causality should be a core requirement of any attempt to build real impact through AI. Due to the inherent unobservability of counterfactuals, large randomised trials (RCTs) are the standard for causal inference. But large experiments are generically expensive, and randomisation carries its own costs, e.g. when suboptimal decisions are trialed. Recent work has proposed more sample-efficient alternatives to RCTs, but these are not adaptable to the downstream application for which the causal effect is sought. In this work, we develop a task-specific approach to experimental design and derive sampling strategies customised to particular downstream applications. Across a range of important tasks, real-world datasets, and sample sizes, our method outperforms other benchmarks, e.g. requiring an order-of-magnitude less data to match RCT performance on targeted marketing tasks.

We study the role of batch size in stochastic conditional gradient methods under a μ-Kurdyka-Łojasiewicz (μ-KL) condition. Focusing on momentum-based stochastic conditional gradient algorithms (e.g., Scion), we derive a new analysis that explicitly captures the interaction between stepsize, batch size, and stochastic noise. Our study reveals a regime-dependent behavior: increasing the batch size initially improves optimization accuracy but, beyond a critical threshold, the benefits saturate and can eventually degrade performance under a fixed token budget. Notably, the theory predicts the magnitude of the optimal stepsize and aligns well with empirical practices observed in large-scale training. Leveraging these insights, we derive principled guidelines for selecting the batch size and stepsize, and propose an adaptive strategy that increases batch size and sequence length during training while preserving convergence guarantees. Experiments on NanoGPT are consistent with the theoretical predictions and illustrate the emergence of the predicted scaling regimes. Overall, our results provide a theoretical framework for understanding batch size scaling in stochastic conditional gradient methods and offer guidance for designing efficient training schedules in large-scale optimization.

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a trade-off: they either heavily rely on LLM-as-judge evaluations of automatically generated research outputs or optimize convenient yet isolated performance metrics that provide coarse proxies for scientific insight. To address this gap, we introduce FIRE-Bench (Full-cycle Insight Rediscovery Evaluation), a benchmark that evaluates agents through the rediscovery of established findings from recent, high-impact machine learning research. Agents are given only a high-level research question extracted from a published, verified study and must autonomously explore ideas, design experiments, implement code, execute their plans, and derive conclusions supported by empirical evidence. We evaluate a range of state-of-the-art agents with frontier LLMs backbones like gpt-5 on FIRE-Bench. Our results show that full-cycle scientific research remains challenging for current agent systems: even the strongest agents achieve limited rediscovery success (<50 F1), exhibit high variance across runs, and display recurring failure modes in experimental design, execution, and evidence-based reasoning. FIRE-Bench provides a rigorous and diagnostic framework for measuring progress toward reliable agent-driven scientific discovery.

With the rapid development of Model Context Protocol (MCP), the number of MCP servers has surpassed 10,000. However, existing MCP benchmarks are limited to single-server settings with only a few tools, hindering effective evaluation of agent capabilities in large-scale, real-world scenarios. To address this limitation, we present LiveMCPBench, the first comprehensive benchmark comprising 95 real-world tasks grounded in the MCP ecosystem, designed to evaluate LLM agents at scale across diverse servers. To support a scalable and reproducible evaluation pipeline in large-scale MCP environments, we curate LiveMCPTool, a diverse and readily deployable collection of 70 MCP servers and 527 tools. Furthermore, we introduce LiveMCPEval, an LLM-as-a-Judge framework that enables automated and adaptive evaluation in dynamic, time-varying task environments, achieving 81% agreement with human reviewers. Finally, we propose the MCP Copilot Agent, a multi-step agent that routes tools for dynamic planning and executes tools for API interaction across the entire LiveMCPTool suite. Our evaluation covers 10 leading models, with the best-performing model (Claude-Sonnet-4) reaching a 78.95% success rate. However, we observe large performance variance across models, and several widely-used models perform poorly in LiveMCPBench's complex, tool-rich environments. Overall, LiveMCPBench offers the first unified framework for benchmarking LLM agents in realistic, tool-rich, and dynamic MCP environments, laying a solid foundation for scalable and reproducible research on agent capabilities. Our code and data will be publicly available at https://icip-cas.github.io/LiveMCPBench.

Large Language Models (LLMs) represent a significant stride toward Artificial General Intelligence. As scaling laws underscore the potential of increasing model sizes, the academic community has intensified its investigations into LLMs with capacities exceeding 50 billion parameters. This technical report builds on our prior work with Tele-FLM (also known as FLM-2), a publicly available 52-billion-parameter model. We delve into two primary areas: we first discuss our observation of Supervised Fine-tuning (SFT) on Tele-FLM-52B, which supports the "less is more" approach for SFT data construction; second, we demonstrate our experiments and analyses on the best practices for progressively growing a model from 52 billion to 102 billion, and subsequently to 1 trillion parameters. We will open-source a 1T model checkpoint, namely Tele-FLM-1T, to advance further training and research.

Large Language Models (LLMs) are often described as being instances of foundation models - that is, models that transfer strongly across various tasks and conditions in few-show or zero-shot manner, while exhibiting scaling laws that predict function improvement when increasing the pre-training scale. These claims of excelling in different functions and tasks rely on measurements taken across various sets of standardized benchmarks showing high scores for such models. We demonstrate here a dramatic breakdown of function and reasoning capabilities of state-of-the-art models trained at the largest available scales which claim strong function, using a simple, short, conventional common sense problem formulated in concise natural language, easily solvable by humans. The breakdown is dramatic, as models also express strong overconfidence in their wrong solutions, while providing often non-sensical "reasoning"-like explanations akin to confabulations to justify and backup the validity of their clearly failed responses, making them sound plausible. Various standard interventions in an attempt to get the right solution, like various type of enhanced prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We take these initial observations to the scientific and technological community to stimulate urgent re-assessment of the claimed capabilities of current generation of LLMs, Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such basic reasoning deficits that obviously manage to remain undiscovered by current state-of-the-art evaluation procedures and benchmarks. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/AIW

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate whether these models adhere to predictable scaling laws under fixed computational budgets, which is a crucial understanding for optimally allocating resources between model size, data volume, and molecular representation. In this study, we systematically investigate the scaling behavior of molecular language models across both pretraining and downstream tasks. We train 300 models and conduct over 10,000 experiments, rigorously controlling compute budgets while independently varying model size, number of training tokens, and molecular representation. Our results demonstrate clear scaling laws in molecular models for both pretraining and downstream transfer, reveal the substantial impact of molecular representation on performance, and explain previously observed inconsistencies in scaling behavior for molecular generation. Additionally, we publicly release the largest library of molecular language models to date to facilitate future research and development. Code and models are available at https://github.com/SZU-ADDG/MLM-Scaling.

As we scale to more massive machine learning models, the frequent synchronization demands inherent in data-parallel approaches create significant slowdowns, posing a critical challenge to further scaling. Recent work develops an approach (DiLoCo) that relaxes synchronization demands without compromising model quality. However, these works do not carefully analyze how DiLoCo's behavior changes with model size. In this work, we study the scaling law behavior of DiLoCo when training LLMs under a fixed compute budget. We focus on how algorithmic factors, including number of model replicas, hyperparameters, and token budget affect training in ways that can be accurately predicted via scaling laws. We find that DiLoCo scales both predictably and robustly with model size. When well-tuned, DiLoCo scales better than data-parallel training with model size, and can outperform data-parallel training even at small model sizes. Our results showcase a more general set of benefits of DiLoCo than previously documented, including increased optimal batch sizes, improved downstream generalization with scale, and improved evaluation loss for a fixed token budget.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

While AI systems demonstrate exponentially improving capabilities, the pace of AI research itself remains linearly bounded by human cognitive capacity, creating an increasingly severe development bottleneck. We present ASI-Arch, the first demonstration of Artificial Superintelligence for AI research (ASI4AI) in the critical domain of neural architecture discovery--a fully autonomous system that shatters this fundamental constraint by enabling AI to conduct its own architectural innovation. Moving beyond traditional Neural Architecture Search (NAS), which is fundamentally limited to exploring human-defined spaces, we introduce a paradigm shift from automated optimization to automated innovation. ASI-Arch can conduct end-to-end scientific research in the domain of architecture discovery, autonomously hypothesizing novel architectural concepts, implementing them as executable code, training and empirically validating their performance through rigorous experimentation and past experience. ASI-Arch conducted 1,773 autonomous experiments over 20,000 GPU hours, culminating in the discovery of 106 innovative, state-of-the-art (SOTA) linear attention architectures. Like AlphaGo's Move 37 that revealed unexpected strategic insights invisible to human players, our AI-discovered architectures demonstrate emergent design principles that systematically surpass human-designed baselines and illuminate previously unknown pathways for architectural innovation. Crucially, we establish the first empirical scaling law for scientific discovery itself--demonstrating that architectural breakthroughs can be scaled computationally, transforming research progress from a human-limited to a computation-scalable process. We provide comprehensive analysis of the emergent design patterns and autonomous research capabilities that enabled these breakthroughs, establishing a blueprint for self-accelerating AI systems.

Existing data generation methods suffer from exploration limits, embodiment gaps, and low signal-to-noise ratios, leading to performance degradation during self-iteration. To address these challenges, we propose Seed2Scale, a self-evolving data engine that overcomes the data bottleneck through a heterogeneous synergy of "small-model collection, large-model evaluation, and target-model learning". Starting with as few as four seed demonstrations, the engine employs the lightweight Vision-Language-Action model, SuperTiny, as a dedicated collector, leveraging its strong inductive bias for robust exploration in parallel environments. Concurrently, a pre-trained Vision-Language Model is integrated as a Verifer to autonomously perform success/failure judgment and quality scoring for the massive generated trajectories. Seed2Scale effectively mitigates model collapse, ensuring the stability of the self-evolution process. Experimental results demonstrate that Seed2Scale exhibits signifcant scaling potential: as iterations progress, the success rate of the target model shows a robust upward trend, achieving a performance improvement of 131.2%. Furthermore, Seed2Scale signifcantly outperforms existing data augmentation methods, providing a scalable and cost-effective pathway for the large-scale development of Generalist Embodied AI. Project page: https://terminators2025.github.io/Seed2Scale.github.io

AI is increasingly playing a pivotal role in transforming how scientific discoveries are made. We introduce The AI Scientist-v2, an end-to-end agentic system capable of producing the first entirely AI generated peer-review-accepted workshop paper. This system iteratively formulates scientific hypotheses, designs and executes experiments, analyzes and visualizes data, and autonomously authors scientific manuscripts. Compared to its predecessor (v1, Lu et al., 2024 arXiv:2408.06292), The AI Scientist-v2 eliminates the reliance on human-authored code templates, generalizes effectively across diverse machine learning domains, and leverages a novel progressive agentic tree-search methodology managed by a dedicated experiment manager agent. Additionally, we enhance the AI reviewer component by integrating a Vision-Language Model (VLM) feedback loop for iterative refinement of content and aesthetics of the figures. We evaluated The AI Scientist-v2 by submitting three fully autonomous manuscripts to a peer-reviewed ICLR workshop. Notably, one manuscript achieved high enough scores to exceed the average human acceptance threshold, marking the first instance of a fully AI-generated paper successfully navigating a peer review. This accomplishment highlights the growing capability of AI in conducting all aspects of scientific research. We anticipate that further advancements in autonomous scientific discovery technologies will profoundly impact human knowledge generation, enabling unprecedented scalability in research productivity and significantly accelerating scientific breakthroughs, greatly benefiting society at large. We have open-sourced the code at https://github.com/SakanaAI/AI-Scientist-v2 to foster the future development of this transformative technology. We also discuss the role of AI in science, including AI safety.

The foundation of reproducible science lies in protocols that are precise, logically ordered, and executable. The autonomous generation of these protocols through natural language queries could greatly improve the efficiency of the reproduction process. However, current leading large language models (LLMs) often generate incomplete or inconsistent protocols, limiting their utility. To address this limitation, we first introduce SciRecipe, a large-scale dataset of over 12K structured protocols spanning 27 biological subfields and encompassing both comprehension and problem-solving tasks. To further improve protocol generation, we propose the "Sketch-and-Fill" paradigm, which separates analysis, structuring, and expression to ensure each step is explicit and verifiable. Complementing this, the structured component-based reward mechanism evaluates step granularity, action order, and semantic fidelity, aligning model optimization with experimental reliability. Building on these components, we develop Thoth, trained through a staged Knowledge-to-Action process that progresses from knowledge acquisition to operational reasoning and ultimately to robust, executable protocol generation. Across multiple benchmarks, Thoth consistently surpasses both proprietary and open-source LLMs, achieving significant improvements in step alignment, logical sequencing, and semantic accuracy. Our approach paves the way for reliable scientific assistants that bridge knowledge with experimental execution. All data, code, and models will be released publicly.

The scaling hypothesis motivates the expansion of models past trillions of parameters as a path towards better performance. Recent significant developments, such as GPT-3, have been driven by this conjecture. However, as models scale-up, training them efficiently with backpropagation becomes difficult. Because model, pipeline, and data parallelism distribute parameters and gradients over compute nodes, communication is challenging to orchestrate: this is a bottleneck to further scaling. In this work, we argue that alternative training methods can mitigate these issues, and can inform the design of extreme-scale training hardware. Indeed, using a synaptically asymmetric method with a parallelizable backward pass, such as Direct Feedback Alignement, communication needs are drastically reduced. We present a photonic accelerator for Direct Feedback Alignment, able to compute random projections with trillions of parameters. We demonstrate our system on benchmark tasks, using both fully-connected and graph convolutional networks. Our hardware is the first architecture-agnostic photonic co-processor for training neural networks. This is a significant step towards building scalable hardware, able to go beyond backpropagation, and opening new avenues for deep learning.

Efficient experiment reproduction is critical to accelerating progress in artificial intelligence. However, the inherent complexity of method design and training procedures presents substantial challenges for automation. Notably, reproducing experiments often requires implicit domain-specific knowledge not explicitly documented in the original papers. To address this, we introduce the paper lineage algorithm, which identifies and extracts implicit knowledge from the relevant references cited by the target paper. Building on this idea, we propose AutoReproduce, a multi-agent framework capable of automatically reproducing experiments described in research papers in an end-to-end manner. AutoReproduce enhances code executability by generating unit tests alongside the reproduction process. To evaluate the reproduction capability, we construct ReproduceBench, a benchmark annotated with verified implementations, and introduce novel evaluation metrics to assess both the reproduction and execution fidelity. Experimental results demonstrate that AutoReproduce outperforms the existing strong agent baselines on all five evaluation metrics by a peak margin of over 70%. In particular, compared to the official implementations, AutoReproduce achieves an average performance gap of 22.1% on 89.74% of the executable experiment runs. The code will be available at https://github.com/AI9Stars/AutoReproduce.

Large language models have been shown to achieve remarkable performance across a variety of natural language tasks using few-shot learning, which drastically reduces the number of task-specific training examples needed to adapt the model to a particular application. To further our understanding of the impact of scale on few-shot learning, we trained a 540-billion parameter, densely activated, Transformer language model, which we call Pathways Language Model PaLM. We trained PaLM on 6144 TPU v4 chips using Pathways, a new ML system which enables highly efficient training across multiple TPU Pods. We demonstrate continued benefits of scaling by achieving state-of-the-art few-shot learning results on hundreds of language understanding and generation benchmarks. On a number of these tasks, PaLM 540B achieves breakthrough performance, outperforming the finetuned state-of-the-art on a suite of multi-step reasoning tasks, and outperforming average human performance on the recently released BIG-bench benchmark. A significant number of BIG-bench tasks showed discontinuous improvements from model scale, meaning that performance steeply increased as we scaled to our largest model. PaLM also has strong capabilities in multilingual tasks and source code generation, which we demonstrate on a wide array of benchmarks. We additionally provide a comprehensive analysis on bias and toxicity, and study the extent of training data memorization with respect to model scale. Finally, we discuss the ethical considerations related to large language models and discuss potential mitigation strategies.

Recent advances in video generation have opened new avenues for macroscopic simulation of complex dynamic systems, but their application to microscopic phenomena remains largely unexplored. Microscale simulation holds great promise for biomedical applications such as drug discovery, organ-on-chip systems, and disease mechanism studies, while also showing potential in education and interactive visualization. In this work, we introduce MicroWorldBench, a multi-level rubric-based benchmark for microscale simulation tasks. MicroWorldBench enables systematic, rubric-based evaluation through 459 unique expert-annotated criteria spanning multiple microscale simulation task (e.g., organ-level processes, cellular dynamics, and subcellular molecular interactions) and evaluation dimensions (e.g., scientific fidelity, visual quality, instruction following). MicroWorldBench reveals that current SOTA video generation models fail in microscale simulation, showing violations of physical laws, temporal inconsistency, and misalignment with expert criteria. To address these limitations, we construct MicroSim-10K, a high-quality, expert-verified simulation dataset. Leveraging this dataset, we train MicroVerse, a video generation model tailored for microscale simulation. MicroVerse can accurately reproduce complex microscale mechanism. Our work first introduce the concept of Micro-World Simulation and present a proof of concept, paving the way for applications in biology, education, and scientific visualization. Our work demonstrates the potential of educational microscale simulations of biological mechanisms. Our data and code are publicly available at https://github.com/FreedomIntelligence/MicroVerse

World foundation models, which simulate the physical world by predicting future states from current observations and inputs, have become central to many applications in physical intelligence, including autonomous driving and robotics. However, these models require substantial computational resources for pretraining and are further constrained by available data during post-training. As such, scaling computation at test time emerges as both a critical and practical alternative to traditional model enlargement or re-training. In this work, we introduce SWIFT, a test-time scaling framework tailored for WFMs. SWIFT integrates our extensible WFM evaluation toolkit with process-level inference strategies, including fast tokenization, probability-based Top-K pruning, and efficient beam search. Empirical results on the COSMOS model demonstrate that test-time scaling exists even in a compute-optimal way. Our findings reveal that test-time scaling laws hold for WFMs and that SWIFT provides a scalable and effective pathway for improving WFM inference without retraining or increasing model size. The code is available at https://github.com/Mia-Cong/SWIFT.git.

The crystallization of modeling methods around the Transformer architecture has been a boon for practitioners. Simple, well-motivated architectural variations can transfer across tasks and scale, increasing the impact of modeling research. However, with the emergence of state-of-the-art 100B+ parameters models, large language models are increasingly expensive to accurately design and train. Notably, it can be difficult to evaluate how modeling decisions may impact emergent capabilities, given that these capabilities arise mainly from sheer scale alone. In the process of building BLOOM--the Big Science Large Open-science Open-access Multilingual language model--our goal is to identify an architecture and training setup that makes the best use of our 1,000,000 A100-GPU-hours budget. Specifically, we perform an ablation study at the billion-parameter scale comparing different modeling practices and their impact on zero-shot generalization. In addition, we study the impact of various popular pre-training corpora on zero-shot generalization. We also study the performance of a multilingual model and how it compares to the English-only one. Finally, we consider the scaling behaviour of Transformers to choose the target model size, shape, and training setup. All our models and code are open-sourced at https://huggingface.co/bigscience .

Predicting the evolution of complex physical systems remains a central problem in science and engineering. Despite rapid progress in scientific Machine Learning (ML) models, a critical bottleneck is the lack of expensive real-world data, resulting in most current models being trained and validated on simulated data. Beyond limiting the development and evaluation of scientific ML, this gap also hinders research into essential tasks such as sim-to-real transfer. We introduce RealPDEBench, the first benchmark for scientific ML that integrates real-world measurements with paired numerical simulations. RealPDEBench consists of five datasets, three tasks, eight metrics, and ten baselines. We first present five real-world measured datasets with paired simulated datasets across different complex physical systems. We further define three tasks, which allow comparisons between real-world and simulated data, and facilitate the development of methods to bridge the two. Moreover, we design eight evaluation metrics, spanning data-oriented and physics-oriented metrics, and finally benchmark ten representative baselines, including state-of-the-art models, pretrained PDE foundation models, and a traditional method. Experiments reveal significant discrepancies between simulated and real-world data, while showing that pretraining with simulated data consistently improves both accuracy and convergence. In this work, we hope to provide insights from real-world data, advancing scientific ML toward bridging the sim-to-real gap and real-world deployment. Our benchmark, datasets, and instructions are available at https://realpdebench.github.io/.

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a trade-off between scientific relevance, scalability, and resistance to memorization. Furthermore, they oversimplify discovery as static function fitting, failing to capture the authentic scientific process of uncovering embedded laws through the interactive exploration of complex model systems. To address these critical gaps, we introduce NewtonBench, a benchmark comprising 324 scientific law discovery tasks across 12 physics domains. Our design mitigates the evaluation trilemma by using metaphysical shifts - systematic alterations of canonical laws - to generate a vast suite of problems that are scalable, scientifically relevant, and memorization-resistant. Moreover, we elevate the evaluation from static function fitting to interactive model discovery, requiring agents to experimentally probe simulated complex systems to uncover hidden principles. Our extensive experiment reveals a clear but fragile capability for discovery in frontier LLMs: this ability degrades precipitously with increasing system complexity and exhibits extreme sensitivity to observational noise. Notably, we uncover a paradoxical effect of tool assistance: providing a code interpreter can hinder more capable models by inducing a premature shift from exploration to exploitation, causing them to satisfice on suboptimal solutions. These results demonstrate that robust, generalizable discovery in complex, interactive environments remains the core challenge. By providing a scalable, robust, and scientifically authentic testbed, NewtonBench offers a crucial tool for measuring true progress and guiding the development of next-generation AI agents capable of genuine scientific discovery.

Language models are increasingly used in scientific discovery to generate hypotheses, propose candidate solutions, implement systems, and iteratively refine them. At the core of these trial-and-error loops lies evaluation: the process of obtaining feedback on candidate solutions via verifiers, simulators, or task-specific scoring functions. While prior work has highlighted the importance of evaluation, it has not explicitly formulated the problem of how evaluation-driven discovery loops can be scaled up in a principled and effective manner to push the boundaries of scientific discovery, a problem this paper seeks to address. We introduce Simple Test-time Evaluation-driven Scaling (SimpleTES), a general framework that strategically combines parallel exploration, feedback-driven refinement, and local selection, revealing substantial gains unlocked by scaling evaluation-driven discovery loops along the right dimensions. Across 21 scientific problems spanning six domains, SimpleTES discovers state-of-the-art solutions using gpt-oss models, consistently outperforming both frontier-model baselines and sophisticated optimization pipelines. Particularly, we sped up the widely used LASSO algorithm by over 2x, designed quantum circuit routing policies that reduce gate overhead by 24.5%, and discovered new Erdos minimum overlap constructions that surpass the best-known results. Beyond novel discoveries, SimpleTES produces trajectory-level histories that naturally supervise feedback-driven learning. When post-trained on successful trajectories, models not only improve efficiency on seen problems but also generalize to unseen problems, discovering solutions that base models fail to uncover. Together, our results establish effective evaluation-driven loop scaling as a central axis for advancing LLM-driven scientific discovery, and provide a simple yet practical framework for realizing these gains.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Test-time compute scaling has emerged as a powerful paradigm for enhancing mathematical reasoning in large language models (LLMs) by allocating additional computational resources during inference. However, current methods employ uniform resource distribution across all reasoning sub-problems, creating fundamental bottlenecks where challenging sub-problems receive insufficient attention while routine operations consume disproportionate resources. This uniform allocation creates performance bottlenecks where additional computational resources yield diminishing returns. Inspired by dual-process theory, we propose SCALE (Selective Resource Allocation), a framework that selectively allocates computational resources based on sub-problem difficulty. SCALE operates through four stages: (1) problem decomposition into sequential reasoning sub-problems, (2) difficulty assessment of each sub-problem to distinguish between routine operations and computationally challenging sub-problems, (3) selective processing mode assignment between System 1 for simple sub-problems and System 2 for complex ones, and (4) sequential execution with context propagation. By concentrating resources on challenging sub-problems while processing routine operations efficiently, SCALE achieves substantial performance improvements with superior resource utilization. Extensive experiments demonstrate that SCALE significantly outperforms uniform scaling baselines, achieving accuracy improvements of up to 13.75 percentage points (57.50% to 71.25% on AIME25) while reducing computational costs by 33%-53%, representing a major advance in test-time scaling that addresses fundamental limitations of current approaches.

World models are emerging as a foundational paradigm for scalable, data-efficient embodied AI. In this work, we present GigaWorld-0, a unified world model framework designed explicitly as a data engine for Vision-Language-Action (VLA) learning. GigaWorld-0 integrates two synergistic components: GigaWorld-0-Video, which leverages large-scale video generation to produce diverse, texture-rich, and temporally coherent embodied sequences under fine-grained control of appearance, camera viewpoint, and action semantics; and GigaWorld-0-3D, which combines 3D generative modeling, 3D Gaussian Splatting reconstruction, physically differentiable system identification, and executable motion planning to ensure geometric consistency and physical realism. Their joint optimization enables the scalable synthesis of embodied interaction data that is visually compelling, spatially coherent, physically plausible, and instruction-aligned. Training at scale is made feasible through our efficient GigaTrain framework, which exploits FP8-precision and sparse attention to drastically reduce memory and compute requirements. We conduct comprehensive evaluations showing that GigaWorld-0 generates high-quality, diverse, and controllable data across multiple dimensions. Critically, VLA model (e.g., GigaBrain-0) trained on GigaWorld-0-generated data achieve strong real-world performance, significantly improving generalization and task success on physical robots without any real-world interaction during training.

Understanding the biological mechanism of disease is critical for medicine, and in particular drug discovery. AI-powered analysis of genome-scale biological data hold great potential in this regard. The increasing availability of single-cell RNA sequencing data has enabled the development of large foundation models for disease biology. However, existing foundation models either do not improve or only modestly improve over task-specific models in downstream applications. Here, we explored two avenues for improving the state-of-the-art. First, we scaled the pre-training dataset to 116 million cells, which is larger than those used by previous models. Second, we leveraged the availability of large-scale biological annotations as a form of supervision during pre-training. We trained the TEDDY family of models comprising six transformer-based state-of-the-art single-cell foundation models with 70 million, 160 million, and 400 million parameters. We vetted our models on two downstream evaluation tasks -- identifying the underlying disease state of held-out donors not seen during training and distinguishing healthy cells from diseased ones for disease conditions and donors not seen during training. Scaling experiments showed that performance improved predictably with both data volume and parameter count. Our models showed substantial improvement over existing work on the first task and more muted improvements on the second.

Modern AI progress has been driven by ML methods that are generalizable across settings and scalable to larger regimes. As large language models demonstrate advanced capabilities in reasoning, coding, and engineering tasks, it is increasingly important to understand whether they can discover such methods rather than only apply existing ones. We introduce MLS-Bench, a benchmark for evaluating whether AI systems can invent generalizable and scalable ML methods. MLS-Bench contains 140 tasks across 12 domains, each requiring an agent to improve one targeted component of an ML system or algorithm and demonstrate that the improvement generalizes across controlled settings and scales. We find that current agents remain far from reliably surpassing human-designed methods, and that engineering-style tuning is easier for them than genuine method invention. We further study the effects of test-time scaling, adaptive compute allocation, and context provision on agents' discovery performance, together with case studies of their behavior. Our analyses suggest that the bottleneck is not only in proposing new methods, but also in the scientific insight needed to plan, validate, and scale claims about them. More search, compute, or context alone does not remove this bottleneck. We build and maintain a community platform for cumulative and comparable iteration, and release the data and code at https://mls-bench.com.

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging from general-purpose "deep research" systems to specialized science-specific agents, such as AI Scientist and AIGS. Rigorous evaluation of these agents is critical for progress. Yet existing benchmarks fall short on several fronts: they (1) fail to provide holistic, product-informed measures of real-world use cases such as science research; (2) lack reproducible agent tools necessary for a controlled comparison of core agentic capabilities; (3) do not account for confounding variables such as model cost and tool access; (4) do not provide standardized interfaces for quick agent prototyping and evaluation; and (5) lack comprehensive baseline agents necessary to identify true advances. In response, we define principles and tooling for more rigorously benchmarking agents. Using these, we present AstaBench, a suite that provides the first holistic measure of agentic ability to perform scientific research, comprising 2400+ problems spanning the entire scientific discovery process and multiple scientific domains, and including many problems inspired by actual user requests to deployed Asta agents. Our suite comes with the first scientific research environment with production-grade search tools that enable controlled, reproducible evaluation, better accounting for confounders. Alongside, we provide a comprehensive suite of nine science-optimized classes of Asta agents and numerous baselines. Our extensive evaluation of 57 agents across 22 agent classes reveals several interesting findings, most importantly that despite meaningful progress on certain individual aspects, AI remains far from solving the challenge of science research assistance.

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

Large Action Models (LAMs) extend large language models by enabling autonomous decision-making and tool execution, making them promising for automating scientific workflows. However, scientific workflows impose strict requirements on reproducibility, auditability, and deterministic execution, which are not satisfied by generic LLM-based agents. Unconstrained action generation can lead to silent state changes, non-deterministic executions, and irreproducible experimental results, limiting the applicability of LAMs in scientific settings. In this paper, we propose R-LAM, a reproducibility-constrained framework for applying Large Action Models to scientific workflow automation. R-LAM introduces structured action schemas, deterministic execution policies, and explicit provenance tracking to ensure that every action and intermediate artifact is auditable and replayable. The framework supports failure-aware execution loops and controlled workflow forking, enabling iterative experimentation without compromising reproducibility. We implement R-LAM as a lightweight Python framework and release it as an open-source PyPI package to facilitate reproducible research. An experimental evaluation of representative scientific workflows demonstrates that R-LAM improves reproducibility success rates and execution reliability compared to unconstrained LLM-based agents, while retaining adaptive control over workflow execution.

Discovering scaling laws for predicting model performance at scale is a fundamental and open-ended challenge, mostly reliant on slow, case specific human experimentation. To investigate the potential for LLMs to automate this process, we collect over 5,000 experiments from existing literature and curate seven diverse scaling law discovery tasks. While existing agents struggle to produce accurate law formulas, this paper introduces SLDAgent, an evolution-based agent that co-optimize the scaling law model and the parameters, enabling it to autonomously explore complex relationships between variables. For the first time, we demonstrates that SLDAgent can automatically discover laws that exhibit consistently more accurate extrapolation than their established, human-derived counterparts across all tasks. Through comprehensive analysis, we elucidate why these discovered laws are superior and verify their practical utility in both pretraining and finetuning applications. This work establishes a new paradigm for agentic scientific discovery, showing that AI systems can understand their own scaling behavior, and can contribute novel and practical knowledge back to the research community.

Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often wastes resources, yields inefficient designs, and misses critical insights. This tutorial presents Bayesian Optimisation (BO), a principled probability-driven framework that formalises and automates this core scientific cycle. BO uses surrogate models (e.g., Gaussian processes) to model empirical observations as evolving hypotheses, and acquisition functions to guide experiment selection, balancing exploitation of known knowledge and exploration of uncharted domains to eliminate guesswork and manual trial-and-error. We first frame scientific discovery as an optimisation problem, then unpack BO's core components, end-to-end workflows, and real-world efficacy via case studies in catalysis, materials science, organic synthesis, and molecule discovery. We also cover critical technical extensions for scientific applications, including batched experimentation, heteroscedasticity, contextual optimisation, and human-in-the-loop integration. Tailored for a broad audience, this tutorial bridges AI advances in BO with practical natural science applications, offering tiered content to empower cross-disciplinary researchers to design more efficient experiments and accelerate principled scientific discovery.

Computer-use agents hold the promise of assisting in a wide range of digital economic activities. However, current research has largely focused on short-horizon tasks over a limited set of software with limited economic value, such as basic e-commerce and OS-configuration tasks. A key reason is that creating environments for complex software requires significant time and human effort, and therefore does not scale. To address this, we introduce Gym-Anything, a framework for converting any software into an interactive computer-use environment. We frame environment creation itself as a multi-agent task: a coding agent writes setup scripts, downloads real-world data, and configures the software, while producing evidence of correct setup. An independent audit agent then verifies evidence for the environment setup against a quality checklist. Using a taxonomy of economically valuable occupations grounded in U.S. GDP data, we apply this pipeline to 200 software applications with broad occupational coverage. The result is CUA-World, a collection of over 10K long-horizon tasks spanning domains from medical science and astronomy to engineering and enterprise systems, each configured with realistic data along with train and test splits. CUA-World also includes CUA-World-Long, a challenging long-horizon benchmark with tasks often requiring over 500 steps, far exceeding existing benchmarks. Distilling successful trajectories from the training split into a 2B vision-language model outperforms models 2times its size. We also apply the same auditing principle at test time: a separate VLM reviews completed trajectories and provides feedback on what remains, improving Gemini-3-Flash on CUA-World-Long from 11.5% to 14.0%. We release all code, infrastructure, and benchmark data to facilitate future research in realistic computer-use agents.

We present XLand-MiniGrid, a suite of tools and grid-world environments for meta-reinforcement learning research inspired by the diversity and depth of XLand and the simplicity and minimalism of MiniGrid. XLand-Minigrid is written in JAX, designed to be highly scalable, and can potentially run on GPU or TPU accelerators, democratizing large-scale experimentation with limited resources. To demonstrate the generality of our library, we have implemented some well-known single-task environments as well as new meta-learning environments capable of generating 10^8 distinct tasks. We have empirically shown that the proposed environments can scale up to 2^{13} parallel instances on the GPU, reaching tens of millions of steps per second.

LLM agents are increasingly expected to function as general-purpose systems capable of resolving open-ended user requests. While existing benchmarks focus on domain-aware environments for developing specialized agents, evaluating general-purpose agents requires more realistic settings that challenge them to operate across multiple skills and tools within a unified environment. We introduce General AgentBench, a benchmark that provides such a unified framework for evaluating general LLM agents across search, coding, reasoning, and tool-use domains. Using General AgentBench, we systematically study test-time scaling behaviors under sequential scaling (iterative interaction) and parallel scaling (sampling multiple trajectories). Evaluation of ten leading LLM agents reveals a substantial performance degradation when moving from domain-specific evaluations to this general-agent setting. Moreover, we find that neither scaling methodology yields effective performance improvements in practice, due to two fundamental limitations: context ceiling in sequential scaling and verification gap in parallel scaling. Code is publicly available at https://github.com/cxcscmu/General-AgentBench.

Reproducibility is central to research credibility, yet large-scale reanalysis of empricial data remains costly because replication packages vary widely in structure, software environment, and documentation. We develop and evaluate an agentic AI workflow that addresses this execution bottleneck while preserving scientific rigor. The system separates scientific reasoning from computational execution: researchers design fixed diagnostic templates, and the workflow automates the acquisition, harmonization, and execution of replication materials using pre-specified, version-controlled code. A structured knowledge layer records resolved failure patterns, enabling adaptation across heterogeneous studies while keeping each pipeline version transparent and stable. We evaluate this workflow on 92 instrumental variable (IV) studies, including 67 with manually verified reproducible 2SLS estimates and 25 newly published IV studies under identical criteria. For each paper, we analyze up to three two-stage least squares (2SLS) specifications, totaling 215. Across the 92 papers, the system achieves 87% end-to-end success overall. Conditional on accessible data and code, reproducibility is 100% at both the paper and specification levels. The framework substantially lowers the cost of executing established empirical protocols and can be adapted in empirical settings where analytic templates and norms of transparency are well established.

Diffusion models achieve remarkable generation quality but suffer from computational intensive sampling due to suboptimal step discretization. While existing works focus on optimizing denoising directions, we address the principled design of stepsize schedules. This paper proposes Optimal Stepsize Distillation, a dynamic programming framework that extracts theoretically optimal schedules by distilling knowledge from reference trajectories. By reformulating stepsize optimization as recursive error minimization, our method guarantees global discretization bounds through optimal substructure exploitation. Crucially, the distilled schedules demonstrate strong robustness across architectures, ODE solvers, and noise schedules. Experiments show 10x accelerated text-to-image generation while preserving 99.4% performance on GenEval. Our code is available at https://github.com/bebebe666/OptimalSteps.

Efficient multi-hop reasoning requires Large Language Models (LLMs) based agents to acquire high-value external knowledge iteratively. Previous work has explored reinforcement learning (RL) to train LLMs to perform search-based document retrieval, achieving notable improvements in QA performance, but underperform on complex, multi-hop QA resulting from the sparse rewards from global signal only. To address this gap in existing research, we introduce StepSearch, a framework for search LLMs that trained with step-wise proximal policy optimization method. It consists of richer and more detailed intermediate search rewards and token-level process supervision based on information gain and redundancy penalties to better guide each search step. We constructed a fine-grained question-answering dataset containing sub-question-level search trajectories based on open source datasets through a set of data pipeline method. On standard multi-hop QA benchmarks, it significantly outperforms global-reward baselines, achieving 11.2% and 4.2% absolute improvements for 3B and 7B models over various search with RL baselines using only 19k training data, demonstrating the effectiveness of fine-grained, stepwise supervision in optimizing deep search LLMs. Our code will be released on https://github.com/Zillwang/StepSearch.

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems, as well as a number of physics-based evaluations (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

We study parallel test-time scaling for long-horizon agentic tasks such as agentic search and deep research, where multiple rollouts are generated in parallel and aggregated into a final response. While such scaling has proven effective for chain-of-thought reasoning, agentic tasks pose unique challenges: trajectories are long, multi-turn, and tool-augmented, and outputs are often open-ended. Aggregating only final answers discards rich information from trajectories, while concatenating all trajectories exceeds the model's context window. To address this, we propose AggAgent, an aggregation agent that treats parallel trajectories as an environment. We equip it with lightweight tools to inspect candidate solutions and search across trajectories, enabling it to navigate and synthesize information on demand. Across six benchmarks and three model families (GLM-4.7, Qwen3.5, MiniMax-M2.5), AggAgent outperforms all existing aggregation methods-by up to 5.3% absolute on average and 10.3% on two deep research tasks-while adding minimal overhead, as the aggregation cost remains bounded by a single agentic rollout. Our findings establish agentic aggregation as an effective and cost-efficient approach to parallel test-time scaling.

The recent advent of powerful video generation models, such as Hunyuan, WanX, Veo3, and Kling, has inaugurated a new era in the field. However, the practical deployment of these models is severely impeded by their substantial computational overhead, which stems from enormous parameter counts and the iterative, multi-step sampling process required during inference. Prior research on accelerating generative models has predominantly followed two distinct trajectories: reducing the number of sampling steps (e.g., LCM, DMD, and MagicDistillation) or compressing the model size for more efficient inference (e.g., ICMD). The potential of simultaneously compressing both to create a fast and lightweight model remains an unexplored avenue. In this paper, we propose FastLightGen, an algorithm that transforms large, computationally expensive models into fast, lightweight counterparts. The core idea is to construct an optimal teacher model, one engineered to maximize student performance, within a synergistic framework for distilling both model size and inference steps. Our extensive experiments on HunyuanVideo-ATI2V and WanX-TI2V reveal that a generator using 4-step sampling and 30\% parameter pruning achieves optimal visual quality under a constrained inference budget. Furthermore, FastLightGen consistently outperforms all competing methods, establishing a new state-of-the-art in efficient video generation.

Test-Time Scaling (TTS) is a promising approach to progressively elicit the model's intelligence during inference. Recently, training-based TTS methods, such as continued reinforcement learning (RL), have further surged in popularity, while training-free TTS methods are gradually fading from prominence. However, the additional computation overhead of training amplifies the burden on test-time scaling. In this paper, we focus on training-free TTS methods for reasoning. We first design Conditional Step-level Self-refinement, a fine-grained sequential scaling method guided by process verification. On top of its effectiveness, we further combine it with other classical parallel scaling methods at the step level, to introduce a novel inference paradigm called Hybrid Test-Time Scaling. Extensive experiments on five instruction-tuned LLMs across different scales (3B-14B) and families demonstrate that hybrid strategy incorporating various training-free TTS methods at a fine granularity has considerable potential for expanding the reasoning performance boundaries of LLMs.

Recent advancements in Chain-of-Thoughts (CoT) and Program-of-Thoughts (PoT) methods have greatly enhanced language models' mathematical reasoning capabilities, facilitating their integration into instruction tuning datasets with LLMs. However, existing methods for large-scale dataset creation require substantial seed data and high computational costs for data synthesis, posing significant challenges for scalability. We introduce InfinityMATH, a scalable instruction tuning dataset for programmatic mathematical reasoning. The construction pipeline emphasizes decoupling numbers from mathematical problems to synthesize number-independent programs, enabling efficient and flexible scaling while minimizing dependency on specific numerical values. Fine-tuning experiments with open-source language and code models, such as Llama2 and CodeLlama, demonstrate the practical benefits of InfinityMATH. These fine-tuned models, showed significant relative improvements on both in-domain and out-of-domain benchmarks, ranging from 184.7% to 514.3% on average. Additionally, these models exhibited high robustness on the GSM8K+ and MATH+ benchmarks, which are enhanced version of test sets with simply the number variations. InfinityMATH ensures that models are more versatile and effective across a broader range of mathematical problems. The data is available at https://huggingface.co/datasets/flagopen/InfinityMATH.

We introduce DABstep, a novel benchmark for evaluating AI agents on realistic multi-step data analysis tasks. DABstep comprises over 450 real-world challenges derived from a financial analytics platform, requiring models to combine code-based data processing with contextual reasoning over heterogeneous documentation. Each task demands an iterative, multi-step problem-solving approach, testing capabilities in data manipulation, cross-referencing multiple sources, and precise result reporting. The benchmark provides a factoid-style answer format with automatic correctness checks for objective scoring at scale. We evaluate leading LLM-based agents, revealing a substantial performance gap: even the best agent achieves only 14.55% accuracy on the hardest tasks. We detail our benchmark's design, dataset composition, task formulation, evaluation protocol, report baseline results and analyze failure modes. DABstep is released with a public leaderboard and toolkit to accelerate research in autonomous data analysis.

We tackle the challenge of training reliable code-fixing agents in real repositories, where complex builds and shifting dependencies make evaluation unstable. We developed a verifiable pipeline with success defined as post-fix build validation and improved reproducibility across ~1K real issues by pinning dependencies and disabling automatic upgrades. Building on this, we introduced a scalable simplified pipeline for large-scale reinforcement learning (RL). Using this setup, we supervised fine-tuned Qwen3-32B in the full pipeline and applied RL on top of the SFT model in the simplified environment. The SFT model distilled from GPT-4.1 trajectories performs on par while being 56x smaller, and RL added 7-20% absolute gains under matched train-test conditions. "Thinking mode" was on par or worse in our experiments. Both SFT and RL models failed to generalize across environments, highlighting the importance of matching train-test environments for building reliable real-world code-fixing agents.

We introduce InternAgent-1.5, a unified system designed for end-to-end scientific discovery across computational and empirical domains. The system is built on a structured architecture composed of three coordinated subsystems for generation, verification, and evolution. These subsystems are supported by foundational capabilities for deep research, solution optimization, and long horizon memory. The architecture allows InternAgent-1.5 to operate continuously across extended discovery cycles while maintaining coherent and improving behavior. It also enables the system to coordinate computational modeling and laboratory experimentation within a single unified system. We evaluate InternAgent-1.5 on scientific reasoning benchmarks such as GAIA, HLE, GPQA, and FrontierScience, and the system achieves leading performance that demonstrates strong foundational capabilities. Beyond these benchmarks, we further assess two categories of discovery tasks. In algorithm discovery tasks, InternAgent-1.5 autonomously designs competitive methods for core machine learning problems. In empirical discovery tasks, it executes complete computational or wet lab experiments and produces scientific findings in earth, life, biological, and physical domains. Overall, these results show that InternAgent-1.5 provides a general and scalable framework for autonomous scientific discovery.

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and literature search (proposal stage) to design implementation (code generation), generative pre-training, and downstream evaluation (verification). Using ideas from scaling laws, our system, Genesys, employs a Ladder of Scales approach; new designs are proposed, adversarially reviewed, implemented, and selectively verified at increasingly larger model scales (14Msim350M parameters) with a narrowing budget (the number of models we can train at each scale). To help make discovery efficient and factorizable, Genesys uses a novel genetic programming backbone, which we show has empirical advantages over commonly used direct prompt generation workflows (e.g., sim86\% percentage point improvement in successful design generation, a key bottleneck). We report experiments involving 1,162 newly discovered designs (1,062 fully verified through pre-training) and find the best designs to be highly competitive with known architectures (e.g., outperform GPT2, Mamba2, etc., on 6/9 common benchmarks). We couple these results with comprehensive system-level ablations and formal results, which give broader insights into the design of effective autonomous discovery systems.

Diffusion models are powerful generative models but suffer from slow sampling, often taking 1000 sequential denoising steps for one sample. As a result, considerable efforts have been directed toward reducing the number of denoising steps, but these methods hurt sample quality. Instead of reducing the number of denoising steps (trading quality for speed), in this paper we explore an orthogonal approach: can we run the denoising steps in parallel (trading compute for speed)? In spite of the sequential nature of the denoising steps, we show that surprisingly it is possible to parallelize sampling via Picard iterations, by guessing the solution of future denoising steps and iteratively refining until convergence. With this insight, we present ParaDiGMS, a novel method to accelerate the sampling of pretrained diffusion models by denoising multiple steps in parallel. ParaDiGMS is the first diffusion sampling method that enables trading compute for speed and is even compatible with existing fast sampling techniques such as DDIM and DPMSolver. Using ParaDiGMS, we improve sampling speed by 2-4x across a range of robotics and image generation models, giving state-of-the-art sampling speeds of 0.2s on 100-step DiffusionPolicy and 16s on 1000-step StableDiffusion-v2 with no measurable degradation of task reward, FID score, or CLIP score.

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

Autonomous research systems increasingly make the scientific workflow executable: agents can propose ideas, run code, inspect results, and draft papers. But executable workflows do not by themselves produce research judgment. We analyze where current systems lose trial experience: weak evidence becomes prose, pilot signals become broad claims, memory remains textual, and recurring process failures do not change later behavior. We introduce Sibyl-AutoResearch, a self-evolving AutoResearch framework built around Scientific Trial-and-Error Harnesses. A harness lets agents run bounded trials, preserve positive and negative outcomes, and route lessons into later planning, validation, claim scope, scheduling, critique, writing, and harness repair. We formalize this through two auditable conversion units: trial-to-behavior conversion, which links trial signals to later research actions, and trial-to-harness-behavior conversion, which links recurring process failures to system updates. We implement the framework in SIBYL, a file-backed autonomous research system that exposes the state, roles, memory, gates, and artifact traces needed to inspect these conversion paths. A retrospective audit identifies eight high-confidence conversion events, with a median latency of one iteration and a maximum latency of three iterations. A recovered-failure registry further shows how five naturally occurring failure classes, including duplicate results, stale numbers, and unsupported statistics, were blocked, downgraded, or routed into later repair. These traces do not establish a comparative performance claim; they show that the proposed conversion units are recoverable from realistic autonomous-research workspaces. The SIBYL framework and system are available at https://github.com/Sibyl-Research-Team/AutoResearch-SibylSystem.

Large deep learning models have achieved remarkable success in many scenarios. However, training large models is usually challenging, e.g., due to the high computational cost, the unstable and painfully slow optimization procedure, and the vulnerability to overfitting. To alleviate these problems, this work studies a divide-and-conquer strategy, i.e., dividing a large model into smaller modules, training them independently, and reassembling the trained modules to obtain the target model. This approach is promising since it avoids directly training large models from scratch. Nevertheless, implementing this idea is non-trivial, as it is difficult to ensure the compatibility of the independently trained modules. In this paper, we present an elegant solution to address this issue, i.e., we introduce a global, shared meta model to implicitly link all the modules together. This enables us to train highly compatible modules that collaborate effectively when they are assembled together. We further propose a module incubation mechanism that enables the meta model to be designed as an extremely shallow network. As a result, the additional overhead introduced by the meta model is minimalized. Though conceptually simple, our method significantly outperforms end-to-end (E2E) training in terms of both final accuracy and training efficiency. For example, on top of ViT-Huge, it improves the accuracy by 2.7% compared to the E2E baseline on ImageNet-1K, while saving the training cost by 43% in the meantime. Code is available at https://github.com/LeapLabTHU/Model-Assembling.

In this work, we show that the impact of model capacity varies across timesteps: it is crucial for the early and late stages but largely negligible during the intermediate stage. Accordingly, we propose FlowBlending, a stage-aware multi-model sampling strategy that employs a large model and a small model at capacity-sensitive stages and intermediate stages, respectively. We further introduce simple criteria to choose stage boundaries and provide a velocity-divergence analysis as an effective proxy for identifying capacity-sensitive regions. Across LTX-Video (2B/13B) and WAN 2.1 (1.3B/14B), FlowBlending achieves up to 1.65x faster inference with 57.35% fewer FLOPs, while maintaining the visual fidelity, temporal coherence, and semantic alignment of the large models. FlowBlending is also compatible with existing sampling-acceleration techniques, enabling up to 2x additional speedup. Project page is available at: https://jibin86.github.io/flowblending_project_page.

Recent progress in autonomous code generation has fueled excitement around AI agents capable of accelerating scientific discovery by running experiments. However, there is currently no benchmark that evaluates whether such agents can implement scientific ideas when given varied amounts of code as a starting point, interpolating between reproduction (running code) and from-scratch replication (fully re-implementing and running code). We introduce AutoExperiment, a benchmark that evaluates AI agents' ability to implement and run machine learning experiments based on natural language descriptions in research papers. In each task, agents are given a research paper, a codebase with key functions masked out, and a command to run the experiment. The goal is to generate the missing code, execute the experiment in a sandboxed environment, and reproduce the results. AutoExperiment scales in difficulty by varying the number of missing functions n, ranging from partial reproduction to full replication. We evaluate state-of-the-art agents and find that performance degrades rapidly as n increases. Agents that can dynamically interact with the environment (e.g. to debug their code) can outperform agents in fixed "agentless" harnesses, and there exists a significant gap between single-shot and multi-trial success rates (Pass@1 vs. Pass@5), motivating verifier approaches to our benchmark. Our findings highlight critical challenges in long-horizon code generation, context retrieval, and autonomous experiment execution, establishing AutoExperiment as a new benchmark for evaluating progress in AI-driven scientific experimentation. Our data and code are open-sourced at https://github.com/j1mk1m/AutoExperiment .

We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific reasoning benchmarks which focus on conceptual knowledge, or software engineering benchmarks that emphasize generic feature implementation and issue resolving, AInsteinBench evaluates models in end-to-end scientific development settings grounded in production-grade scientific repositories. The benchmark consists of tasks derived from maintainer-authored pull requests across six widely used scientific codebases, spanning quantum chemistry, quantum computing, molecular dynamics, numerical relativity, fluid dynamics, and cheminformatics. All benchmark tasks are carefully curated through multi-stage filtering and expert review to ensure scientific challenge, adequate test coverage, and well-calibrated difficulty. By leveraging evaluation in executable environments, scientifically meaningful failure modes, and test-driven verification, AInsteinBench measures a model's ability to move beyond surface-level code generation toward the core competencies required for computational scientific research.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

In the development of science, accurate and reproducible documentation of the experimental process is crucial. Automatic recognition of the actions in experiments from videos would help experimenters by complementing the recording of experiments. Towards this goal, we propose FineBio, a new fine-grained video dataset of people performing biological experiments. The dataset consists of multi-view videos of 32 participants performing mock biological experiments with a total duration of 14.5 hours. One experiment forms a hierarchical structure, where a protocol consists of several steps, each further decomposed into a set of atomic operations. The uniqueness of biological experiments is that while they require strict adherence to steps described in each protocol, there is freedom in the order of atomic operations. We provide hierarchical annotation on protocols, steps, atomic operations, object locations, and their manipulation states, providing new challenges for structured activity understanding and hand-object interaction recognition. To find out challenges on activity understanding in biological experiments, we introduce baseline models and results on four different tasks, including (i) step segmentation, (ii) atomic operation detection (iii) object detection, and (iv) manipulated/affected object detection. Dataset and code are available from https://github.com/aistairc/FineBio.

Sparse large language models (LLMs) with Mixture of Experts (MoE) and close to a trillion parameters are dominating the realm of most capable language models. However, the massive model scale poses significant challenges for the underlying software and hardware systems. In this paper, we aim to uncover a recipe to harness such scale on Ascend NPUs. The key goals are better usage of the computing resources under the dynamic sparse model structures and materializing the expected performance gain on the actual hardware. To select model configurations suitable for Ascend NPUs without repeatedly running the expensive experiments, we leverage simulation to compare the trade-off of various model hyperparameters. This study led to Pangu Ultra MoE, a sparse LLM with 718 billion parameters, and we conducted experiments on the model to verify the simulation results. On the system side, we dig into Expert Parallelism to optimize the communication between NPU devices to reduce the synchronization overhead. We also optimize the memory efficiency within the devices to further reduce the parameter and activation management overhead. In the end, we achieve an MFU of 30.0% when training Pangu Ultra MoE, with performance comparable to that of DeepSeek R1, on 6K Ascend NPUs, and demonstrate that the Ascend system is capable of harnessing all the training stages of the state-of-the-art language models. Extensive experiments indicate that our recipe can lead to efficient training of large-scale sparse language models with MoE. We also study the behaviors of such models for future reference.

Performing tasks on the web presents fundamental challenges to large language models (LLMs), including combinatorially large open-world tasks and variations across web interfaces. Simply specifying a large prompt to handle all possible behaviors and states is extremely complex, and results in behavior leaks between unrelated behaviors. Decomposition to distinct policies can address this challenge, but requires carefully handing off control between policies. We propose Stacked LLM Policies for Web Actions (SteP), an approach to dynamically compose policies to solve a diverse set of web tasks. SteP defines a Markov Decision Process where the state is a stack of policies representing the control state, i.e., the chain of policy calls. Unlike traditional methods that are restricted to static hierarchies, SteP enables dynamic control that adapts to the complexity of the task. We evaluate SteP against multiple baselines and web environments including WebArena, MiniWoB++, and a CRM. On WebArena, SteP improves (14.9\% to 33.5\%) over SOTA that use GPT-4 policies, while on MiniWob++, SteP is competitive with prior works while using significantly less data. Our code and data are available at https://asappresearch.github.io/webagents-step.

Large language model (LLM) simulations of human behavior have the potential to revolutionize the social and behavioral sciences, if and only if they faithfully reflect real human behaviors. Current evaluations are fragmented, based on bespoke tasks and metrics, creating a patchwork of incomparable results. To address this, we introduce SimBench, the first large-scale, standardized benchmark for a robust, reproducible science of LLM simulation. By unifying 20 diverse datasets covering tasks from moral decision-making to economic choice across a large global participant pool, SimBench provides the necessary foundation to ask fundamental questions about when, how, and why LLM simulations succeed or fail. We show that, while even the best LLMs today have limited simulation ability (score: 40.80/100), performance scales log-linearly with model size. Simulation performance is not improved by increased inference-time compute. We demonstrate an alignment-simulation trade-off: instruction-tuning improves performance on low-entropy (consensus) questions but degrades it on high-entropy (diverse) ones. Models particularly struggle when simulating specific demographic groups. Finally, we demonstrate that simulation ability correlates most strongly with deep, knowledge-intensive reasoning (MMLU-Pro, r=0.939). By making progress measurable, we aim to accelerate the development of more faithful LLM simulators.

Observational studies can yield clinically actionable evidence at scale, but executing them on real-world databases is open-ended and requires coherent decisions across cohort construction, analysis, and reporting. Prior evaluations of LLM agents emphasize isolated steps or single answers, missing the integrity and internal structure of the resulting evidence bundle. To address this gap, we introduce RWE-bench, a benchmark grounded in MIMIC-IV and derived from peer-reviewed observational studies. Each task provides the corresponding study protocol as the reference standard, requiring agents to execute experiments in a real database and iteratively generate tree-structured evidence bundles. We evaluate six LLMs (three open-source, three closed-source) under three agent scaffolds using both question-level correctness and end-to-end task metrics. Across 162 tasks, task success is low: the best agent reaches 39.9%, and the best open-source model reaches 30.4%. Agent scaffolds also matter substantially, causing over 30% variation in performance metrics. Furthermore, we implement an automated cohort evaluation method to rapidly localize errors and identify agent failure modes. Overall, the results highlight persistent limitations in agents' ability to produce end-to-end evidence bundles, and efficient validation remains an important direction for future work. Code and data are available at https://github.com/somewordstoolate/RWE-bench.

Recent surge in large-scale generative models has spurred the development of vast fields in computer vision. In particular, text-to-image diffusion models have garnered widespread adoption across diverse domain due to their potential for high-fidelity image generation. Nonetheless, existing large-scale diffusion models are confined to generate images of up to 1K resolution, which is far from meeting the demands of contemporary commercial applications. Directly sampling higher-resolution images often yields results marred by artifacts such as object repetition and distorted shapes. Addressing the aforementioned issues typically necessitates training or fine-tuning models on higher resolution datasets. However, this undertaking poses a formidable challenge due to the difficulty in collecting large-scale high-resolution contents and substantial computational resources. While several preceding works have proposed alternatives, they often fail to produce convincing results. In this work, we probe the generative ability of diffusion models at higher resolution beyond its original capability and propose a novel progressive approach that fully utilizes generated low-resolution image to guide the generation of higher resolution image. Our method obviates the need for additional training or fine-tuning which significantly lowers the burden of computational costs. Extensive experiments and results validate the efficiency and efficacy of our method. Project page: https://yhyun225.github.io/DiffuseHigh/

The application of Large Language Models (LLMs) in accelerating scientific discovery has garnered increasing attention, with a key focus on constructing research agents endowed with innovative capability, i.e., the ability to autonomously generate novel and significant research ideas. Existing approaches predominantly rely on sophisticated prompt engineering and lack a systematic training paradigm. To address this, we propose DeepInnovator, a training framework designed to trigger the innovative capability of LLMs. Our approach comprises two core components. (1) ``Standing on the shoulders of giants''. We construct an automated data extraction pipeline to extract and organize structured research knowledge from a vast corpus of unlabeled scientific literature. (2) ``Conjectures and refutations''. We introduce a ``Next Idea Prediction'' training paradigm, which models the generation of research ideas as an iterative process of continuously predicting, evaluating, and refining plausible and novel next idea. Both automatic and expert evaluations demonstrate that our DeepInnovator-14B significantly outperforms untrained baselines, achieving win rates of 80.53\%-93.81\%, and attains performance comparable to that of current leading LLMs. This work provides a scalable training pathway toward building research agents with genuine, originative innovative capability, and will open-source the dataset to foster community advancement. Source code and data are available at: https://github.com/HKUDS/DeepInnovator.

Digital agents require diverse, large-scale UI trajectories to generalize across real-world tasks, yet collecting such data is prohibitively expensive in both human annotation, infra and engineering perspectives. To this end, we introduce UI-Simulator, a scalable paradigm that generates structured UI states and transitions to synthesize training trajectories at scale. Our paradigm integrates a digital world simulator for diverse UI states, a guided rollout process for coherent exploration, and a trajectory wrapper that produces high-quality and diverse trajectories for agent training. We further propose UI-Simulator-Grow, a targeted scaling strategy that enables more rapid and data-efficient scaling by prioritizing high-impact tasks and synthesizes informative trajectory variants. Experiments on WebArena and AndroidWorld show that UI-Simulator rivals or surpasses open-source agents trained on real UIs with significantly better robustness, despite using weaker teacher models. Moreover, UI-Simulator-Grow matches the performance of Llama-3-70B-Instruct using only Llama-3-8B-Instruct as the base model, highlighting the potential of targeted synthesis scaling paradigm to continuously and efficiently enhance the digital agents.

Training effective software engineering agents requires large volumes of task-specific trajectories, incurring substantial data construction costs. Inspired by the "Less-Is-More" hypothesis in mathematical reasoning, we investigate its extension to agentic scenarios and propose an end-to-end training framework that achieves superior agentic capabilities with fewer but higher-quality training trajectories. This is achieved via STITCH (Sliding-memory Trajectory Inference and Task Chunking Heuristic), a coarse-to-fine mechanism that filters low-value noise and retains decision-critical tokens to maximize training signal quality. We conduct experiments across multiple agent frameworks (e.g., mini-SWE-agent, MSWE-agent), model scales (30B to 355B), and multilingual settings (Python, Java, and ArkTS). On SWE-bench Verified, models trained with STITCH achieve up to 63.16% relative improvement over base models. On Multi-SWE-bench (Java), MiniMax-M2.5-STITCH achieves 43.75% with our CodeArts Agent scaffold (+16.67%). On HarmonyOS (ArkTS), GLM-4.7-STITCH improves the compilation pass rate to 61.31% (+43.34%) with less than 1K training trajectories. Our results confirm that the "Less-Is-More" paradigm generalizes effectively to complex agentic tasks across diverse languages and model scales.

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to acquire evidence for verifying assumptions and supporting claims. To assess AI agents' capability in driving this process, we present AutoResearchBench, a dedicated benchmark for autonomous scientific literature discovery. AutoResearchBench consists of two complementary task types: (1) Deep Research, which requires tracking down a specific target paper through a progressive, multi-step probing process, and (2) Wide Research, which requires comprehensively collecting a set of papers satisfying given conditions. Compared to previous benchmarks on agentic web browsing, AutoResearchBench is distinguished along three dimensions: it is research-oriented, calling for in-depth comprehension of scientific concepts; literature-focused, demanding fine-grained utilization of detailed information; and open-ended, involving an unknown number of qualified papers and thus requiring deliberate reasoning and search throughout. These properties make AutoResearchBench uniquely suited for evaluating autonomous research capabilities, and extraordinarily challenging. Even the most powerful LLMs, despite having largely conquered general agentic web-browsing benchmarks such as BrowseComp, achieve only 9.39% accuracy on Deep Research and 9.31% IoU on Wide Research, while many other strong baselines fall below 5%. We publicly release the dataset and evaluation pipeline to facilitate future research in this direction. We publicly release the dataset, evaluation pipeline, and code at https://github.com/CherYou/AutoResearchBench.

The emergence of large-scale multi-modal generative models has drastically advanced artificial intelligence, introducing unprecedented levels of performance and functionality. However, optimizing these models remains challenging due to historically isolated paths of model-centric and data-centric developments, leading to suboptimal outcomes and inefficient resource utilization. In response, we present a novel sandbox suite tailored for integrated data-model co-development. This sandbox provides a comprehensive experimental platform, enabling rapid iteration and insight-driven refinement of both data and models. Our proposed "Probe-Analyze-Refine" workflow, validated through applications on state-of-the-art LLaVA-like and DiT based models, yields significant performance boosts, such as topping the VBench leaderboard. We also uncover fruitful insights gleaned from exhaustive benchmarks, shedding light on the critical interplay between data quality, diversity, and model behavior. With the hope of fostering deeper understanding and future progress in multi-modal data and generative modeling, our codes, datasets, and models are maintained and accessible at https://github.com/modelscope/data-juicer/blob/main/docs/Sandbox.md.

Large Language Models (LLMs) have shown promising capabilities for solving Operations Research (OR) problems. While reinforcement learning serves as a powerful paradigm for LLM training on OR problems, existing works generally face two key limitations. First, outcome reward suffers from the credit assignment problem, where correct final answers can reinforce flawed reasoning. Second, conventional discriminative process supervision is myopic, failing to evaluate the interdependent steps of OR modeling holistically. To this end, we introduce StepORLM, a novel self-evolving framework with generative process supervision. At its core, StepORLM features a co-evolutionary loop where a policy model and a generative process reward model (GenPRM) iteratively improve on each other. This loop is driven by a dual-feedback mechanism: definitive, outcome-based verification from an external solver, and nuanced, holistic process evaluation from the GenPRM. The combined signal is used to align the policy via Weighted Direct Preference Optimization (W-DPO) and simultaneously refine the GenPRM. Our resulting 8B-parameter StepORLM establishes a new state-of-the-art across six benchmarks, significantly outperforming vastly larger generalist models, agentic methods, and specialized baselines. Moreover, the co-evolved GenPRM is able to act as a powerful and universally applicable process verifier, substantially boosting the inference scaling performance of both our own model and other existing LLMs.

Large deep learning models offer significant accuracy gains, but training billions to trillions of parameters is challenging. Existing solutions such as data and model parallelisms exhibit fundamental limitations to fit these models into limited device memory, while obtaining computation, communication and development efficiency. We develop a novel solution, Zero Redundancy Optimizer (ZeRO), to optimize memory, vastly improving training speed while increasing the model size that can be efficiently trained. ZeRO eliminates memory redundancies in data- and model-parallel training while retaining low communication volume and high computational granularity, allowing us to scale the model size proportional to the number of devices with sustained high efficiency. Our analysis on memory requirements and communication volume demonstrates: ZeRO has the potential to scale beyond 1 Trillion parameters using today's hardware. We implement and evaluate ZeRO: it trains large models of over 100B parameter with super-linear speedup on 400 GPUs, achieving throughput of 15 Petaflops. This represents an 8x increase in model size and 10x increase in achievable performance over state-of-the-art. In terms of usability, ZeRO can train large models of up to 13B parameters (e.g., larger than Megatron GPT 8.3B and T5 11B) without requiring model parallelism which is harder for scientists to apply. Last but not the least, researchers have used the system breakthroughs of ZeRO to create the world's largest language model (Turing-NLG, 17B parameters) with record breaking accuracy.

Test-time scaling has emerged as a transformative paradigm for enhancing the performance of large reasoning models, enabling dynamic allocation of computational resources during inference. However, as the landscape of reasoning models rapidly expands, a critical question remains: how can we systematically compare and evaluate the test-time scaling capabilities across different models? In this paper, we introduce ARISE (Adaptive Resolution-aware Scaling Evaluation), a novel metric specifically designed to assess the test-time scaling effectiveness of large reasoning models. Unlike existing evaluation approaches, ARISE incorporates two key innovations: (1) sample-level awareness that effectively penalizes negative scaling behaviors where increased computation leads to performance degradation, and (2) a dynamic sampling mechanism that mitigates the impact of accuracy fluctuations and token count instability on the final assessment. We conduct comprehensive experiments evaluating state-of-the-art reasoning models across diverse domains including mathematical reasoning, code generation, and agentic tasks. Our results demonstrate that ARISE provides a reliable and fine-grained measurement of test-time scaling capabilities, revealing significant variations in scaling efficiency across models. Notably, our evaluation identifies Claude Opus as exhibiting superior scaling characteristics compared to other contemporary reasoning models.

Recent advances in continuous generative models, including multi-step approaches like diffusion and flow-matching (typically requiring 8-1000 sampling steps) and few-step methods such as consistency models (typically 1-8 steps), have demonstrated impressive generative performance. However, existing work often treats these approaches as distinct paradigms, resulting in separate training and sampling methodologies. We introduce a unified framework for training, sampling, and analyzing these models. Our implementation, the Unified Continuous Generative Models Trainer and Sampler (UCGM-{T,S}), achieves state-of-the-art (SOTA) performance. For example, on ImageNet 256x256 using a 675M diffusion transformer, UCGM-T trains a multi-step model achieving 1.30 FID in 20 steps and a few-step model reaching 1.42 FID in just 2 steps. Additionally, applying UCGM-S to a pre-trained model (previously 1.26 FID at 250 steps) improves performance to 1.06 FID in only 40 steps. Code is available at: https://github.com/LINs-lab/UCGM.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

Time domain simulation, i.e., modeling the system's evolution over time, is a crucial tool for studying and enhancing power system stability and dynamic performance. However, these simulations become computationally intractable for renewable-penetrated grids, due to the small simulation time step required to capture renewable energy resources' ultra-fast dynamic phenomena in the range of 1-50 microseconds. This creates a critical need for solutions that are both fast and scalable, posing a major barrier for the stable integration of renewable energy resources and thus climate change mitigation. This paper explores operator learning, a family of machine learning methods that learn mappings between functions, as a surrogate model for these costly simulations. The paper investigates, for the first time, the fundamental concept of simulation time step-invariance, which enables models trained on coarse time steps to generalize to fine-resolution dynamics. Three operator learning methods are benchmarked on a simple test system that, while not incorporating practical complexities of renewable-penetrated grids, serves as a first proof-of-concept to demonstrate the viability of time step-invariance. Models are evaluated on (i) zero-shot super-resolution, where training is performed on a coarse simulation time step and inference is performed at super-resolution, and (ii) generalization between stable and unstable dynamic regimes. This work addresses a key challenge in the integration of renewable energy for the mitigation of climate change by benchmarking operator learning methods to model physical systems.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

LLM agents hold significant promise for advancing scientific research. To accelerate this progress, we introduce AIRS-Bench (the AI Research Science Benchmark), a suite of 20 tasks sourced from state-of-the-art machine learning papers. These tasks span diverse domains, including language modeling, mathematics, bioinformatics, and time series forecasting. AIRS-Bench tasks assess agentic capabilities over the full research lifecycle -- including idea generation, experiment analysis and iterative refinement -- without providing baseline code. The AIRS-Bench task format is versatile, enabling easy integration of new tasks and rigorous comparison across different agentic frameworks. We establish baselines using frontier models paired with both sequential and parallel scaffolds. Our results show that agents exceed human SOTA in four tasks but fail to match it in sixteen others. Even when agents surpass human benchmarks, they do not reach the theoretical performance ceiling for the underlying tasks. These findings indicate that AIRS-Bench is far from saturated and offers substantial room for improvement. We open-source the AIRS-Bench task definitions and evaluation code to catalyze further development in autonomous scientific research.

Scientific reasoning inherently demands integrating sophisticated toolkits to navigate domain-specific knowledge. Yet, current benchmarks largely overlook agents' ability to orchestrate tools for such rigorous workflows. To bridge this gap, we introduce SciAgentGym, a scalable interactive environment featuring 1,780 domain-specific tools across four natural science disciplines, supported by a robust execution infrastructure. Complementing this, we present SciAgentBench, a tiered evaluation suite designed to stress-test agentic capabilities from elementary actions to long-horizon workflows. Our evaluation identifies a critical bottleneck: state-of-the-art models struggle with complex scientific tool-use. Even for a leading model like GPT-5, success rates drop sharply from 60.6% to 30.9% as interaction horizons extend, primarily due to failures in multi-step workflow execution. To address this, we propose SciForge, a data synthesis method that models the tool action space as a dependency graph to generate logic-aware training trajectories. By fine-tuning on these trajectories, our SciAgent-8B outperforms the significantly larger Qwen3-VL-235B-Instruct while exhibiting positive cross-domain transfer of scientific tool-use capabilities. These results underscore the promising potential of next-generation autonomous scientific agents.

The integration of Large Language Models (LLMs) into the scientific ecosystem raises fundamental questions about the creativity and originality of AI-generated research. Recent work has identified ``smart plagiarism'' as a concern in single-step prompting approaches, where models reproduce existing ideas with terminological shifts. This paper investigates whether agentic workflows -- multi-step systems employing iterative reasoning, evolutionary search, and recursive decomposition -- can generate more novel and feasible research plans. We benchmark five reasoning architectures: Reflection-based iterative refinement, Sakana AI v2 evolutionary algorithms, Google Co-Scientist multi-agent framework, GPT Deep Research (GPT-5.1) recursive decomposition, and Gemini~3 Pro multimodal long-context pipeline. Using evaluations from thirty proposals each on novelty, feasibility, and impact, we find that decomposition-based and long-context workflows achieve mean novelty of 4.17/5, while reflection-based approaches score significantly lower (2.33/5). Results reveal varied performance across research domains, with high-performing workflows maintaining feasibility without sacrificing creativity. These findings support the view that carefully designed multi-stage agentic workflows can advance AI-assisted research ideation.