Abstract:On-Policy distillation (OPD) transfers teacher capabilities by supervising student-sampled trajectories with dense token-level teacher signals. Recent selective OPD methods improve this process by prioritizing signals that are confident, informative, or learnable. However, the assumptions overlook a fundamental failure mode of language models: their token-level judgments can be driven by input-agnostic language priors, formatting conventions, or stereotyped reasoning templates rather than task-specific evidence. We refer to such optimization-relevant but weakly input-grounded supervision as spurious signals in OPD, which may produce large gradients while contributing little task-improving direction. To mitigate this issue, we propose SA-OPD, a Spurious-Signal-Aware On-Policy Distillation framework that identifies and filters misleading token-level supervision based on input-groundedness and optimization impact. SA-OPD introduces a lightweight input-groundedness proxy estimating whether a token-level distillation signal truly depends on the input. It then filters only tokens that simultaneously exhibit low input-groundedness and extreme distillation divergence, thereby removing high-impact spurious updates and achieving fine-grained OPD optimization. Extensive experiments on both large language model (LLM) and vision-language model (VLM) settings demonstrate that SA-OPD consistently outperforms Vanilla OPD and competitive selective methods. These results establish input-groundedness as a key dimension for OPD supervision selection and offer a simple, effective strategy for mitigating spurious updates.
Abstract:Current LLM-based research agents have advanced through agent orchestration, yet largely overlook scientific knowledge orchestration. Existing works often reduce papers to abstracts, surface mentions, and flat \texttt{cites} edges, omitting key entities, claims, evidence, mechanisms, and method lineages essential for scientific reasoning. To this end, we introduce \textbf{Agents-K1}, an end-to-end knowledge orchestration pipeline that converts raw documents into agent-native scientific knowledge graphs. Agents-K1 integrates three components under a unifying theoretical foundation: a multimodal parser whose five-module schema captures entities, multimodal evidence, citations, and typed inter-entity relations across the full paper rather than abstracts alone; a 4B information-extraction backbone trained with GRPO under a rule-based reward; and a graphanything CLI, a tri-source agent interface that unifies web search, multimodal graph retrieval, and cross-document traversal. On top of this, we process 2.46 million scientific papers across six subjects to produce \textbf{Scholar-KG}, of which we release a one-million-paper subset, and the full Scholar-KG is accessible via the SCP link below. The same pipeline can be extended to general-domain corpora and to schema-conformant data synthesis. Extensive experiments demonstrate that Agents-K1 achieves superior performance in scientific information extraction, knowledge graph construction, and multi-hop scientific reasoning.
Abstract:Artificial intelligence has demonstrated remarkable capability in predicting scientific properties, yet scientific discovery remains an inherently physical, long-horizon pursuit governed by experimental cycles. Most current computational approaches are misaligned with this reality, framing discovery as isolated, task-specific predictions rather than continuous interaction with the physical world. Here, we argue for embodied science, a paradigm that reframes scientific discovery as a closed loop tightly coupling agentic reasoning with physical execution. We propose a unified Perception-Language-Action-Discovery (PLAD) framework, wherein embodied agents perceive experimental environments, reason over scientific knowledge, execute physical interventions, and internalize outcomes to drive subsequent exploration. By grounding computational reasoning in robust physical feedback, this approach bridges the gap between digital prediction and empirical validation, offering a roadmap for autonomous discovery systems in the life and chemical sciences.




Abstract:Weather modeling requires both accurate prediction and mechanistic interpretation, yet existing methods treat these goals in isolation, separating generation from understanding. To address this gap, we present Omni-Weather, the first multimodal foundation model that unifies weather generation and understanding within a single architecture. Omni-Weather integrates a radar encoder for weather generation tasks, followed by unified processing using a shared self-attention mechanism. Moreover, we construct a Chain-of-Thought dataset for causal reasoning in weather generation, enabling interpretable outputs and improved perceptual quality. Extensive experiments show Omni-Weather achieves state-of-the-art performance in both weather generation and understanding. Our findings further indicate that generative and understanding tasks in the weather domain can mutually enhance each other. Omni-Weather also demonstrates the feasibility and value of unifying weather generation and understanding.
Abstract:Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific domains-remains lacking. We present an operational SGI definition grounded in the Practical Inquiry Model (PIM: Deliberation, Conception, Action, Perception) and operationalize it via four scientist-aligned tasks: deep research, idea generation, dry/wet experiments, and experimental reasoning. SGI-Bench comprises over 1,000 expert-curated, cross-disciplinary samples inspired by Science's 125 Big Questions, enabling systematic evaluation of state-of-the-art LLMs. Results reveal gaps: low exact match (10--20%) in deep research despite step-level alignment; ideas lacking feasibility and detail; high code executability but low execution result accuracy in dry experiments; low sequence fidelity in wet protocols; and persistent multimodal comparative-reasoning challenges. We further introduce Test-Time Reinforcement Learning (TTRL), which optimizes retrieval-augmented novelty rewards at inference, enhancing hypothesis novelty without reference answer. Together, our PIM-grounded definition, workflow-centric benchmark, and empirical insights establish a foundation for AI systems that genuinely participate in scientific discovery.




Abstract:Understanding complex biomolecular mechanisms requires multi-step reasoning across molecular interactions, signaling cascades, and metabolic pathways. While large language models(LLMs) show promise in such tasks, their application to biomolecular problems is hindered by logical inconsistencies and the lack of grounding in domain knowledge. Existing approaches often exacerbate these issues: reasoning steps may deviate from biological facts or fail to capture long mechanistic dependencies. To address these challenges, we propose a Knowledge-Augmented Long-CoT Reasoning framework that integrates LLMs with knowledge graph-based multi-hop reasoning chains. The framework constructs mechanistic chains via guided multi-hop traversal and pruning on the knowledge graph; these chains are then incorporated into supervised fine-tuning to improve factual grounding and further refined with reinforcement learning to enhance reasoning reliability and consistency. Furthermore, to overcome the shortcomings of existing benchmarks, which are often restricted in scale and scope and lack annotations for deep reasoning chains, we introduce PrimeKGQA, a comprehensive benchmark for biomolecular question answering. Experimental results on both PrimeKGQA and existing datasets demonstrate that although larger closed-source models still perform well on relatively simple tasks, our method demonstrates clear advantages as reasoning depth increases, achieving state-of-the-art performance on multi-hop tasks that demand traversal of structured biological knowledge. These findings highlight the effectiveness of combining structured knowledge with advanced reasoning strategies for reliable and interpretable biomolecular reasoning.




Abstract:Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage, while recent cross-modal representation learning frameworks often encounter modality misalignment, resulting in suboptimal retrieval accuracy and generalization. To address these limitations, we propose GLMR, a Generative Language Model-based Retrieval framework that mitigates the cross-modal misalignment through a two-stage process. In the pre-retrieval stage, a contrastive learning-based model identifies top candidate molecules as contextual priors for the input mass spectrum. In the generative retrieval stage, these candidate molecules are integrated with the input mass spectrum to guide a generative model in producing refined molecular structures, which are then used to re-rank the candidates based on molecular similarity. Experiments on both MassSpecGym and the proposed MassRET-20k dataset demonstrate that GLMR significantly outperforms existing methods, achieving over 40% improvement in top-1 accuracy and exhibiting strong generalizability.
Abstract:Understanding and designing biomolecules, such as proteins and small molecules, is central to advancing drug discovery, synthetic biology, and enzyme engineering. Recent breakthroughs in Artificial Intelligence (AI) have revolutionized biomolecular research, achieving remarkable accuracy in biomolecular prediction and design. However, a critical gap remains between AI's computational power and researchers' intuition, using natural language to align molecular complexity with human intentions. Large Language Models (LLMs) have shown potential to interpret human intentions, yet their application to biomolecular research remains nascent due to challenges including specialized knowledge requirements, multimodal data integration, and semantic alignment between natural language and biomolecules. To address these limitations, we present InstructBioMol, a novel LLM designed to bridge natural language and biomolecules through a comprehensive any-to-any alignment of natural language, molecules, and proteins. This model can integrate multimodal biomolecules as input, and enable researchers to articulate design goals in natural language, providing biomolecular outputs that meet precise biological needs. Experimental results demonstrate InstructBioMol can understand and design biomolecules following human instructions. Notably, it can generate drug molecules with a 10% improvement in binding affinity and design enzymes that achieve an ESP Score of 70.4, making it the only method to surpass the enzyme-substrate interaction threshold of 60.0 recommended by the ESP developer. This highlights its potential to transform real-world biomolecular research.
Abstract:The burgeoning utilization of Large Language Models (LLMs) in scientific research necessitates advanced benchmarks capable of evaluating their understanding and application of scientific knowledge comprehensively. To address this need, we introduce the SciKnowEval benchmark, a novel framework that systematically evaluates LLMs across five progressive levels of scientific knowledge: studying extensively, inquiring earnestly, thinking profoundly, discerning clearly, and practicing assiduously. These levels aim to assess the breadth and depth of scientific knowledge in LLMs, including knowledge coverage, inquiry and exploration capabilities, reflection and reasoning abilities, ethic and safety considerations, as well as practice proficiency. Specifically, we take biology and chemistry as the two instances of SciKnowEval and construct a dataset encompassing 50K multi-level scientific problems and solutions. By leveraging this dataset, we benchmark 20 leading open-source and proprietary LLMs using zero-shot and few-shot prompting strategies. The results reveal that despite achieving state-of-the-art performance, the proprietary LLMs still have considerable room for improvement, particularly in addressing scientific computations and applications. We anticipate that SciKnowEval will establish a comprehensive standard for benchmarking LLMs in science research and discovery, and promote the development of LLMs that integrate scientific knowledge with strong safety awareness. The dataset and code are publicly available at https://github.com/hicai-zju/sciknoweval .




Abstract:The decoder-only Transformer architecture with causal masking and relative position encoding (RPE) has become the de facto choice in language modeling. Despite its exceptional performance across various tasks, we have identified two limitations: First, it requires all attention scores to be non-zero and sum up to 1, even if the current embedding has sufficient self-contained information. This compels the model to assign disproportional excessive attention to specific tokens. Second, RPE-based Transformers are not universal approximators due to their limited capacity at encoding absolute positional information, which limits their application in position-critical tasks. In this work, we propose StableMask: a parameter-free method to address both limitations by refining the causal mask. It introduces pseudo-attention values to balance attention distributions and encodes absolute positional information via a progressively decreasing mask ratio. StableMask's effectiveness is validated both theoretically and empirically, showing significant enhancements in language models with parameter sizes ranging from 71M to 1.4B across diverse datasets and encoding methods. We further show that it naturally supports (1) efficient extrapolation without special tricks such as StreamingLLM and (2) easy integration with existing attention optimization techniques.