Lei Bai
Publications
A-SR: Self-Evolving Agentic LLMs for Symbolic Regression via Hierarchical Coordination
Symbolic regression aims to discover closed-form equations from data, but existing LLM-guided methods often rely on a unified proposal loop that compresses heterogeneous search failures into a scalar score and a single prompt. We propose A-SR, a self-evolving agentic framework that shifts the control unit from expression edits to role-conditioned evidence views. A-SR coordinates formula discovery through routing among coordination protocols, an online evaluator-reward role policy, and state-routed process memory. During search, evaluator feedback characterizes reliability and productivity, updates role-level utilities, and routes elite motifs, failure traces, and validity diagnostics to different agents. The framework self-evolves at two timescales: within a run, it adapts the search process without updating LLM parameters; across runs, recorded trajectories can be distilled into open-source LLMs as role-conditioned proposal priors. Averaged over the four LSR-Synth scientific domains in LLM-SRBench, A-SR improves Acc@0.01 over baselines from 25.79% to 48.30% with Llama3.1-8B, while A-SR-LoRA improves the corresponding Qwen3-4B result from 24.58% to 38.29%. On four real-world scientific discovery tasks, A-SR obtains the best in-distribution or out-of-distribution normalized mean squared error on 7 of 8 reported metrics.
SciHazard: A Benchmark for Measuring Scientific Safety Risks with Decomposed Harm Scoring
Large language models (LLMs) increasingly support science, but they can also convert hazardous scientific knowledge into actionable misuse guidance. Existing benchmarks often rely on templated queries disconnected from real-world hazards, and employ LLM-as-a-Judge paradigms without domain grounding. To address this, we introduce SciHazard, a real-world-grounded benchmark for scientific risks and a dataset agnostic evaluation framework for measuring harmfulness. SciHazard contains 2400 hazardous questions and 600 oversafety questions across 12 disciplines, with both queries grounded in regulated entities and documented failure scenarios. To compute \textsc{DeHarm-Score} , we develop a decomposed evaluating procedure that combines query hazard severity, refusal behavior, and response-level risk. For non-refused responses, it further decomposes response-level harm into \textsc{Executability}, quantified via dynamic checklists with importance weighting, and \textsc{Net-new risk}, assessed through retrieval-augmented claim extraction and synthesis-barrier verification. An expert-validation study shows that \textsc{DeHarm-Score} improves agreement with expert annotations by 90.17\% over the strongest baseline. We benchmark 31 frontier LLMs and deep research agents in an extensive scientific safety evaluation. Notably, deep research agents yield 32.3\% higher mean \textsc{DeHarm-Score} than standard LLMs, exposing autonomous agents as a critical blind spot in current safety defenses. Code and dataset are available at https://anonymous.4open.science/r/DeharmScore-7B55.
Agents-K1: Towards Agent-native Knowledge Orchestration
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.
LabVLA: Grounding Vision-Language-Action Models in Scientific Laboratories
Scientific laboratories increasingly rely on AI systems to reason about experiments, but the physical act of doing science remains largely outside their reach. AI can help read literature, generate hypotheses, and plan protocols, yet the execution of those protocols at the bench still requires a human operator. Vision-Language-Action (VLA) models provide one possible interface between written protocols and robot execution, but existing policies are trained mostly on household and tabletop demonstrations and rarely encounter the instruments, transparent liquids, or fixed protocol workflows found in scientific laboratories. Closing this gap requires both laboratory-specific supervision and a unified learning framework that can accommodate the diverse robot embodiments used to execute experimental protocols. We therefore identify data and embodiment as central bottlenecks alongside model design. To address the data side, we build RoboGenesis, a simulation-based workflow and data engine that composes configured laboratory workflows from atomic skills, validates and filters rollouts, and exports structured demonstrations across supported robot profiles. On the policy side, we present LabVLA, trained with a two-stage recipe: FAST action token pretraining first makes the Qwen3-VL-4B-Instruct backbone action aware before any continuous control is learned, and flow matching posttraining then attaches a DiT action expert under knowledge insulation. On the LabUtopia benchmark, LabVLA achieves the highest average success rate among all evaluated baselines under both in-distribution and out-of-distribution settings.
OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
P1-VL: Bridging Visual Perception and Scientific Reasoning in Physics Olympiads
The transition from symbolic manipulation to science-grade reasoning represents a pivotal frontier for Large Language Models (LLMs), with physics serving as the critical test anchor for binding abstract logic to physical reality. Physics demands that a model maintain physical consistency with the laws governing the universe, a task that fundamentally requires multimodal perception to ground abstract logic in reality. At the Olympiad level, diagrams are often constitutive rather than illustrative, containing essential constraints, such as boundary conditions and spatial symmetries, that are absent from the text. To bridge this visual-logical gap, we introduce P1-VL, a family of open-source vision-language models engineered for advanced scientific reasoning. Our method harmonizes Curriculum Reinforcement Learning, which employs progressive difficulty expansion to stabilize post-training, with Agentic Augmentation, enabling iterative self-verification at inference. Evaluated on HiPhO, a rigorous benchmark of 13 exams from 2024-2025, our flagship P1-VL-235B-A22B becomes the first open-source Vision-Language Model (VLM) to secure 12 gold medals and achieves the state-of-the-art performance in the open-source models. Our agent-augmented system achieves the No.2 overall rank globally, trailing only Gemini-3-Pro. Beyond physics, P1-VL demonstrates remarkable scientific reasoning capacity and generalizability, establishing significant leads over base models in STEM benchmarks. By open-sourcing P1-VL, we provide a foundational step toward general-purpose physical intelligence to better align visual perceptions with abstract physical laws for machine scientific discovery.