Science Edge Evaluation: SEE the Missing Step Toward Real Scientific Discovery

Large language models (LLMs) are increasingly involved in scientific discovery, yet it remains unclear whether they can support complex real laboratory science. Here we introduce Science Edge Evaluation (SEE), a multimodal benchmark of expert-curated questions grounded in peer-reviewed literature and experimental practice in chemistry, biology, and materials science. Evaluation of 19 multimodal large language models (MLLMs) shows that even the best-performing model reaches only 48.7% accuracy. Moreover, general-purpose models outperform science-specialized models on average. In the visual-agent evaluation, the use of tools increases the best accuracy to 52.7%. Tool use can expand the information available to models, but more information does not necessarily lead to reliable scientific reasoning. The key challenge is whether models can manage tool-derived information within the boundaries of the original experimental evidence. Together, these findings reveal that current MLLMs still cannot reliably make justified and evidence-bounded inferences from experimental results, which is an essential capability in real scientific discovery. Bridging this gap requires MLLMs to transition from explaining established scientific concepts to deriving novel and evidence-based insights from experimental data.

MolQuest: A Benchmark for Agentic Evaluation of Abductive Reasoning in Chemical Structure Elucidation

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly rely on static, single-turn Question Answering (QA) formats, which are inadequate for measuring model performance in complex scientific tasks that require multi-step iteration and experimental interaction. To address this gap, we introduce MolQuest, a novel agent-based evaluation framework for molecular structure elucidation built upon authentic chemical experimental data. Unlike existing datasets, MolQuest formalizes molecular structure elucidation as a multi-turn interactive task, requiring models to proactively plan experimental steps, integrate heterogeneous spectral sources (e.g., NMR, MS), and iteratively refine structural hypotheses. This framework systematically evaluates LLMs' abductive reasoning and strategic decision-making abilities within a vast and complex chemical space. Empirical results reveal that contemporary frontier models exhibit significant limitations in authentic scientific scenarios: notably, even state-of-the-art (SOTA) models achieve an accuracy of only approximately 50%, while the performance of most other models remains below the 30% threshold. This work provides a reproducible and extensible framework for science-oriented LLM evaluation, our findings highlight the critical gap in current LLMs' strategic scientific reasoning, setting a clear direction for future research toward AI that can actively participate in the scientific process.