SafeSci: Safety Evaluation of Large Language Models in Science Domains and Beyond

As large language models (LLMs) evolve into autonomous "AI scientists," they promise transformative advances but introduce novel vulnerabilities, from potential "biosafety risks" to "dangerous explosions." Ensuring trustworthy deployment in science requires a new paradigm centered on reliability (ensuring factual accuracy and reproducibility), safety (preventing unintentional physical or biological harm), and security (preventing malicious misuse). Existing general-purpose safety benchmarks are poorly suited for this purpose, suffering from a fundamental domain mismatch, limited threat coverage of science-specific vectors, and benchmark overfitting, which create a critical gap in vulnerability evaluation for scientific applications. This paper examines the unique security and safety landscape of LLM agents in science. We begin by synthesizing a detailed taxonomy of LLM threats contextualized for scientific research, to better understand the unique risks associated with LLMs in science. Next, we conceptualize a mechanism to address the evaluation gap by utilizing dedicated multi-agent systems for the automated generation of domain-specific adversarial security benchmarks. Based on our analysis, we outline how existing safety methods can be brought together and integrated into a conceptual multilayered defense framework designed to combine a red-teaming exercise and external boundary controls with a proactive internal Safety LLM Agent. Together, these conceptual elements provide a necessary structure for defining, evaluating, and creating comprehensive defense strategies for trustworthy LLM agent deployment in scientific disciplines.

Large language models (LLMs) are increasingly embedded in AI for Science (AI4Science) workflows, from scientific question answering and literature analysis to laboratory planning and autonomous discovery. This progress creates an urgent need for safety benchmarks that evaluate not only scientific competence, but also whether models recognize and avoid risks in high-stakes scientific contexts. Existing AI4Science safety datasets cover several disciplines and task formats, leaving the underlying risk dimensions underspecified. We introduce SciRisk-Bench, a benchmark designed to evaluate AI4Science safety from two complementary perspectives: explicit risk dimensions and scientific disciplines. SciRisk-Bench covers 7 disciplines, 31 subdisciplines and 10 risk dimensions. In the experimental section, we evaluate both mainstream LLMs and science-oriented LLMs across risk dimensions, disciplines, and sub-disciplines, enabling fine-grained diagnosis of where scientific models remain unsafe.

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 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 Executability, quantified via dynamic checklists with importance weighting, and Net-new risk, assessed through retrieval-augmented claim extraction and synthesis-barrier verification. An expert-validation study shows that 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 DeHarm-Score than standard LLMs, exposing autonomous agents as a critical blind spot in current safety defenses. Code and dataset are available at https://github.com/AI45Lab/DeepSafe-Sci.