oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

BiasAlert: A Plug-and-play Tool for Social Bias Detection in LLMs

Evaluating the bias in Large Language Models (LLMs) becomes increasingly crucial with their rapid development. However, existing evaluation methods rely on fixed-form outputs and cannot adapt to the flexible open-text generation scenarios of LLMs (e.g., sentence completion and question answering). To address this, we introduce BiasAlert, a plug-and-play tool designed to detect social bias in open-text generations of LLMs. BiasAlert integrates external human knowledge with inherent reasoning capabilities to detect bias reliably. Extensive experiments demonstrate that BiasAlert significantly outperforms existing state-of-the-art methods like GPT4-as-A-Judge in detecting bias. Furthermore, through application studies, we demonstrate the utility of BiasAlert in reliable LLM bias evaluation and bias mitigation across various scenarios. Model and code will be publicly released.