oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
Organic reaction mechanisms describe the step-wise elementary processes by which reactants transform into intermediates and products, and are…
Arxiv 2 versions
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1 new sentence, beginning: “-cross Abstract: Organic reaction mechanisms describe the step-wise elementary processes by which reactants transform into…”
oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
-cross Abstract: Organic reaction mechanisms describe the step-wise elementary processes by which reactants transform into intermediates and products, and are fundamental to understanding chemical reactivity and guiding molecular and reaction de-sign. While large language models (LLMs) have shown promise on chemical tasks such as synthesis design, it remains unclear to what extent this reflects genuine chemical reasoning capabilities: the ability to generate chemically valid intermediates, maintain consistency across reaction steps, and follow logically coherent multi-step pathways. To investigate this, we introduce oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning, comprising over 10,000 annotated mechanistic steps with reaction type labels, intermediate structures, and difficulty ratings. To enable fine-grained evaluation, we further propose oMeS, a dynamic scoring framework that jointly assesses step-level logical consistency and chemical structural similarity. Systematic evaluation of state-of-the-art LLMs reveals that while current models exhibit promising chemical intuition, they struggle to produce correct and consistent reasoning across multi-step mechanisms. Notably, combining prompting strategies with fine-tuning enables smaller-scale models to achieve performance comparable to closed-source frontier models. We hope oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.
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oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
Organic reaction mechanisms describe the step-wise elementary processes by which reactants transform into intermediates and products, and are fundamental to understanding chemical reactivity and guiding molecular and reaction de-sign. While large language models (LLMs) have shown promise on chemical tasks such as synthesis design, it remains unclear to what extent this reflects genuine chemical reasoning capabilities: the ability to generate chemically valid intermediates, maintain consistency across reaction steps, and follow logically coherent multi-step pathways. To investigate this, we introduce oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning, comprising over 10,000 annotated mechanistic steps with reaction type labels, intermediate structures, and difficulty ratings. To enable fine-grained evaluation, we further propose oMeS, a dynamic scoring framework that jointly assesses step-level logical consistency and chemical structural similarity. Systematic evaluation of state-of-the-art LLMs reveals that while current models exhibit promising chemical intuition, they struggle to produce correct and consistent reasoning across multi-step mechanisms. Notably, combining prompting strategies with fine-tuning enables smaller-scale models to achieve performance comparable to closed-source frontier models. We hope oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.
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| Factor | Weight | Score | Contribution | Where it came from |
|---|---|---|---|---|
| Corroboration | 0.35 | 0.39 | +0.135 26% | 1 independent org on the story. Tier-3 aggregators never corroborate — they can show something is circulating, never that it is true. |
| Source trustleads | 0.25 | 0.85 | +0.212 41% | arXiv is the highest-trust source on this story and is first-party — the organisation announcing its own news. Trust is taken from the best source, not averaged. |
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What happened
Organic reaction mechanisms describe the step-wise elementary processes by which reactants transform into intermediates and products, and are fundamental to understanding chemical reactivity and guiding molecular and reaction de-sign. While large language models (LLMs) have shown promise on chemical tasks such as synthesis design, it remains unclear to what extent this reflects genuine chemical reasoning capabilities: the ability to generate chemically valid intermediates, maintain consistency across reaction steps, and follow logically coherent multi-step pathways.
How this story arrived
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- 01 Arxivfirst-party first seen oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
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