FREA: A Multi-Source Expert Benchmark for Reaction Feasibility Verification
As generative models and AI agents propose chemical reactions at a scale beyond expert review, feasibility verifiers decide which proposals enter synthesis planning. But do their decisions agree with chemists across different kinds of candidates? We introduce FREA, a benchmark of 751 reactions labeled by expert chemists under an explicit feasibility criterion, drawn from retrosynthesis model proposals, zero-yield experimental records, edits by large language models (LLMs), and five negative candidate generation methods. Our evaluation finds that no verifier leads across all sources: LLMs given only the criterion are competitive with dedicated verifiers, while forward models perform best o...
| Authors | Botao Yu, Bo Zhou, Daniel Adu-Ampratwum et al. |
|---|---|
| Primary category | cs.AI |
| Published | 5 October 2026 |
| Last updated at source | 5 October 2026 |
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