LEAPBench shows trajectory scoring changes best-model rankings on 53% of tasks, LLMs do not beat Bayesian optimization, and domain-aware prompting underperforms domain-agnostic on biology tasks aligned with published literature.
Oracle models are derived predictors trained on these data, released alongside the benchmark for reproducibility
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LEAP: Trajectory-Level Evaluation of LLMs in Iterative Scientific Design
LEAPBench shows trajectory scoring changes best-model rankings on 53% of tasks, LLMs do not beat Bayesian optimization, and domain-aware prompting underperforms domain-agnostic on biology tasks aligned with published literature.