BioAI benchmarks may be leaking seen molecules into supposedly unseen tests
DeryaTR_ · x · 2026-07-22
A benchmark problem may be holding back BioAI progress: according to the quoted thread, the standard “exams” used for small-molecule activity prediction often are not truly out-of-sample.
The key claim is that many drug-discovery benchmarks contain molecules the models have effectively already seen, which makes them a poor test of generalization. The thread argues that better evaluation design is necessary if BioAI is going to advance meaningfully.
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