2 papers
q-bio.BM2026
Hermes: Large DEL Datasets Train Generalizable Protein-Ligand Binding Prediction Models
Maxwell Kleinsasser, Brayden J. Halverson, Edward Kraft +6
The quality and consistency of training data remain critical bottlenecks for protein-ligand binding prediction. Public affinity datasets, aggregated from thousands of labs and assa…
q-bio.BM2025
Clever Hans in Chemistry: Chemist Style Signals Confound Activity Prediction on Public Benchmarks
Andrew D. Blevins, Ian K. Quigley
Can machine learning models identify which chemist made a molecule from structure alone? If so, models trained on literature data may exploit chemist intent rather than learning ca…