Data Party THU

Oct 21, 2026 · Artificial Intelligence

AI Predicts Borylation Sites on Drug Molecules: ETH & Roche's Active Learning Loop

ETH Zurich and Roche researchers combined active learning with geometric graph neural networks to predict C–H borylation sites on drug-like molecules, iteratively selecting 50 new substrates from 22,253 candidates and achieving MCC 0.43–0.50 on scaffold splits, outperforming XGBoost.