Benchmarking active learning protocols for ligand binding affinity prediction
Rohan Gorantla, Alžbeta Kubincová, Benjamin S. Suutari, Benjamin P. Cossins, Antonia S. J. S. Mey
This study benchmarks active learning protocols for predicting ligand binding affinity using machine learning models and evaluates the impact of batch size and noise on performance.
Journal of Chemical Information and Modeling · Mar 6, 2024Peer-reviewedBioinformatics