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cs.LG2025
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
Meng Liu, Karl Leswing, Simon K. S. Chu +19
Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress…
cs.LG2024
DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction
Meng Liu, Saee Gopal Paliwal
Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these me…