2 papers
physics.chem-ph2025
Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
John L. Weber, Rishabh D. Guha, Garvit Agarwal +10
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able…
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…