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most citedAceFF: A State-of-the-Art Machine Learning Potential for Small Molecules

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physics.chem-ph2026★ 1 cited

AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules

Stephen E. Farr, Stefan Doerr, Antonio Mirarchi +2

We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to D…

physics.chem-ph2025

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials

Francesc Sabanés Zariquiey, Stephen E. Farr, Stefan Doerr +1

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand…