3 papers
physics.chem-ph2026
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…
q-bio.BM2025
Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
Carles Navarro, Mariona Torrens, Philipp Thölke +2
Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort tha…
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…