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.BM2024
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Antonio Mirarchi, Raul P. Pelaez, Guillem Simeon +1
All-atom molecular simulations offer detailed insights into macromolecular phenomena, but their substantial computational cost hinders the exploration of complex biological process…
q-bio.BM2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Recent advancements in protein structure determination are revolutionizing our understanding of proteins. Still, a significant gap remains in the availability of comprehensive data…