From the 1 of 2 linked papers with an AI index.
2 papers
q-bio.BM2026
Training a force field for proteins and small molecules from scratch
Alexandre Blanco-González, Thea K Schulze, Evianne Rovers +1
The paper introduces Garnet, a graph neural network that learns force field parameters for proteins and small molecules directly from quantum mechanical and experimental data, achi…
q-bio.BM2025
Reversible molecular simulation for training classical and machine learning force fields
Joe G Greener
The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, es…