2 papers
q-bio.BM2025
SurGBSA: Learning Representations From Molecular Dynamics Simulations
Derek Jones, Yue Yang, Felice C. Lightstone +3
Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the ar…
cs.DC2025
Machine Learning-driven Multiscale MD Workflows: The Mini-MuMMI Experience
Loïc Pottier, Konstantia Georgouli, Timothy S. Carpenter +8
Computational models have become one of the prevalent methods to model complex phenomena. To accurately model complex interactions, such as detailed biomolecular interactions, scie…