Hands-On Session 11: Training Machine Learning Potentials for Enzyme Design to Ab Initio QM/MM Target Data Using Active Learning
ZErika McCarthy1, Timothy Giese1, and Darrin M. York1
1Laboratory for Biomolecular Simulation Research, Institute
for Quantitative Biomedicine and Department of Chemistry and Chemical
Biology, Rutgers University, Piscataway, NJ 08854, USA