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physics.chem-ph2025
Prospects for Using Artificial Intelligence to Understand Intrinsic Kinetics of Heterogeneous Catalytic Reactions
Andrew J. Medford, Todd N. Whittaker, Bjarne Kreitz +2
Artificial intelligence (AI) is influencing heterogeneous catalysis research by accelerating simulations and materials discovery. A key frontier is integrating AI with multiscale m…
physics.chem-ph2025
Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations
Shagun Maheshwari, Zhengxian Tang, Janghoon Ock +3
Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are criti…