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physics.comp-ph2025
Autodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force Fields
Gustavo R. Pérez-Lemus, Cintia A. Menendez, Yinan Xu +3
The use of external restraints is ubiquitous in advanced molecular simulation techniques. In general, restraints serve to reduce the configurational space that is available for sam…
physics.comp-ph2024
The Importance of Learning without Constraints: Reevaluating Benchmarks for Invariant and Equivariant Features of Machine Learning Potentials in Generating Free Energy Landscapes
Gustavo R. Pérez-Lemus, Yinan Xu, Yezhi Jin +2
Machine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomi…