1 citations · 1 across the 3 of their papers we have counts for
3 papers
Out-of-equilibrium modeling of lyotropic liquid crystals: from binary simulations to multi-component theory
Jonathan Salmerón-Hernández, Pablo Zubieta-Rico, Juan de Pablo
We present a thermodynamically consistent theoretical framework for lyotropic liquid crystals (LCs) based on the GENERIC (General Equation for the Non-Equilibrium Reversible-Irreve…
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…
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…