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physics.chem-ph2026
Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics
Leonard Moracchini, Thomas Pigeon, Morgane Menz +3
Machine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the com…
physics.chem-ph2022★ 1 cited
PTFlash : A deep learning framework for isothermal two-phase equilibrium calculations
Jingang Qu, Thibault Faney, Jean-Charles de Hemptinne +2
Phase equilibrium calculations are an essential part of numerical simulations of multi-component multi-phase flow in porous media, accounting for the largest share of the computati…