This paper formulates optimal biasing as an ergodic optimal control problem, recast as a linear eigenvalue problem for the infinitesimal generator of unbiased dynamics to learn bias potentials that accelerate transitions between metastable states in molecular dynamics.
Investigating nonequilibrium phase-ordering kinetics in binary mixtures of uniaxial ellipsoidal particles using large-scale molecular dynamics simulations with anisotropic Gay-Berne potential, revealing two-stage ordering processes across different time scales after temperature quench.
See LICENSE filemolecular dynamicsphase-ordering kineticsanisotropic potential
A method to predict how force correction changes energy exchange and structural statistics in molecular dynamics by measuring leading response coefficients on shared reference trajectories.
See LICENSE filemolecular dynamicsforce correctionresponse coefficients
Presents a method using sparse differentiation to compute exact molecular Hessians from machine learning interatomic potentials, reducing computational complexity from O(N²) to O(N), overcoming limitations for large atomistic systems.
See LICENSE filemolecular dynamicsinteratomic potentialsHessian matrix
A large-scale pretraining corpus for materials science, containing approximately 780M tokens of RefinedWeb data, designed for training AI models for materials discovery and molecular dynamics research.
See LICENSE filematerials sciencepretraining corpusAI materials discovery
