,

Constrained Energy Based Models as a Unified Framework for Free Energy Calculations from Multiple Equilibrium States Samples: Theory and New Methods

,

Developing Lattice Mapping for Efficient Charge Transport Modeling from Molecular Dynamics Morphology

,

Excited State Simulation using MRSF-TDDFT in Periodic System with Density Matrix Embedding Theory

,

Elucidating Dynamical Behaviors in KineticallyConstrained Models via Double-Biased MatrixProduct State Analysis

,

Estimation of Differentiable Free Energy Profile from Multiple Equilibrium States Data via a Physics-Informed Energy-Based Model: Methods and Application to Thermodynamics of Water Density Fluctuations