Publications

Machine Learning Force Fields for Accurate and Efficient Biomolecular Simulation

Hierarchical Multiscale Approach for Thermal Transport in Nanostructured Materials

Multiscale Simulation of Phase Transitions in Functional Oxide Thin Films

Graph Neural Network Potential for Multi-Component Alloy Systems

Enhanced Sampling of Protein Conformational Changes via Adaptive Collective Variables

Coarse-Grained Force Field Development Using Active Learning

Transferable Neural Network Potentials from First Principles