crossrefMachine Learning: Science and Technology2026-07-17
Molecular physics-informed neural network (mPINN) for solving the molecular dynamics equation of motion with energy conservation
Temoor Muther, Vuong Van Pham, Amirmasoud Kalantari Dahaghi
Abstract Machine learning is increasingly utilized in molecular dynamics simulations to investigate complex system properties across disciplines ranging from chemical and physical sciences to engineering. However, these methods often require large datasets for model training and…