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cs.DC2024★ 2 cited
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs
Yuanchang Zhou, Siyu Hu, Chen Wang +3
Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction…
physics.comp-ph2024
ALKPU: an active learning method for the DeePMD model with Kalman filter
Haibo Li, Xingxing Wu, Liping Liu +4
Neural network force field models such as DeePMD have enabled highly efficient large-scale molecular dynamics simulations with ab initio accuracy. However, building such models hea…