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cs.DC2025
Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku
Hongtao Xu, Zibo Wu, Mingzhen Li +1
Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational to…
cs.DC2025
Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day
Jianxiong Li, Beining Zhang, Mingzhen Li +7
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and io…