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force field

6 papers

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graph neural network (3) computational chemistry (2) molecular dynamics (2) plug-and-play architecture (1) atomic orbital (1) bias-aware loss (1) data cost (1) hamiltonian neural network (1) molecular conformation (1) exchange-correlation functional (1)

Papers

Learning Equivariant Non-Local Electron Density Functionals ICLR 2025 Efficiently incorporating quintuple interactions into geometric deep learning force fields NeurIPS 2023 Fractional Denoising for 3D Molecular Pre-training ICML 2023 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Machine Learning Force Fields with Data Cost Aware Training ICML 2023 MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields NeurIPS 2022