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neural network potential

3 papers

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Co-occurring keywords · papers mentioning both

molecular dynamics (2) conformational optimization (1) molecular potential (1) rotational equivariance (1) quantum mechanics (1) graph neural network (1) interatomic potential (1) equivariant transformer (1) hamiltonian prediction (1) density functional theory (1)

Papers

$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NeurIPS 2024 The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains NeurIPS 2024 Equivariant Transformers for Neural Network based Molecular Potentials ICLR 2022