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potential energy surface

8 papers

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Also known as

PES

Co-occurring keywords · papers mentioning both

graph neural network (3) ab initio (2) many-body system (2) ewald summation (1) interatomic potential (1) neural network (1) spatial attention (1) variational monte carlo (1) energy prediction (1) material science (1)

Papers

Coordinate Denoising for Non-Equilibrium Molecular Representation Learning CVPR 2026 Ewald-based Long-Range Message Passing for Molecular Graphs ICML 2023 Sampling-free Inference for Ab-Initio Potential Energy Surface Networks ICLR 2023 Spatial Attention Kinetic Networks with E(n)-Equivariance ICLR 2023 Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions ICLR 2022 Cormorant: Covariant Molecular Neural Networks NeurIPS 2019 End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems NeurIPS 2018 BASC: Applying Bayesian Optimization to the Search for Global Minima on Potential Energy Surfaces ICML 2016