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3d molecular graph

3 papers

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Co-occurring keywords · papers mentioning both

molecular property prediction (2) molecular graph (2) geometric graph isomorphism (1) spherical coordinate (1) equivariant energy-based model (1) 3d molecular pretraining (1) force prediction (1) geometric graph (1) molecular learning (1) bayesian uncertainty (1)

Papers

Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism NeurIPS 2024 Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs AAAI 2023 Spherical Message Passing for 3D Molecular Graphs ICLR 2022