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molecular geometry

9 papers

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Co-occurring keywords · papers mentioning both

graph neural network (4) molecule generation (2) geometric modeling (2) graph representation (2) self-supervised learning (2) atomization energy prediction (1) atomization energy (1) graph-like data (1) generative model (1) diffusion model (1)

Papers

E(3)-equivariant models cannot learn chirality: Field-based molecular generation ICLR 2025 Electron Density-enhanced Molecular Geometry Learning IJCAI 2025 Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation AAAI 2024 Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs NeurIPS 2024 Geometric Latent Diffusion Models for 3D Molecule Generation ICML 2023 Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching ICLR 2023 Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion NeurIPS 2023 Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions ICLR 2022 Learning Invariant Representations of Molecules for Atomization Energy Prediction NeurIPS 2012