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molecular conformation

15 papers

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graph neural network (6) molecular representation (3) drug discovery (3) diffusion model (3) generative model (3) 3d molecular structure (2) neural network (2) molecular representation learning (2) conformation generation (2) molecular graph (2)

Papers

Improve Molecular Conformation Modeling with Geometric Deep Learning AAAI 2026 REBIND: Enhancing Ground-state Molecular Conformation Prediction via Force-Based Graph Rewiring ICLR 2025 A Plug-and-Play Quaternion Message-Passing Module for Molecular Conformation Representation AAAI 2024 Gradual Optimization Learning for Conformational Energy Minimization ICLR 2024 GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation ICLR 2024 SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NeurIPS 2024 DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations AAAI 2023 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Energy-Inspired Molecular Conformation Optimization ICLR 2022 GeoDiff: A Geometric Diffusion Model for Molecular Conformation Generation ICLR 2022 How to Fill the Optimum Set? Population Gradient Descent with Harmless Diversity ICML 2022 Regularized Molecular Conformation Fields NeurIPS 2022 An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming ICML 2021 Learning Neural Generative Dynamics for Molecular Conformation Generation ICLR 2021 Predicting Molecular Conformation via Dynamic Graph Score Matching NeurIPS 2021