molecular modeling

A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules ICLR 2025 Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning IJCAI 2025 polyBART: A Chemical Linguist for Polymer Property Prediction and Generative Design EMNLP 2025 ChatMol Copilot: An Agent for Molecular Modeling and Computation Powered by LLMs ACL 2024 MMGNN: A Molecular Merged Graph Neural Network for Explainable Solvation Free Energy Prediction IJCAI 2024 O-GNN: incorporating ring priors into molecular modeling ICLR 2023 FAENet: Frame Averaging Equivariant GNN for Materials Modeling ICML 2023 Geometric Transformer with Interatomic Positional Encoding NeurIPS 2023 Smooth, exact rotational symmetrization for deep learning on point clouds NeurIPS 2023 Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials NeurIPS 2023 End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems NeurIPS 2018 An Ab-initio tree-based exploration to enhance sampling of low-energy protein conformations RSS 2009