molecular structure

BiMol-Diff: A Unified Diffusion Framework for Molecular Generation and Captioning ACL 2026 Informative Subgraph Extraction with Deep Reinforcement Learning for Drug-Drug Interaction Prediction AAAI 2026 MSAnchor: De Novo Molecular Generation from Mass Spectrometry Data with Anchor-Extended Molecular Scaffolds AAAI 2026 BOE-ViT: Boosting Orientation Estimation with Equivariance in Self-Supervised 3D Subtomogram Alignment CVPR 2025 ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area AAAI 2025 Improving Chemical Understanding of LLMs via SMILES Parsing EMNLP 2025 Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 2025 MV-CLAM: Multi-View Molecular Interpretation with Cross-Modal Projection via Language Model EMNLP 2025 Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures ICML 2025 RFL: Simplifying Chemical Structure Recognition with Ring-Free Language AAAI 2025 Stiefel Flow Matching for Moment-Constrained Structure Elucidation ICLR 2025 Structural Reasoning Improves Molecular Understanding of LLM ACL 2025 Biomedical Knowledge Graph Embedding with Householder Projection (Student Abstract) AAAI 2024 CryoBench: Diverse and challenging datasets for the heterogeneity problem in cryo-EM NeurIPS 2024 CryoSPIN: Improving Ab-Initio Cryo-EM Reconstruction with Semi-Amortized Pose Inference NeurIPS 2024 GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation ICLR 2024 How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval NeurIPS 2024 SciMind: A Multimodal Mixture-of-Experts Model for Advancing Pharmaceutical Sciences ACL 2024 Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry NeurIPS 2024 PointListNet: Deep Learning on 3D Point Lists CVPR 2023 Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs ICML 2023 Rigid Body Flows for Sampling Molecular Crystal Structures ICML 2023 SE(3) diffusion model with application to protein backbone generation ICML 2023 Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials NeurIPS 2023 Antibody-Antigen Docking and Design via Hierarchical Structure Refinement ICML 2022