molecular graph

Bridging Distance and Spectral Positional Encodings via Anchor-Based Diffusion Geometry Approximation ACL 2026 Graph VQ-Transformer (GVT): Fast and Accurate Molecular Generation via High-Fidelity Discrete Latents AAAI 2026 Improving Large Molecular Language Model via Relation-aware Multimodal Collaboration AAAI 2026 Advancing Graph Generation through Beta Diffusion ICLR 2025 Bridging Molecular Graphs and Large Language Models AAAI 2025 CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph ICLR 2025 DO-CoLM: Dynamic 3D Conformation Relationships Capture with Self-Adaptive Ordering Molecular Relational Modeling in Language Models IJCAI 2025 GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation AAAI 2025 KGCL: Knowledge-Enhanced Graph Contrastive Learning for Retrosynthesis Prediction Based on Molecular Graph Editing IJCAI 2025 MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining IJCAI 2025 MTGIB-UNet: A Multi-Task Graph Information Bottleneck and Uncertainty Weighted Network for ADMET Prediction IJCAI 2025 Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contributions for Molecular Odor Prediction IJCAI 2025 RetroMoE: A Mixture-of-Experts Latent Translation Framework for Single-step Retrosynthesis IJCAI 2025 ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design ICLR 2025 What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much? AISTATS 2025 An Image-enhanced Molecular Graph Representation Learning Framework IJCAI 2024 Diffuse, Sample, Project: Plug-And-Play Controllable Graph Generation ICML 2024 Discriminator Guidance for Autoregressive Diffusion Models AISTATS 2024 Dual-Channel Learning Framework for Drug-Drug Interaction Prediction via Relation-Aware Heterogeneous Graph Transformer AAAI 2024 Efficient Correlated Subgraph Searches for AI-powered Drug Discovery IJCAI 2024 Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism NeurIPS 2024 Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation NeurIPS 2024 Graph Generation with K^2-trees ICLR 2024 Learning Energy Decompositions for Partial Inference in GFlowNets ICLR 2024 LLaMo: Large Language Model-based Molecular Graph Assistant NeurIPS 2024