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molecular graph

58 papers

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Co-occurring keywords

graph neural network (3962) molecular representation (64) variational autoencoder (1288) drug discovery (119) molecular property prediction (84) retrosynthesis prediction (12) message passing neural network (37) graph generation (109) large language model (13587) autoregressive model (456)

Papers

Improving Large Molecular Language Model via Relation-aware Multimodal Collaboration AAAI 2026
Graph VQ-Transformer (GVT): Fast and Accurate Molecular Generation via High-Fidelity Discrete Latents AAAI 2026
Bridging Distance and Spectral Positional Encodings via Anchor-Based Diffusion Geometry Approximation ACL 2026
RetroMoE: A Mixture-of-Experts Latent Translation Framework for Single-step Retrosynthesis IJCAI 2025
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation AAAI 2025
MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining IJCAI 2025
DO-CoLM: Dynamic 3D Conformation Relationships Capture with Self-Adaptive Ordering Molecular Relational Modeling in Language Models IJCAI 2025
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contributions for Molecular Odor Prediction IJCAI 2025
KGCL: Knowledge-Enhanced Graph Contrastive Learning for Retrosynthesis Prediction Based on Molecular Graph Editing IJCAI 2025
MTGIB-UNet: A Multi-Task Graph Information Bottleneck and Uncertainty Weighted Network for ADMET Prediction IJCAI 2025
Bridging Molecular Graphs and Large Language Models AAAI 2025
On the Scalability of GNNs for Molecular Graphs NIPS 2024
An Image-enhanced Molecular Graph Representation Learning Framework IJCAI 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
Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism NIPS 2024
Efficient Correlated Subgraph Searches for AI-powered Drug Discovery IJCAI 2024
LLaMo: Large Language Model-based Molecular Graph Assistant NIPS 2024
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation NIPS 2024
Efficiently predicting high resolution mass spectra with graph neural networks ICML 2023
Improving Graph Generation by Restricting Graph Bandwidth ICML 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules NIPS 2023
Benchmarking Graph Neural Networks JMLR 2023
MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter EMNLP 2023
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules NIPS 2023