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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

Ewald-based Long-Range Message Passing for Molecular Graphs ICML 2023
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs AAAI 2023
Evaluating Self-Supervised Learning for Molecular Graph Embeddings NIPS 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules NIPS 2023
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules NIPS 2023
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NIPS 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022
Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer ICML 2022
SafeDrug: Dual Molecular Graph Encoders for Recommending Effective and Safe Drug Combinations IJCAI 2021
Learning Attributed Graph Representation with Communicative Message Passing Transformer IJCAI 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming ICML 2021
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction ICML 2021
Autobahn: Automorphism-based Graph Neural Nets NIPS 2021
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021
Learning Graph Models for Retrosynthesis Prediction NIPS 2021
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles NIPS 2021
A Deep Generative Model for Fragment-Based Molecule Generation AISTATS 2020
RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist NIPS 2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis set NIPS 2020
Building powerful and equivariant graph neural networks with structural message-passing NIPS 2020
A Graph to Graphs Framework for Retrosynthesis Prediction ICML 2020
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules AAAI 2020
NEVAE: A Deep Generative Model for Molecular Graphs JMLR 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs ICML 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020