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| Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks | Feb 1, 2022 | graph constructionGraph Neural Network | CodeCode Available | 1 |
| Molecular Contrastive Learning with Chemical Element Knowledge Graph | Dec 1, 2021 | Contrastive LearningDrug Design | CodeCode Available | 1 |
| SSI–DDI: Substructure–Substructure Interactions for Drug–Drug Interaction Prediction | Nov 7, 2021 | Drug–drug Interaction Extractionmolecular representation | CodeCode Available | 1 |
| GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction | Sep 24, 2021 | Contrastive LearningData Augmentation | CodeCode Available | 1 |
| C5T5: Controllable Generation of Organic Molecules with Transformers | Aug 23, 2021 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Learning Attributed Graph Representations with Communicative Message Passing Transformer | Jul 19, 2021 | Inductive Biasmolecular representation | CodeCode Available | 1 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design | Jun 7, 2021 | Active LearningEvolutionary Algorithms | CodeCode Available | 1 |
| Multiresolution Equivariant Graph Variational Autoencoder | Jun 2, 2021 | Graph GenerationImage Generation | CodeCode Available | 1 |
