| Fractional Denoising for 3D Molecular Pre-training | Jul 20, 2023 | DenoisingDrug Discovery | CodeCode Available | 1 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation | Apr 27, 2023 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| SELFormer: Molecular Representation Learning via SELFIES Language Models | Apr 10, 2023 | Dimensionality ReductionDrug Discovery | CodeCode Available | 1 |
| InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems | Apr 8, 2023 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| Learning Harmonic Molecular Representations on Riemannian Manifold | Mar 27, 2023 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Exploring QSAR Models for Activity-Cliff Prediction | Jan 31, 2023 | molecular representationPrediction | CodeCode Available | 1 |
| t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation | Jan 4, 2023 | Language Modellingmolecular representation | CodeCode Available | 1 |
| Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study | Sep 26, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
| Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs | Jul 18, 2022 | 3D geometrymolecular representation | CodeCode Available | 1 |
| FunQG: Molecular Representation Learning Via Quotient Graphs | Jul 18, 2022 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Unified 2D and 3D Pre-Training of Molecular Representations | Jul 14, 2022 | Graph GenerationMolecular Property Prediction | CodeCode Available | 1 |
| Graph-based Molecular Representation Learning | Jul 8, 2022 | Graph Learningmolecular representation | CodeCode Available | 1 |
| Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching | Jun 27, 2022 | Denoisingmolecular representation | CodeCode Available | 1 |
| Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport | Feb 13, 2022 | Domain AdaptationMetric Learning | CodeCode Available | 1 |
| 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 |
