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| 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 |
| FunQG: Molecular Representation Learning Via Quotient Graphs | Jul 18, 2022 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs | Jul 18, 2022 | 3D geometrymolecular 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 |
