| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 |
| Substructure-Atom Cross Attention for Molecular Representation Learning | Oct 15, 2022 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| One Transformer Can Understand Both 2D & 3D Molecular Data | Oct 4, 2022 | Graph Regressionmolecular representation | CodeCode Available | 2 |
| Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study | Sep 26, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Uni-Mol: A Universal 3D Molecular Representation Learning Framework | Sep 8, 2022 | 3D geometry3D Geometry Prediction | CodeCode Available | 0 |
| 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 |
| Does GNN Pretraining Help Molecular Representation? | Jul 13, 2022 | Drug Discoverymolecular representation | —Unverified | 0 |
