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| GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation | Jan 14, 2025 | molecular representationRetrosynthesis | CodeCode Available | 1 |
| ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction | Oct 19, 2020 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| SSI–DDI: Substructure–Substructure Interactions for Drug–Drug Interaction Prediction | Nov 7, 2021 | Drug–drug Interaction Extractionmolecular representation | CodeCode Available | 1 |
| Molecular Contrastive Learning with Chemical Element Knowledge Graph | Dec 1, 2021 | Contrastive LearningDrug Design | CodeCode Available | 1 |
| Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular Representation | Feb 3, 2024 | molecular representation | CodeCode Available | 1 |
| GeoMFormer: A General Architecture for Geometric Molecular Representation Learning | Jun 24, 2024 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining | Jun 16, 2025 | DenoisingLanguage Modeling | —Unverified | 0 |
| Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs | Aug 8, 2024 | Graph Neural NetworkMolecular Property Prediction | —Unverified | 0 |
| ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction | Jun 11, 2021 | Molecular Property Predictionmolecular representation | —Unverified | 0 |
