| Synergistic Benefits of Joint Molecule Generation and Property Prediction | Apr 23, 2025 | Drug Designmolecular representation | —Unverified | 0 |
| Uni-Mol: A Universal 3D Molecular Representation Learning Framework | Sep 8, 2022 | 3D geometry3D Geometry Prediction | —Unverified | 0 |
| HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks | May 8, 2021 | 3D geometrymolecular representation | CodeCode Available | 0 |
| 2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision | May 16, 2025 | molecular representationRepresentation Learning | CodeCode Available | 0 |
| MUBen: Benchmarking the Uncertainty of Molecular Representation Models | Jun 14, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning | Jun 29, 2021 | Molecular Property Predictionmolecular representation | CodeCode Available | 0 |
| Contextual Molecule Representation Learning from Chemical Reaction Knowledge | Feb 21, 2024 | molecular representationRepresentation Learning | CodeCode Available | 0 |
| MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation Learning | Dec 24, 2023 | molecular representationRepresentation Learning | CodeCode Available | 0 |
| MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation Learning | Oct 10, 2024 | molecular representationRepresentation Learning | CodeCode Available | 0 |
| MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis | Jun 13, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 |
