| AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery | May 17, 2025 | Drug DiscoveryFew-Shot Learning | —Unverified | 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 |
| Pure Component Property Estimation Framework Using Explainable Machine Learning Methods | May 14, 2025 | molecular representationProperty Prediction | —Unverified | 0 |
| Multi-Modal Molecular Representation Learning via Structure Awareness | May 9, 2025 | Drug Discoverymolecular representation | —Unverified | 0 |
| BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models | May 3, 2025 | BenchmarkingHyperparameter Optimization | —Unverified | 0 |
| Synergistic Benefits of Joint Molecule Generation and Property Prediction | Apr 23, 2025 | Drug Designmolecular representation | —Unverified | 0 |
| UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery | Feb 18, 2025 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 0 |
| Knowledge-aware contrastive heterogeneous molecular graph learning | Feb 17, 2025 | BenchmarkingContrastive Learning | —Unverified | 0 |
| FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning | Feb 3, 2025 | Graph-to-SequenceMolecular Property Prediction | —Unverified | 0 |
| MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability | Jan 30, 2025 | Drug DiscoveryMixture-of-Experts | —Unverified | 0 |
