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| 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 |
| Can Molecular Evolution Mechanism Enhance Molecular Representation? | Jan 27, 2025 | Molecular Property Predictionmolecular representation | —Unverified | 0 |
| Representation of Molecules via Algebraic Data Types : Advancing Beyond SMILES & SELFIES | Jan 23, 2025 | molecular representationProbabilistic Programming | —Unverified | 0 |
| GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation | Jan 14, 2025 | molecular representationRetrosynthesis | CodeCode Available | 1 |
| GenMol: A Drug Discovery Generalist with Discrete Diffusion | Jan 10, 2025 | Computational EfficiencyDrug Discovery | —Unverified | 0 |
| MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights | Dec 21, 2024 | Drug DesignMamba | CodeCode Available | 1 |
| SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision | Dec 7, 2024 | Language ModelingLanguage Modelling | —Unverified | 0 |
