| Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction | Apr 24, 2023 | Drug DiscoveryModel Selection | CodeCode Available | 3 |
| Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry | Jan 7, 2024 | Data AugmentationDrug Discovery | CodeCode Available | 2 |
| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 |
| One Transformer Can Understand Both 2D & 3D Molecular Data | Oct 4, 2022 | Graph Regressionmolecular representation | CodeCode Available | 2 |
| Analyzing Learned Molecular Representations for Property Prediction | Apr 2, 2019 | Molecular Property Predictionmolecular representation | CodeCode Available | 2 |
| MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra | Feb 22, 2025 | molecular representation | CodeCode Available | 1 |
| GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation | Jan 14, 2025 | molecular representationRetrosynthesis | CodeCode Available | 1 |
| MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights | Dec 21, 2024 | Drug DesignMamba | CodeCode Available | 1 |
| Multi-view biomedical foundation models for molecule-target and property prediction | Oct 25, 2024 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| GeoMFormer: A General Architecture for Geometric Molecular Representation Learning | Jun 24, 2024 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| Learning Molecular Representation in a Cell | Jun 17, 2024 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning | May 9, 2024 | DenoisingDrug Discovery | CodeCode Available | 1 |
| Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation | Apr 23, 2024 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment | Mar 25, 2024 | Graph-to-Sequencemolecular representation | CodeCode Available | 1 |
| Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular Representation | Feb 3, 2024 | molecular representation | CodeCode Available | 1 |
| MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts | Jan 21, 2024 | Drug DiscoveryLanguage Modeling | CodeCode Available | 1 |
| Can Large Language Models Understand Molecules? | Jan 5, 2024 | Drug DiscoveryLanguage Modelling | CodeCode Available | 1 |
| MolSets: Molecular Graph Deep Sets Learning for Mixture Property Modeling | Dec 27, 2023 | Graph Neural Networkmixture property prediction | CodeCode Available | 1 |
| Predictive Chemistry Augmented with Text Retrieval | Dec 8, 2023 | molecular representationRetrieval | CodeCode Available | 1 |
| Improving Self-supervised Molecular Representation Learning using Persistent Homology | Nov 29, 2023 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation | Nov 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| UniMAP: Universal SMILES-Graph Representation Learning | Oct 22, 2023 | Graph MatchingGraph Representation Learning | CodeCode Available | 1 |
| Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks | Sep 29, 2023 | Drug DiscoveryEnsemble Learning | CodeCode Available | 1 |
| Uncovering Neural Scaling Laws in Molecular Representation Learning | Sep 15, 2023 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text | Aug 14, 2023 | Drug DiscoveryImage Captioning | CodeCode Available | 1 |
