| Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction | Apr 24, 2023 | Drug DiscoveryModel Selection | CodeCode Available | 3 |
| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 |
| Analyzing Learned Molecular Representations for Property Prediction | Apr 2, 2019 | Molecular Property Predictionmolecular representation | CodeCode Available | 2 |
| Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry | Jan 7, 2024 | Data AugmentationDrug Discovery | CodeCode Available | 2 |
| One Transformer Can Understand Both 2D & 3D Molecular Data | Oct 4, 2022 | Graph Regressionmolecular representation | CodeCode Available | 2 |
| InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems | Apr 8, 2023 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| Graph-based Molecular Representation Learning | Jul 8, 2022 | Graph Learningmolecular representation | CodeCode Available | 1 |
| JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design | Jun 7, 2021 | Active LearningEvolutionary Algorithms | CodeCode Available | 1 |
| FunQG: Molecular Representation Learning Via Quotient Graphs | Jul 18, 2022 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Fractional Denoising for 3D Molecular Pre-training | Jul 20, 2023 | DenoisingDrug Discovery | CodeCode Available | 1 |
| GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction | Sep 24, 2021 | Contrastive LearningData Augmentation | 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 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 |
| Improving Self-supervised Molecular Representation Learning using Persistent Homology | Nov 29, 2023 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation | Jan 14, 2025 | molecular representationRetrosynthesis | CodeCode Available | 1 |
| Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation | Apr 23, 2024 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs | Jul 18, 2022 | 3D geometrymolecular representation | CodeCode Available | 1 |
| ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction | Oct 19, 2020 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 |
| t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation | Jan 4, 2023 | Language Modellingmolecular 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 |
| Can Large Language Models Understand Molecules? | Jan 5, 2024 | Drug DiscoveryLanguage Modelling | CodeCode Available | 1 |
| C5T5: Controllable Generation of Organic Molecules with Transformers | Aug 23, 2021 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
