| DrugAssist: A Large Language Model for Molecule Optimization | Dec 28, 2023 | Drug DiscoveryLanguage Modeling | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Can Large Language Models Understand Molecules? | Jan 5, 2024 | Drug DiscoveryLanguage Modelling | CodeCode Available | 1 |
| Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates | May 7, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening | Oct 10, 2023 | Contrastive LearningData Augmentation | CodeCode Available | 1 |
| DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms | Dec 23, 2023 | Drug Discovery | CodeCode Available | 1 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| Class-Guided Image-to-Image Diffusion: Cell Painting from Brightfield Images with Class Labels | Mar 15, 2023 | DenoisingDrug Discovery | CodeCode Available | 1 |
| DIPS-Plus: The Enhanced Database of Interacting Protein Structures for Interface Prediction | Jun 6, 2021 | Drug DiscoveryProtein Interface Prediction | CodeCode Available | 1 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 |
| ChiENN: Embracing Molecular Chirality with Graph Neural Networks | Jul 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Cross-Domain Few-Shot Learning by Representation Fusion | Oct 13, 2020 | Cross-Domain Few-Shotcross-domain few-shot learning | CodeCode Available | 1 |
| ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation | Sep 11, 2023 | Active LearningDrug Discovery | CodeCode Available | 1 |
| FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation | Nov 4, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Gated Graph Sequence Neural Networks | Nov 17, 2015 | Drug DiscoveryGraph Classification | CodeCode Available | 1 |
| 3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation | Mar 11, 2024 | DecoderDrug Discovery | CodeCode Available | 1 |
| Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation | Jan 1, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Directional Message Passing for Molecular Graphs | Mar 6, 2020 | Drug DiscoveryFormation Energy | CodeCode Available | 1 |
| A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective | Feb 19, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 |
| Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design | Jul 16, 2024 | Drug DiscoveryOut-of-Distribution Generalization | CodeCode Available | 1 |
| AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands | Dec 25, 2021 | Drug DiscoveryUnsupervised Pre-training | CodeCode Available | 1 |
| DeepGG: a Deep Graph Generator | Jun 7, 2020 | Drug DiscoveryGraph Embedding | CodeCode Available | 1 |
| DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping | Aug 14, 2023 | Drug DesignDrug Discovery | CodeCode Available | 1 |
