| Molecule Generation by Principal Subgraph Mining and Assembling | Jun 29, 2021 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Graph Prototypical Networks for Few-shot Learning on Attributed Networks | Jun 23, 2020 | ClassificationDrug Discovery | CodeCode Available | 1 |
| Accelerating high-throughput virtual screening through molecular pool-based active learning | Dec 13, 2020 | Active LearningBayesian Optimization | CodeCode Available | 1 |
| DeepGG: a Deep Graph Generator | Jun 7, 2020 | Drug DiscoveryGraph Embedding | CodeCode Available | 1 |
| Context-enriched molecule representations improve few-shot drug discovery | Apr 24, 2023 | Drug DiscoveryFew-Shot Learning | 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 |
| Graph Generation with K^2-trees | May 30, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 |
| HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention | Aug 30, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| AlphaFold Distillation for Protein Design | Oct 5, 2022 | DiversityDrug Discovery | CodeCode Available | 1 |
| AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands | Dec 25, 2021 | Drug DiscoveryUnsupervised Pre-training | CodeCode Available | 1 |
| Improving Antibody Humanness Prediction using Patent Data | Jan 25, 2024 | Contrastive LearningDrug Discovery | CodeCode Available | 1 |
| Discrete-state Continuous-time Diffusion for Graph Generation | May 19, 2024 | Drug DiscoveryGraph Generation | 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 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening | Oct 10, 2023 | Contrastive LearningData Augmentation | CodeCode Available | 1 |
| GeneDisco: A Benchmark for Experimental Design in Drug Discovery | Oct 22, 2021 | Active LearningDrug Discovery | CodeCode Available | 1 |
| K-Paths: Reasoning over Graph Paths for Drug Repurposing and Drug Interaction Prediction | Feb 18, 2025 | Drug DiscoveryKnowledge Graphs | CodeCode Available | 1 |
| Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey | Feb 16, 2023 | Drug DiscoverySurvey | CodeCode Available | 1 |
| Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks | Mar 25, 2020 | Drug Discovery | CodeCode Available | 1 |
| AttentionSiteDTI: an interpretable graph-based model for drug-target interaction prediction using NLP sentence-level relation classification | Jul 12, 2022 | Drug DiscoveryRelation Classification | CodeCode Available | 1 |
| Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation | May 21, 2023 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 1 |
| Weakly supervised cross-modal learning in high-content screening | Nov 8, 2023 | Cross-Modal RetrievalDrug Discovery | CodeCode Available | 1 |
