| Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective | Jun 15, 2022 | Drug DiscoveryFeature Correlation | CodeCode Available | 1 |
| An adaptive graph learning method for automated molecular interactions and properties predictions | Jun 23, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| DeepNoise: Signal and Noise Disentanglement based on Classifying Fluorescent Microscopy Images via Deep Learning | Sep 13, 2022 | DisentanglementDrug Discovery | CodeCode Available | 1 |
| DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representations | Jan 8, 2020 | Drug DiscoveryMolecular Docking | CodeCode Available | 1 |
| Forward Learning of Graph Neural Networks | Mar 16, 2024 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability | Oct 16, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation | Nov 4, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| Accurate ADMET Prediction with XGBoost | Apr 15, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| C5T5: Controllable Generation of Organic Molecules with Transformers | Aug 23, 2021 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| GeneDisco: A Benchmark for Experimental Design in Drug Discovery | Oct 22, 2021 | Active LearningDrug Discovery | CodeCode Available | 1 |
| Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning | Jun 2, 2023 | Drug Discovery | CodeCode Available | 1 |
| Discrete-state Continuous-time Diffusion for Graph Generation | May 19, 2024 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback | Nov 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Deep Graph Convolutional Network and LSTM based approach for predicting drug-target binding affinity | Jan 18, 2022 | Drug Discovery | CodeCode Available | 1 |
| An effective self-supervised framework for learning expressive molecular global representations to drug discovery | May 3, 2021 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| DeepGG: a Deep Graph Generator | Jun 7, 2020 | Drug DiscoveryGraph Embedding | 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 |
| DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction | Mar 31, 2020 | Drug DiscoveryRepresentation Learning | CodeCode Available | 1 |
| 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery | Feb 7, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks | May 13, 2021 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks | Mar 7, 2024 | Drug Discovery | CodeCode Available | 1 |
| GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation | Jan 26, 2020 | Density EstimationDrug Discovery | CodeCode Available | 1 |
| Graph Neural Networks for Quantifying Compatibility Mechanisms in Traditional Chinese Medicine | Nov 18, 2024 | Drug DiscoveryFeature Engineering | CodeCode Available | 1 |
| Context-enriched molecule representations improve few-shot drug discovery | Apr 24, 2023 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 1 |
| Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation | Jan 1, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
