| ChiENN: Embracing Molecular Chirality with Graph Neural Networks | Jul 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions | Apr 7, 2025 | Drug DiscoveryRe-Ranking | CodeCode Available | 1 | 5 |
| ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation | Sep 11, 2023 | Active LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Equivariant message passing for the prediction of tensorial properties and molecular spectra | Feb 5, 2021 | Drug Discovery | CodeCode Available | 1 | 5 |
| 3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation | Mar 11, 2024 | DecoderDrug Discovery | CodeCode Available | 1 | 5 |
| Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design | Jul 16, 2024 | Drug DiscoveryOut-of-Distribution Generalization | CodeCode Available | 1 | 5 |
| DIPS-Plus: The Enhanced Database of Interacting Protein Structures for Interface Prediction | Jun 6, 2021 | Drug DiscoveryProtein Interface Prediction | CodeCode Available | 1 | 5 |
| A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective | Feb 19, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 | 5 |
| 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 | 5 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| AlphaFold Distillation for Protein Design | Oct 5, 2022 | DiversityDrug Discovery | CodeCode Available | 1 | 5 |
| Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples | May 21, 2019 | Drug DiscoveryTransfer Learning | CodeCode Available | 1 | 5 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| Activity Cliff Prediction: Dataset and Benchmark | Feb 15, 2023 | Drug DiscoveryPrediction | CodeCode Available | 1 | 5 |
| Cross-Domain Few-Shot Learning by Representation Fusion | Oct 13, 2020 | Cross-Domain Few-Shotcross-domain few-shot learning | CodeCode Available | 1 | 5 |
| AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands | Dec 25, 2021 | Drug DiscoveryUnsupervised Pre-training | CodeCode Available | 1 | 5 |
| Extrapolative Controlled Sequence Generation via Iterative Refinement | Mar 8, 2023 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| 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 | 5 |
| Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective | Jun 15, 2022 | Drug DiscoveryFeature Correlation | CodeCode Available | 1 | 5 |
| MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization | Oct 5, 2020 | Drug DiscoveryType prediction | CodeCode Available | 1 | 5 |
| Vision Language Model is NOT All You Need: Augmentation Strategies for Molecule Language Models | Jul 12, 2024 | AllDrug Discovery | CodeCode Available | 1 | 5 |
| 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 | 5 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution | Apr 28, 2022 | DecoderDrug Discovery | CodeCode Available | 1 | 5 |
| Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT | Nov 23, 2024 | Drug DiscoveryMolecular Docking | CodeCode Available | 1 | 5 |
| ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning | Feb 23, 2020 | ArticlesDeep Learning | CodeCode Available | 0 | 5 |
| ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? | Aug 28, 2017 | DiversityDrug Discovery | CodeCode Available | 0 | 5 |
| ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations | Aug 5, 2019 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 | 5 |
| Machine learning analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks | Jan 1, 2022 | Drug Discovery | CodeCode Available | 0 | 5 |
| Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel | Nov 2, 2023 | Drug Discovery | CodeCode Available | 0 | 5 |
| Machine-learning Repurposing of DrugBank Compounds for Opioid Use Disorder | Mar 1, 2023 | Drug Discovery | CodeCode Available | 0 | 5 |
| Adversarial Learned Molecular Graph Inference and Generation | May 24, 2019 | Drug Discovery | CodeCode Available | 0 | 5 |
| Characterizing the Conformational States of G Protein Coupled Receptors Generated with AlphaFold | Feb 24, 2025 | Drug Discovery | CodeCode Available | 0 | 5 |
| Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks | Oct 20, 2017 | Drug Discovery | CodeCode Available | 0 | 5 |
| LITE: Efficiently Estimating Gaussian Probability of Maximality | Jan 23, 2025 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 | 5 |
| Inductive-Associative Meta-learning Pipeline with Human Cognitive Patterns for Unseen Drug-Target Interaction Prediction | Jan 26, 2025 | Drug DiscoveryMeta-Learning | CodeCode Available | 0 | 5 |
| About Graph Degeneracy, Representation Learning and Scalability | Sep 4, 2020 | Drug DiscoveryEdge Detection | CodeCode Available | 0 | 5 |
| Leveraging Large Language Models for enzymatic reaction prediction and characterization | May 8, 2025 | Drug DiscoveryIn-Context Learning | CodeCode Available | 0 | 5 |
| Learning Hierarchical Interaction for Accurate Molecular Property Prediction | Apr 28, 2025 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 | 5 |
| Learning Cross-Domain Representations for Transferable Drug Perturbations on Single-Cell Transcriptional Responses | Dec 26, 2024 | DecoderDrug Discovery | CodeCode Available | 0 | 5 |
| Latent Guided Sampling for Combinatorial Optimization | Jun 4, 2025 | Combinatorial OptimizationDrug Discovery | CodeCode Available | 0 | 5 |
| A Comparative Analysis of the Ensemble Methods for Drug Design | Dec 11, 2020 | Drug DesignDrug Discovery | CodeCode Available | 0 | 5 |
| Leak Proof CMap; a framework for training and evaluation of cell line agnostic L1000 similarity methods | Apr 29, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 0 | 5 |
| Learning Graph-Level Representation for Drug Discovery | Sep 12, 2017 | AllDrug Discovery | CodeCode Available | 0 | 5 |
| LaGDif: Latent Graph Diffusion Model for Efficient Protein Inverse Folding with Self-Ensemble | Nov 4, 2024 | Drug Discovery | CodeCode Available | 0 | 5 |
| Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction | Oct 15, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 | 5 |
| Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models | Jul 19, 2024 | Decision MakingDrug Discovery | CodeCode Available | 0 | 5 |
| APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics | Aug 15, 2023 | Drug DiscoveryPrediction | CodeCode Available | 0 | 5 |
| KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images | Nov 22, 2018 | Drug DiscoveryPrediction Of Cancer Cell Line Sensitivity | CodeCode Available | 0 | 5 |
