| Hierarchical Graph Representation Learning for the Prediction of Drug-Target Binding Affinity | Mar 22, 2022 | Drug DiscoveryGraph 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 |
| DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms | Dec 23, 2023 | Drug Discovery | CodeCode Available | 1 |
| Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model | Mar 20, 2024 | Drug DiscoveryKnowledge Distillation | 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 |
| A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective | Feb 19, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| EDBench: Large-Scale Electron Density Data for Molecular Modeling | May 14, 2025 | Drug Discovery | CodeCode Available | 1 |
| 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 |
| Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation | Apr 23, 2024 | Drug Discoverymolecular representation | 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 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Activity Cliff Prediction: Dataset and Benchmark | Feb 15, 2023 | Drug DiscoveryPrediction | 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 |
| Learning Harmonic Molecular Representations on Riemannian Manifold | Mar 27, 2023 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation | May 21, 2023 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 1 |
| EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures | May 20, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels | Sep 6, 2024 | Drug Discoveryregression | CodeCode Available | 1 |
| FABind: Fast and Accurate Protein-Ligand Binding | Oct 10, 2023 | Blind DockingDrug Discovery | CodeCode Available | 1 |
| GenGNN: A Generic FPGA Framework for Graph Neural Network Acceleration | Jan 20, 2022 | CPUDrug 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 To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning | Apr 26, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Machine learning modeling of family wide enzyme-substrate specificity screens | Sep 8, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 |
| Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy | Oct 22, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Chemical classification program synthesis using generative artificial intelligence | May 24, 2025 | ClassificationDrug Discovery | —Unverified | 0 |
| A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening | Jan 28, 2019 | Drug Discovery | —Unverified | 0 |
| A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction | Nov 15, 2023 | Computational chemistryDrug Discovery | —Unverified | 0 |
| A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction | Jul 16, 2024 | Drug DiscoveryHyperparameter Optimization | —Unverified | 0 |
| Chem42: a Family of chemical Language Models for Target-aware Ligand Generation | Mar 20, 2025 | Drug DiscoveryProperty Prediction | —Unverified | 0 |
| ChatMol: A Versatile Molecule Designer Based on the Numerically Enhanced Large Language Model | Feb 27, 2025 | Bayesian OptimizationDrug Discovery | —Unverified | 0 |
| Applying computational protein design to therapeutic antibody discovery -- current state and perspectives | Mar 2, 2025 | Drug DiscoveryProtein Design | —Unverified | 0 |
| A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design | May 19, 2025 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Drug discovery with explainable artificial intelligence | Jul 1, 2020 | Deep LearningDrug Discovery | —Unverified | 0 |
| ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots | Aug 14, 2023 | ChatbotDrug Discovery | —Unverified | 0 |
| Applications of Modular Co-Design for De Novo 3D Molecule Generation | May 23, 2025 | 3D Molecule GenerationDenoising | —Unverified | 0 |
| Character-level Tokenizations as Powerful Inductive Biases for RNA Foundational Models | Nov 5, 2024 | Drug Discovery | —Unverified | 0 |
| Applications of Large Models in Medicine | Feb 24, 2025 | DiagnosticDisease Prediction | —Unverified | 0 |
| A compendium of data sources for data science, machine learning, and artificial intelligence | Sep 10, 2023 | Drug Discovery | —Unverified | 0 |
| Characterizing interdisciplinarity in drug research: a translational science perspective | Sep 4, 2021 | Drug Discovery | —Unverified | 0 |
| Data-centric challenges with the application and adoption of artificial intelligence for drug discovery | Jul 6, 2024 | Drug DiscoveryUncertainty Quantification | —Unverified | 0 |
| Application of Information Spectrum Method on Small Molecules and Target Recognition | Apr 15, 2020 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space | Nov 30, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| Application of Graph Neural Networks and graph descriptors for graph classification | Nov 7, 2022 | ClassificationDrug Discovery | —Unverified | 0 |
| A Graph Neural Network Approach for Product Relationship Prediction | May 12, 2021 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| 3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design | Apr 22, 2022 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| CCS Explorer: Relevance Prediction, Extractive Summarization, and Named Entity Recognition from Clinical Cohort Studies | Nov 1, 2022 | ArticlesDrug Discovery | —Unverified | 0 |
| Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists | Mar 31, 2020 | Drug DesignDrug Discovery | —Unverified | 0 |
| Causal inference in drug discovery and development | Sep 29, 2022 | Causal InferenceDecision Making | —Unverified | 0 |
