| Message Passing Networks for Molecules with Tetrahedral Chirality | Nov 24, 2020 | Drug 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 |
| AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands | Dec 25, 2021 | Drug DiscoveryUnsupervised Pre-training | 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 |
| Context-enriched molecule representations improve few-shot drug discovery | Apr 24, 2023 | Drug DiscoveryFew-Shot Learning | 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 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 | 5 |
| NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models | Nov 19, 2024 | DiversityDrug Discovery | CodeCode Available | 1 | 5 |
| Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction | May 5, 2022 | Bilevel OptimizationDrug Discovery | CodeCode Available | 1 | 5 |
| Meta-Learning Initializations for Low-Resource Drug Discovery | Mar 12, 2020 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 1 | 5 |
| Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation | Mar 29, 2024 | Drug Discoveryreinforcement-learning | CodeCode Available | 1 | 5 |
| FABind: Fast and Accurate Protein-Ligand Binding | Oct 10, 2023 | Blind DockingDrug 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 |
| PhenDiff: Revealing Subtle Phenotypes with Diffusion Models in Real Images | Dec 13, 2023 | DiversityDrug Discovery | CodeCode Available | 1 | 5 |
| Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules | Nov 28, 2020 | Drug DiscoveryUncertainty Quantification | CodeCode Available | 1 | 5 |
| Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling | Dec 2, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction | Jun 12, 2024 | Drug DiscoveryInductive Link Prediction | CodeCode Available | 1 | 5 |
| HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction | Dec 23, 2022 | Drug DiscoveryProperty Prediction | 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 |
| Predicting Cellular Responses with Variational Causal Inference and Refined Relational Information | Sep 30, 2022 | Causal Inferencecounterfactual | CodeCode Available | 1 | 5 |
| Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy | Oct 22, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations | Mar 17, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning | Feb 23, 2020 | ArticlesDeep Learning | CodeCode Available | 0 | 5 |
| MARS: Markov Molecular Sampling for Multi-objective Drug Discovery | Mar 18, 2021 | Drug DiscoveryGraph Neural Network | 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 Repurposing of DrugBank Compounds for Opioid Use Disorder | Mar 1, 2023 | Drug Discovery | CodeCode Available | 0 | 5 |
| MARS: A neurosymbolic approach for interpretable drug discovery | Oct 2, 2024 | 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 analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks | Jan 1, 2022 | 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 |
| LITE: Efficiently Estimating Gaussian Probability of Maximality | Jan 23, 2025 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 | 5 |
| About Graph Degeneracy, Representation Learning and Scalability | Sep 4, 2020 | Drug DiscoveryEdge Detection | CodeCode Available | 0 | 5 |
| Adversarial Learned Molecular Graph Inference and Generation | May 24, 2019 | Drug Discovery | CodeCode Available | 0 | 5 |
| Massively Multitask Networks for Drug Discovery | Feb 6, 2015 | Drug Discovery | CodeCode Available | 0 | 5 |
| Learning to Denoise Biomedical Knowledge Graph for Robust Molecular Interaction Prediction | Dec 9, 2023 | DenoisingDrug 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 |
| Learning Hierarchical Interaction for Accurate Molecular Property Prediction | Apr 28, 2025 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 | 5 |
| A Comparative Analysis of the Ensemble Methods for Drug Design | Dec 11, 2020 | Drug DesignDrug Discovery | 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 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 |
| 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 |
| 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 |
