| Uncertainty Quantification Using Neural Networks for Molecular Property Prediction | May 20, 2020 | Drug DiscoveryExperimental Design | CodeCode Available | 1 |
| TransformerCPI: improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments | May 19, 2020 | Drug Discovery | CodeCode Available | 1 |
| Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference | May 17, 2020 | Computational EfficiencyDrug Discovery | CodeCode Available | 1 |
| Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning | Apr 26, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction | Apr 23, 2020 | Drug Discoverymolecular representation | 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 |
| Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks | Mar 25, 2020 | Drug Discovery | CodeCode Available | 1 |
| Meta-Learning Initializations for Low-Resource Drug Discovery | Mar 12, 2020 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 1 |
| Directional Message Passing for Molecular Graphs | Mar 6, 2020 | Drug DiscoveryFormation Energy | CodeCode Available | 1 |
| Molecule Attention Transformer | Feb 19, 2020 | Drug DiscoveryProperty Prediction | CodeCode Available | 1 |
| The Synthesizability of Molecules Proposed by Generative Models | Feb 17, 2020 | Drug Discovery | CodeCode Available | 1 |
| Hierarchical Generation of Molecular Graphs using Structural Motifs | Feb 8, 2020 | DecoderDrug Discovery | CodeCode Available | 1 |
| GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation | Jan 26, 2020 | Density EstimationDrug 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 |
| Learning to Navigate in Synthetically Accessible Chemical Space Using Reinforcement Learning | Jan 1, 2020 | Drug DiscoveryNavigate | CodeCode Available | 1 |
| Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation | Oct 17, 2019 | Bayesian OptimisationDecision Making | CodeCode Available | 1 |
| Oblique Decision Trees from Derivatives of ReLU Networks | Sep 30, 2019 | Drug Discovery | CodeCode Available | 1 |
| Hierarchical Graph-to-Graph Translation for Molecules | Jun 11, 2019 | DecoderDrug Discovery | CodeCode Available | 1 |
| A Bayesian Model of Dose-Response for Cancer Drug Studies | Jun 10, 2019 | DenoisingDrug 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 |
| GuacaMol: Benchmarking Models for De Novo Molecular Design | Nov 22, 2018 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| Junction Tree Variational Autoencoder for Molecular Graph Generation | Feb 12, 2018 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Neural Message Passing for Quantum Chemistry | Apr 4, 2017 | Drug DiscoveryFormation Energy | CodeCode Available | 1 |
| Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks | Jan 5, 2017 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Semi-Supervised Classification with Graph Convolutional Networks | Sep 9, 2016 | Document ClassificationDrug Discovery | CodeCode Available | 1 |
| Gated Graph Sequence Neural Networks | Nov 17, 2015 | Drug DiscoveryGraph Classification | CodeCode Available | 1 |
| Assay2Mol: large language model-based drug design using BioAssay context | Jul 16, 2025 | DescriptiveDrug Design | CodeCode Available | 0 |
| A Graph-in-Graph Learning Framework for Drug-Target Interaction Prediction | Jul 15, 2025 | Drug DiscoveryGraph Learning | —Unverified | 0 |
| Graph Learning | Jul 8, 2025 | Drug DiscoveryFairness | —Unverified | 0 |
| Exploring Modularity of Agentic Systems for Drug Discovery | Jun 27, 2025 | Drug Discovery | —Unverified | 0 |
| Large Language Model Agent for Modular Task Execution in Drug Discovery | Jun 26, 2025 | Drug DiscoveryLanguage Modeling | —Unverified | 0 |
| Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design | Jun 26, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| A standard transformer and attention with linear biases for molecular conformer generation | Jun 24, 2025 | Drug Discovery | —Unverified | 0 |
| Context-Aware Scientific Knowledge Extraction on Linked Open Data using Large Language Models | Jun 21, 2025 | Drug Discovery | —Unverified | 0 |
| Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation | Jun 18, 2025 | Active LearningDiversity | —Unverified | 0 |
| Q2SAR: A Quantum Multiple Kernel Learning Approach for Drug Discovery | Jun 17, 2025 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Exploring Non-contrastive Self-supervised Representation Learning for Image-based Profiling | Jun 17, 2025 | Data AugmentationDrug Discovery | —Unverified | 0 |
| Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion | Jun 17, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Bures-Wasserstein Flow Matching for Graph Generation | Jun 16, 2025 | 3D Molecule GenerationDrug Discovery | —Unverified | 0 |
| Robust Molecular Property Prediction via Densifying Scarce Labeled Data | Jun 13, 2025 | Drug DiscoveryMeta-Learning | CodeCode Available | 0 |
| Fast Bayesian Optimization of Function Networks with Partial Evaluations | Jun 13, 2025 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 |
| Learning Causality for Modern Machine Learning | Jun 13, 2025 | Drug Discovery | —Unverified | 0 |
| CaliciBoost: Performance-Driven Evaluation of Molecular Representations for Caco-2 Permeability Prediction | Jun 9, 2025 | AutoMLDiversity | —Unverified | 0 |
| Generalization Analysis for Bayesian Optimal Experiment Design under Model Misspecification | Jun 9, 2025 | Drug DiscoveryExperimental Design | —Unverified | 0 |
| Graph Neural Networks in Modern AI-aided Drug Discovery | Jun 7, 2025 | Drug Discoverygraph construction | —Unverified | 0 |
| AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation | Jun 6, 2025 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| Latent Guided Sampling for Combinatorial Optimization | Jun 4, 2025 | Combinatorial OptimizationDrug Discovery | CodeCode Available | 0 |
| STELLA: Towards Protein Function Prediction with Multimodal LLMs Integrating Sequence-Structure Representations | Jun 4, 2025 | Drug DiscoveryGeneral Knowledge | —Unverified | 0 |
| AUTOCT: Automating Interpretable Clinical Trial Prediction with LLM Agents | Jun 4, 2025 | Drug DiscoveryPrediction | —Unverified | 0 |
| How Explanations Leak the Decision Logic: Stealing Graph Neural Networks via Explanation Alignment | Jun 3, 2025 | Data AugmentationDrug Discovery | CodeCode Available | 0 |
