| Generative chemistry: drug discovery with deep learning generative models | Aug 20, 2020 | Deep LearningDrug Discovery | —Unverified | 0 |
| A Systematic Assessment of Deep Learning Models for Molecule Generation | Aug 20, 2020 | Deep LearningDrug Discovery | CodeCode Available | 0 |
| Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization | Aug 14, 2020 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| Deep Inverse Reinforcement Learning for Structural Evolution of Small Molecules | Jul 24, 2020 | Drug DiscoveryGenerative Adversarial Network | CodeCode Available | 0 |
| Few-shot link prediction via graph neural networks for Covid-19 drug-repurposing | Jul 20, 2020 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 0 |
| Visualizing Deep Graph Generative Models for Drug Discovery | Jul 20, 2020 | Drug Discovery | CodeCode Available | 0 |
| Energy-based View of Retrosynthesis | Jul 14, 2020 | Drug DiscoveryRetrosynthesis | —Unverified | 0 |
| Toward heterogeneous information fusion: bipartite graph convolutional networks for in silico drug repurposing | Jul 13, 2020 | Drug Discovery | CodeCode Available | 1 |
| BERT Learns (and Teaches) Chemistry | Jul 11, 2020 | Drug Discovery | —Unverified | 0 |
| Attention-guided Quality Assessment for Automated Cryo-EM Grid Screening | Jul 10, 2020 | Cryogenic Electron Microscopy (cryo-EM)Decision Making | —Unverified | 0 |
| GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research | Jul 6, 2020 | Drug DiscoveryGPU | —Unverified | 0 |
| Efficient Conformal Prediction via Cascaded Inference with Expanded Admission | Jul 6, 2020 | Computational chemistryConformal Prediction | CodeCode Available | 1 |
| Drug discovery with explainable artificial intelligence | Jul 1, 2020 | Deep LearningDrug Discovery | —Unverified | 0 |
| Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning | Jun 30, 2020 | Drug DiscoveryFormation Energy | —Unverified | 0 |
| Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions | Jun 25, 2020 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Graph Prototypical Networks for Few-shot Learning on Attributed Networks | Jun 23, 2020 | ClassificationDrug Discovery | CodeCode Available | 1 |
| We Should at Least Be Able to Design Molecules That Dock Well | Jun 20, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| A small molecule drug candidate targeting SARS-CoV-2 main protease | Jun 17, 2020 | BlockingDrug Discovery | —Unverified | 0 |
| MoFlow: An Invertible Flow Model for Generating Molecular Graphs | Jun 17, 2020 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction | Jun 12, 2020 | Drug DiscoveryFew-Shot Learning | —Unverified | 0 |
| Hybrid Attentional Memory Network for Computational drug repositioning | Jun 12, 2020 | Collaborative FilteringDrug Discovery | —Unverified | 0 |
| Optimal Transport Graph Neural Networks | Jun 8, 2020 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| DeepGG: a Deep Graph Generator | Jun 7, 2020 | Drug DiscoveryGraph Embedding | CodeCode Available | 1 |
| Causal Network Models of SARS-CoV-2 Expression and Aging to Identify Candidates for Drug Repurposing | Jun 5, 2020 | Drug Discovery | CodeCode Available | 1 |
| Hierarchical, rotation-equivariant neural networks to select structural models of protein complexes | Jun 5, 2020 | Drug Discovery | —Unverified | 0 |
| SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19 | Jun 4, 2020 | Drug Discovery | —Unverified | 0 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| PaccMann^RL on SARS-CoV-2: Designing antiviral candidates with conditional generative models | May 27, 2020 | Drug Discovery | CodeCode Available | 1 |
| The prospects of quantum computing in computational molecular biology | May 26, 2020 | Drug DiscoveryProtein Structure Prediction | —Unverified | 0 |
| Recent progress in molecular simulation methods for drug binding kinetics | May 24, 2020 | Drug Discovery | —Unverified | 0 |
| Interpreting the Latent Space of GANs via Correlation Analysis for Controllable Concept Manipulation | May 23, 2020 | Drug DiscoveryImage Generation | —Unverified | 0 |
| Uncertainty Quantification Using Neural Networks for Molecular Property Prediction | May 20, 2020 | Drug DiscoveryExperimental Design | CodeCode Available | 1 |
| A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure | May 20, 2020 | Drug Discovery | —Unverified | 0 |
| 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 |
| The challenges of deploying artificial intelligence models in a rapidly evolving pandemic | May 19, 2020 | COVID-19 DiagnosisDrug Discovery | —Unverified | 0 |
| Multi-View Graph Neural Networks for Molecular Property Prediction | May 17, 2020 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference | May 17, 2020 | Computational EfficiencyDrug Discovery | CodeCode Available | 1 |
| Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction | May 1, 2020 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 0 |
| 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 |
| DeepPurpose: a Deep Learning Library for Drug-Target Interaction Prediction | Apr 19, 2020 | Deep LearningDrug Discovery | CodeCode Available | 2 |
| Application of Information Spectrum Method on Small Molecules and Target Recognition | Apr 15, 2020 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19 | Apr 14, 2020 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| DeepSIBA: Chemical Structure-based Inference of Biological Alterations | Apr 1, 2020 | Drug Discovery | CodeCode Available | 0 |
| DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction | Mar 31, 2020 | Drug DiscoveryRepresentation Learning | CodeCode Available | 1 |
| Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists | Mar 31, 2020 | Drug DesignDrug Discovery | —Unverified | 0 |
| Autonomous discovery in the chemical sciences part I: Progress | Mar 30, 2020 | Drug Discovery | —Unverified | 0 |
| Towards Better Opioid Antagonists Using Deep Reinforcement Learning | Mar 26, 2020 | Deep Reinforcement LearningDrug Discovery | —Unverified | 0 |
| Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks | Mar 25, 2020 | Drug Discovery | CodeCode Available | 1 |
| Site2Vec: a reference frame invariant algorithm for vector embedding of protein-ligand binding sites | Mar 18, 2020 | BenchmarkingDrug Discovery | —Unverified | 0 |
