| Coverage Guided Testing for Recurrent Neural Networks | Nov 5, 2019 | Defect DetectionDrug Discovery | —Unverified | 0 |
| A Study of Data Pre-processing Techniques for Imbalanced Biomedical Data Classification | Nov 4, 2019 | Drug Discoveryfeature selection | —Unverified | 0 |
| Trigger Word Detection and Thematic Role Identification via BERT and Multitask Learning | Nov 1, 2019 | Drug DiscoveryMulti-Task Learning | —Unverified | 0 |
| DeepGeneMD: A Joint Deep Learning Model for Extracting Gene Mutation-Disease Knowledge from PubMed Literature | Nov 1, 2019 | Drug DiscoveryMulti-Task Learning | —Unverified | 0 |
| Generative network complex (GNC) for drug discovery | Oct 31, 2019 | DecoderDrug Discovery | —Unverified | 0 |
| Study of Deep Generative Models for Inorganic Chemical Compositions | Oct 25, 2019 | Drug DiscoveryImage Generation | CodeCode Available | 0 |
| JAX MD: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python | Sep 25, 2019 | BIG-bench Machine LearningCPU | CodeCode Available | 0 |
| DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations | Sep 25, 2019 | Computational chemistryDrug Discovery | —Unverified | 0 |
| VIMPNN: A physics informed neural network for estimating potential energies of out-of-equilibrium systems | Sep 25, 2019 | Drug Discovery | —Unverified | 0 |
| MODELLING BIOLOGICAL ASSAYS WITH ADAPTIVE DEEP KERNEL LEARNING | Sep 25, 2019 | Drug Discovery | —Unverified | 0 |
| Antifragile and Robust Heteroscedastic Bayesian Optimisation | Sep 25, 2019 | Bayesian OptimisationDecision Making | —Unverified | 0 |
| Towards Interpretable Molecular Graph Representation Learning | Sep 25, 2019 | Drug DiscoveryGraph Representation Learning | —Unverified | 0 |
| Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures | Sep 3, 2019 | DecoderDrug Discovery | CodeCode Available | 0 |
| Triclustering of Gene Expression Microarray Data Using Coarse-Grained Parallel Genetic Algorithm | Aug 31, 2019 | ClusteringDrug Discovery | —Unverified | 0 |
| Gated Graph Recursive Neural Networks for Molecular Property Prediction | Aug 31, 2019 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| Deep Learning for Estimating Synaptic Health of Primary Neuronal Cell Culture | Aug 29, 2019 | Binary ClassificationClassification | —Unverified | 0 |
| Molecule Property Prediction Based on Spatial Graph Embedding | Aug 22, 2019 | Drug DiscoveryGraph Embedding | CodeCode Available | 0 |
| DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning | Aug 20, 2019 | Drug DesignDrug Discovery | —Unverified | 0 |
| Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction | Aug 15, 2019 | Drug Discovery | —Unverified | 0 |
| Concepts and Applications of Conformal Prediction in Computational Drug Discovery | Aug 9, 2019 | Conformal PredictionDecision Making | —Unverified | 0 |
| Sparse hierarchical representation learning on molecular graphs | Aug 6, 2019 | Drug DiscoveryRepresentation Learning | —Unverified | 0 |
| ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations | Aug 5, 2019 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 |
| Constructing large scale biomedical knowledge bases from scratch with rapid annotation of interpretable patterns | Jul 2, 2019 | Drug DiscoveryKnowledge Base Completion | —Unverified | 0 |
| GraphDTA: prediction of drug–target binding affinity using graph convolutional networks | Jul 2, 2019 | Deep LearningDrug Discovery | CodeCode Available | 0 |
| Sequential Experimental Design for Transductive Linear Bandits | Jun 20, 2019 | Drug DiscoveryExperimental Design | CodeCode Available | 0 |
| Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization | Jun 13, 2019 | Drug DiscoveryQuantum Chemistry Regression | —Unverified | 0 |
| Attention-based Multi-Input Deep Learning Architecture for Biological Activity Prediction: An Application in EGFR Inhibitors | Jun 12, 2019 | Activity PredictionBIG-bench Machine Learning | CodeCode Available | 0 |
| Diameter-based Interactive Structure Discovery | Jun 5, 2019 | Active LearningDrug Discovery | —Unverified | 0 |
| MolecularRNN: Generating realistic molecular graphs with optimized properties | May 31, 2019 | Drug DiscoveryMolecular Graph Generation | CodeCode Available | 0 |
| Scaffold-based molecular design using graph generative model | May 31, 2019 | Drug Discoverymodel | CodeCode Available | 0 |
| All SMILES Variational Autoencoder | May 30, 2019 | AllDrug Discovery | —Unverified | 0 |
| Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling | May 28, 2019 | Drug DesignDrug Discovery | —Unverified | 0 |
| Adaptive Deep Kernel Learning | May 28, 2019 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Leveraging binding-site structure for drug discovery with point-cloud methods | May 28, 2019 | Drug Discovery | —Unverified | 0 |
| Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity prediction | May 28, 2019 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 0 |
| FOBE and HOBE: First- and High-Order Bipartite Embeddings | May 27, 2019 | Data VisualizationDrug Discovery | —Unverified | 0 |
| Incidence Networks for Geometric Deep Learning | May 27, 2019 | Deep LearningDrug Discovery | —Unverified | 0 |
| Adversarial Learned Molecular Graph Inference and Generation | May 24, 2019 | Drug Discovery | CodeCode Available | 0 |
| End-to-end learning of pharmacological assays from high-resolution microscopy images | May 1, 2019 | Cell SegmentationDrug Discovery | —Unverified | 0 |
| Improving detection of protein-ligand binding sites with 3D segmentation | Apr 13, 2019 | Drug Discovery | CodeCode Available | 0 |
| Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout | Apr 12, 2019 | Conformal PredictionDecision Making | —Unverified | 0 |
| DeeplyTough: Learning Structural Comparison of Protein Binding Sites | Apr 5, 2019 | Drug Discovery | CodeCode Available | 0 |
| Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features | Mar 15, 2019 | ClusteringDrug Discovery | —Unverified | 0 |
| Interpretable Deep Learning in Drug Discovery | Mar 7, 2019 | Deep LearningDrug Discovery | CodeCode Available | 0 |
| Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning | Feb 9, 2019 | ClusteringDiversity | —Unverified | 0 |
| WideDTA: prediction of drug-target binding affinity | Feb 4, 2019 | Deep LearningDrug Discovery | CodeCode Available | 0 |
| Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning | Feb 3, 2019 | Active LearningDrug Discovery | —Unverified | 0 |
| A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening | Jan 28, 2019 | Drug Discovery | —Unverified | 0 |
| Hybrid Modelling in Oncology: Sucesses, Challenges and Hopes | Jan 17, 2019 | Data IntegrationDrug Discovery | —Unverified | 0 |
| Determining Multifunctional Genes and Diseases in Human Using Gene Ontology | Jan 11, 2019 | Drug Discovery | —Unverified | 0 |
