| Drug cell line interaction prediction | Dec 28, 2018 | Drug DiscoveryPrediction | CodeCode Available | 0 |
| An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction | Dec 21, 2018 | Drug DiscoveryParameter Prediction | —Unverified | 0 |
| A Bandit Approach to Sequential Experimental Design with False Discovery Control | Dec 1, 2018 | Drug DiscoveryExperimental Design | —Unverified | 0 |
| Efficient nonmyopic batch active search | Dec 1, 2018 | DiversityDrug Discovery | —Unverified | 0 |
| Corresponding Projections for Orphan Screening | Nov 30, 2018 | Drug DiscoveryTransfer Learning | CodeCode Available | 0 |
| Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models | Nov 29, 2018 | BenchmarkingDiversity | CodeCode Available | 0 |
| DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation | Nov 24, 2018 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images | Nov 22, 2018 | Drug DiscoveryPrediction Of Cancer Cell Line Sensitivity | CodeCode Available | 0 |
| Efficient nonmyopic active search with applications in drug and materials discovery | Nov 21, 2018 | Drug Discoveryscientific discovery | —Unverified | 0 |
| Semi-supervised Ensemble Learning with Weak Supervision for Biomedical Relationship Extraction | Nov 17, 2018 | Drug DiscoveryEnsemble Learning | CodeCode Available | 0 |
| CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations | Nov 14, 2018 | ClusteringDrug Discovery | CodeCode Available | 0 |
| DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences | Nov 6, 2018 | Drug DiscoveryPrediction | —Unverified | 0 |
| ChemBoost: A chemical language based approach for protein-ligand binding affinity prediction | Nov 2, 2018 | Drug DiscoveryWord Embeddings | CodeCode Available | 0 |
| Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning | Nov 1, 2018 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 0 |
| Simulations meet Machine Learning in Structural Biology | Oct 19, 2018 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks | Sep 24, 2018 | Conformal PredictionDeep Learning | —Unverified | 0 |
| Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks | Sep 17, 2018 | Drug DiscoveryMulti-Task Learning | —Unverified | 0 |
| A Bandit Approach to Multiple Testing with False Discovery Control | Sep 6, 2018 | Drug Discovery | —Unverified | 0 |
| Latent Molecular Optimization for Targeted Therapeutic Design | Sep 5, 2018 | Drug Discovery | —Unverified | 0 |
| Computational modeling approaches in gonadotropin signaling | Jul 31, 2018 | Drug Discovery | —Unverified | 0 |
| Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders | Jun 25, 2018 | DecoderDiversity | —Unverified | 0 |
| DeepAffinity: Interpretable Deep Learning of Compound-Protein Affinity through Unified Recurrent and Convolutional Neural Networks | Jun 20, 2018 | Drug DiscoveryTransfer Learning | CodeCode Available | 0 |
| ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors | Jun 12, 2018 | Drug DiscoveryPrediction | —Unverified | 0 |
| DG-GL: Differential geometry based geometric learning of molecular datasets | Jun 11, 2018 | DescriptiveDimensionality Reduction | —Unverified | 0 |
| Weighted Tanimoto Coefficient for 3D Molecule Structure Similarity Measurement | Jun 10, 2018 | Drug Discovery | —Unverified | 0 |
| Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials | Jun 8, 2018 | Drug DiscoveryFormation Energy | CodeCode Available | 0 |
| Efficient and Scalable Batch Bayesian Optimization Using K-Means | Jun 4, 2018 | Bayesian Optimizationcompressed sensing | —Unverified | 0 |
| Weakly Supervised Learning of Single-Cell Feature Embeddings | Jun 1, 2018 | Drug DiscoveryWeakly-supervised Learning | —Unverified | 0 |
| Deeply learning molecular structure-property relationships using attention- and gate-augmented graph convolutional network | May 28, 2018 | Drug Discovery | CodeCode Available | 0 |
| Cancer Research UK Drug Discovery Process Mining | May 18, 2018 | Drug DiscoveryManagement | —Unverified | 0 |
| Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks | Apr 8, 2018 | DiversityDrug Discovery | CodeCode Available | 0 |
| Conformal Prediction in Learning Under Privileged Information Paradigm with Applications in Drug Discovery | Mar 29, 2018 | Conformal PredictionDrug Discovery | —Unverified | 0 |
| Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery | Mar 26, 2018 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Chemi-net: a graph convolutional network for accurate drug property prediction | Mar 16, 2018 | Drug DiscoveryPrediction | —Unverified | 0 |
| PotentialNet for Molecular Property Prediction | Mar 12, 2018 | ARCBIG-bench Machine Learning | —Unverified | 0 |
| Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design | Jan 1, 2018 | Drug DiscoveryOpenAI Gym | —Unverified | 0 |
| In silico generation of novel, drug-like chemical matter using the LSTM neural network | Dec 20, 2017 | Drug Discovery | —Unverified | 0 |
| Development and evaluation of a deep learning model for protein-ligand binding affinity prediction | Dec 19, 2017 | Drug Discovery | CodeCode Available | 0 |
| A machine learning approach to drug repositioning based on drug expression profiles: Applications to schizophrenia and depression/anxiety disorders | Dec 12, 2017 | Drug Discovery | —Unverified | 0 |
| DeepIso: A Deep Learning Model for Peptide Feature Detection | Dec 9, 2017 | Deep LearningDrug Design | —Unverified | 0 |
| Protein Interface Prediction using Graph Convolutional Networks | Dec 1, 2017 | Drug DiscoveryPrediction | CodeCode Available | 0 |
| A Supervised STDP-based Training Algorithm for Living Neural Networks | Oct 30, 2017 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks | Oct 20, 2017 | Drug Discovery | CodeCode Available | 0 |
| Hierarchical modeling of molecular energies using a deep neural network | Sep 29, 2017 | Drug DiscoveryFormation Energy | —Unverified | 0 |
| Bayesian Multi Plate High Throughput Screening of Compounds | Sep 28, 2017 | Drug DiscoverySpecificity | —Unverified | 0 |
| Learning Graph-Level Representation for Drug Discovery | Sep 12, 2017 | AllDrug Discovery | CodeCode Available | 0 |
| ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? | Aug 28, 2017 | DiversityDrug Discovery | CodeCode Available | 0 |
| Neighborhood-Based Label Propagation in Large Protein Graphs | Aug 9, 2017 | Drug Discovery | —Unverified | 0 |
| Protecting Genomic Privacy by a Sequence-Similarity Based Obfuscation Method | Aug 8, 2017 | Drug Discovery | —Unverified | 0 |
| Efficient Nonmyopic Active Search | Aug 1, 2017 | Active LearningDrug Discovery | —Unverified | 0 |
