| Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks | Apr 17, 2019 | Drug DesignGraph Attention | —Unverified | 0 |
| Structural insights into characterizing binding sites in EGFR kinase mutants | Dec 27, 2018 | Drug Design | —Unverified | 0 |
| Overview of Current Type I/II Kinase Inhibitors | Nov 23, 2018 | Drug DesignVocal Bursts Type Prediction | —Unverified | 0 |
| Transformative Machine Learning | Nov 8, 2018 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules | Jun 24, 2018 | Drug DesignGraph Neural Network | CodeCode Available | 0 |
| FRnet-DTI: Deep Convolutional Neural Networks with Evolutionary and Structural Features for Drug-Target Interaction | Jun 19, 2018 | Drug DesignPrediction | —Unverified | 0 |
| Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges | Apr 27, 2018 | Drug DesignPose Prediction | —Unverified | 0 |
| Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery | Mar 26, 2018 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Meta Reinforcement Learning with Latent Variable Gaussian Processes | Mar 20, 2018 | Drug DesignGaussian Processes | —Unverified | 0 |
| Sever: A Robust Meta-Algorithm for Stochastic Optimization | Mar 7, 2018 | Drug DesignStochastic Optimization | CodeCode Available | 0 |
| Visualizing Convolutional Neural Network Protein-Ligand Scoring | Mar 6, 2018 | Drug Design | CodeCode Available | 0 |
| Computational Analysis for the Rational Design of Anti-Amyloid Beta (ABeta) Antibodies | Feb 22, 2018 | Drug Design | —Unverified | 0 |
| Multi-Objective De Novo Drug Design with Conditional Graph Generative Model | Jan 18, 2018 | Drug Designvalid | CodeCode Available | 0 |
| Graph Memory Networks for Molecular Activity Prediction | Jan 8, 2018 | Activity PredictionDrug Design | —Unverified | 0 |
| Using Deep Reinforcement Learning to Generate Rationales for Molecules | Jan 1, 2018 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| DeepIso: A Deep Learning Model for Peptide Feature Detection | Dec 9, 2017 | Deep LearningDrug Design | —Unverified | 0 |
| Shape Complementarity Analysis for Objects of Arbitrary Shape | Dec 1, 2017 | Drug Designglobal-optimization | —Unverified | 0 |
| Deep Reinforcement Learning for De-Novo Drug Design | Nov 29, 2017 | Deep Reinforcement LearningDrug Design | CodeCode Available | 0 |
| Representation Learning on Graphs: Methods and Applications | Sep 17, 2017 | BIG-bench Machine LearningDimensionality Reduction | —Unverified | 0 |
| Meta-QSAR: a large-scale application of meta-learning to drug design and discovery | Sep 12, 2017 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Optimization of Tree Ensembles | May 30, 2017 | Drug Design | —Unverified | 0 |
| Rigidity strengthening is a vital mechanism for protein-ligand binding | Mar 31, 2017 | Drug DesignProtein Design | —Unverified | 0 |
| Challenges ahead Electron Microscopy for Structural Biology from the Image Processing point of view | Jan 2, 2017 | Drug DesignSingle Particle Analysis | —Unverified | 0 |
| Knowledge-based machine learning methods for macromolecular 3D structure prediction | Dec 13, 2016 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Protein-Ligand Scoring with Convolutional Neural Networks | Dec 8, 2016 | Drug DesignDrug Discovery | CodeCode Available | 0 |
