| Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix | Aug 27, 2020 | Drug DesignPrediction | —Unverified | 0 |
| Hopfield Networks is All You Need | Jul 16, 2020 | AllDrug Design | CodeCode Available | 2 |
| Multiscale Simulations of Complex Systems by Learning their Effective Dynamics | Jun 24, 2020 | Drug DesignWeather Forecasting | 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 Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories | Jun 19, 2020 | Drug Design | CodeCode Available | 1 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 |
| Research and development of MolAICal for drug design via deep learning and classical programming | Jun 17, 2020 | Deep LearningDrug Design | —Unverified | 0 |
| Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining | Jun 16, 2020 | Drug DesignMolecular Graph Generation | CodeCode Available | 1 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation | May 12, 2020 | Drug DesignGraph Neural Network | —Unverified | 0 |
