| Uni-Mol: A Universal 3D Molecular Representation Learning Framework | Sep 8, 2022 | 3D geometry3D Geometry Prediction | —Unverified | 0 |
| Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model | Aug 14, 2022 | Drug DesignDrug Discovery | —Unverified | 0 |
| Literature Review: Graph Kernels in Chemoinformatics | Aug 9, 2022 | Drug Design | —Unverified | 0 |
| A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases | Jul 23, 2022 | Activity PredictionDrug Design | —Unverified | 0 |
| Low cost prediction of probability distributions of molecular properties for early virtual screening | Jul 21, 2022 | Drug Design | —Unverified | 0 |
| Roughness of molecular property landscapes and its impact on modellability | Jul 19, 2022 | Drug Designregression | CodeCode Available | 0 |
| Prediction of protein allosteric signalling pathways and functional residues through paths of optimised propensity | Jul 14, 2022 | Drug Design | —Unverified | 0 |
| Autonomous Drug Design with Multi-Armed Bandits | Jul 4, 2022 | Drug DesignMulti-Armed Bandits | —Unverified | 0 |
| LogGENE: A smooth alternative to check loss for Deep Healthcare Inference Tasks | Jun 19, 2022 | Binary ClassificationDrug Design | —Unverified | 0 |
| ScatterSample: Diversified Label Sampling for Data Efficient Graph Neural Network Learning | Jun 9, 2022 | Active LearningDrug Design | —Unverified | 0 |
