Chemical Engineering | Materials Science | Pharmaceutical Chemistry Gram matrix: an efficient representation of molecular conformation and learning objective for molecular pretraining. July 11, 2024
Artificial Intelligence | Drug Discovery | Pharmaceutical Sciences MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules. April 8, 2023
Biomedicine | RNA Biology | Transcriptomics Drug target inference by mining transcriptional data using a novel graph convolutional network framework. October 22, 2021
Neuropsychiatry | Neuroscience | Pharmacology Automated design and optimization of multitarget schizophrenia drug candidates by deep learning. August 5, 2020
Bioinformatics | Pharmacology TransformerCPI: Improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments. May 19, 2020
Chemistry | Drug Discovery | Pharmaceutical Sciences Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism. August 13, 2019
Drug Discovery | Pharmacology Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation. July 31, 2019
Other KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules. June 22, 2019
Computational Biology | Drug Discovery | Pharmaceuticals Artificial intelligence in drug design. January 7, 2019