Preprint

A Geometric Graph-Based Deep Learning Model for Drug-Target Affinity Prediction
Introduces DeepGGL, a deep learning model integrating geometric graph learning with attention mechanisms to achieve state-of-the-art drug-target binding affinity prediction.
Cite DOI Source
Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction
Presents GMC-MPNN, a geometric multi-color message-passing graph neural network that outperforms state-of-the-art models in predicting blood-brain barrier permeability.
Cite arXiv
Potentially highly potent drugs for 2019-nCoV
Develops a structure-based drug repositioning model using machine learning to screen FDA-approved drugs, identifying potential candidates for treating 2019-nCoV.
Cite PDF DOI Source
Machine intelligence design of 2019-nCoV drugs
Identifies potential 2019-nCoV drugs using a machine intelligence-based generative network complex (GNC) by leveraging the similarity between 2019-nCoV and SARS-CoV proteases.
Cite PDF DOI Source