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cgcnn
cgcnn PublicForked from txie-93/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
Python
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LigEGFR
LigEGFR PublicForked from scads-biochem/LigEGFR
LigEGFR: Spatial graph embedding and molecular descriptors assisted bioactivity prediction of ligand molecules for epidermal growth factor receptor on a cell line-based dataset
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HIV-SSL
HIV-SSL PublicPre-training Strategy for Antiviral Drug Screening with Low-Data Graph Neural Network: A Case Study in HIV-1 K103N Reverse Transcriptase
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