mhlee216/Chemical_Space_Analysis

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mhlee216/Chemical_Space_Analysis

mhlee216

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MGCVAE

Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jcim.2c00487)

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Biodegradability_Prediction_QSAR_GCN

Code for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network" (https://doi.org/10.1021/acsomega.1c06274)

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AmorProt

Code for "AmorProt: Amino Acid Molecular Fingerprints Repurposing-based Protein Fingerprint" (https://doi.org/10.1021/acs.biochem.3c00253)

Solubility_Prediction_GCN

Code for "Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks" (https://doi.org/10.1021/acsomega.2c00697)

QSAR_Machine_Learning_Pipeline

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EC_Number_Prediction_GCN

Multi-class Multi-label Enzyme Function Classification Using Graph Convolutional Network

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COVID-19_Mpro_BFE_Prediction_GCN

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Molecule_Generation_Using_GA

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Protein_Protein_Interaction_Prediction_GCN

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