mhlee

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

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)

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. Jupyter Notebook

Matini-Net. Code for "Matini-Net: Versatile Material Informatics Research Framework for Feature Engineering and Deep Neural Network Design" (https://doi.org/10.1021/acs.jcim.4c01676)

Chemical_Space_Analysis. Jupyter Notebook

COVID-19_Mpro_BFE_Prediction_GCN. Jupyter Notebook

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

Protein_Protein_Interaction_Prediction_GCN. Jupyter Notebook

Molecule_Generation_Using_GA. Jupyter Notebook