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  1. MGCVAE MGCVAE Public

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

    Jupyter Notebook 24 8

  2. AmorProt AmorProt Public

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

    Python 7 1

  3. Biodegradability_Prediction_QSAR_GCN Biodegradability_Prediction_QSAR_GCN Public

    Code for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network" (https://…

    Jupyter Notebook 8 3

  4. Protein_Aggregation_Prediction Protein_Aggregation_Prediction Public

    Forked from alstjs0528/Aggregation

    Code for "Prediction of Protein Aggregation Propensity via Data-Driven Approaches" (https://doi.org/10.1021/acsbiomaterials.3c01001)

    Jupyter Notebook 1

  5. Solubility_Prediction_GCN Solubility_Prediction_GCN Public

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

    Python 6 4

  6. EC_Number_Prediction_GCN EC_Number_Prediction_GCN Public

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

    Jupyter Notebook 2