Molecular Fingerprinting using Convolutional Neural Networks
Thesis: https://drive.google.com/file/d/14NGjNjBP556-1O41aVnxtnCsaD3ysDbt/view?usp=sharing
Presentation: https://drive.google.com/file/d/1mCnuNT3BZWk5fKrfiMssRGjEPFwotYwT/view?usp=sharing
Notebooks:
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CNN Fingerprint Model: https://github.com/mat-cor/molecules-classification/blob/master/notebooks/smiles-cnn-embedder.ipynb
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Basic Data Statistics: https://github.com/mat-cor/molecules-classification/blob/master/notebooks/basic-statistics.ipynb
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CNNFP vs ECFP comparison: https://github.com/mat-cor/molecules-classification/blob/master/notebooks/fp-comparison.ipynb
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CNNFP vs ECFP on ClinTox dataset: https://github.com/mat-cor/molecules-classification/blob/master/notebooks/clintox-comparison.ipynb
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tSNE visualization: https://github.com/mat-cor/molecules-classification/blob/master/notebooks/tSNE-visualization.ipynb