Fingerprint, Graph Neural Network and chemical properties for ADMET prediction

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Authors

Xin Chen · Quanta Technology (United States)

Xichen Zhang · Quanta Technology (United States)

Abstract

Data.zip – Raw data containing ADMET values; files ending with _B are for binary classification, and _R are for regression prediction. Notebook.zip – Colab/Jupyter Notebook files for data analysis and model training. Results.zip – Results extracted from the Notebooks, ready for plotting and visualization.

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Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.18949651

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Fingerprint, Graph Neural Network and chemical properties for ADMET prediction

Authors

Abstract

Topics & Keywords

Publication Details