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Awesome Small Molecule Machine Learning Awesome

A curated list of awesome papers, data sets, frameworks, packages, blogs, and other resources related to machine learning for small-molecule drug discovery. Please contribute!

Contents

Papers

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Survey papers and books

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Representation, transfer learning, and few-shot learning

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Generative algorithms

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Hit finding and potency prediciton

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ADME and toxicity prediction

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Synthetic accessability and retrosynthetic planning

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DNA-encoded libraries (DELs)

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Visualization and interpretability

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MS/MS prediction

Data sets

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Frameworks, Libraries, and Software Tools

Blogs

Twitter

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