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    Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints

    Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints by Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris

    Published 2024-12-01
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    Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data

    Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data by Ísak Valsson, Matthew T. Warren, Charlotte M. Deane, Aniket Magarkar, Garrett M. Morris, Philip C. Biggin

    Published 2025-02-01
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