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Autor:
Antony D. Vassileiou, Murray N. Robertson, Bruce G. Wareham, Mithushan Soundaranathan, Sara Ottoboni, Alastair J. Florence, Thoralf Hartwig, Blair F. Johnston
Publikováno v:
Digital Discovery. 2:356-367
A generic framework for enhancing an initial solubility prediction with ML, even with simple methods and a modestly sized, sparse dataset. We dissect the setup to show the model “locking on” to the target system as more data are made available.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2142566fba973bb4313322ffebc0c63e
https://doi.org/10.1039/d2dd00024e
https://doi.org/10.1039/d2dd00024e
