Molecular graph convolutions: moving beyond fingerprints
نویسندگان
چکیده
منابع مشابه
Molecular Graph Convolutions: Moving Beyond Fingerprints
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make data-driven decisions. We describe molecular graph convolutions, a machine learning...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2016
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-016-9938-8