Extended study on atomic featurization in graph neural networks for molecular property prediction.

Wojtuch, Agnieszka; Danel, Tomasz; Podlewska, Sabina; Maziarka, Lukasz

Wojtuch, Agnieszka; Danel, Tomasz; Podlewska, Sabina; Maziarka, Lukasz.

Afiliación

Wojtuch A; Faculty of Mathematics and Computer Science, Jagiellonian University, Lojasiewicza 6, 30-348, Kraków, Poland. agnieszka.wojtuch@alumni.uj.edu.pl.
Danel T; Faculty of Mathematics and Computer Science, Jagiellonian University, Lojasiewicza 6, 30-348, Kraków, Poland.
Podlewska S; Maj Institute of Pharmacology, Polish Academy of Sciences, Smetna 12, 31-343, Kraków, Poland.
Maziarka L; Faculty of Mathematics and Computer Science, Jagiellonian University, Lojasiewicza 6, 30-348, Kraków, Poland.

J Cheminform ; 15(1): 81, 2023 Sep 19.

Article en En | MEDLINE | ID: mdl-37726841

Palabras clave

Atom featurization; Compound representation; Graph neural networks; Molecular graph; Molecular property prediction

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Cheminform Año: 2023 Tipo del documento: Article País de afiliación: Polonia Pais de publicación: Reino Unido

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