Custom Tokenization Dictionary, CUSTODI: A General, Fast, and Reversible Data-Driven Representation and Regressor.
J Chem Inf Model
; 61(7): 3285-3291, 2021 07 26.
Article
en En
| MEDLINE
| ID: mdl-34180231
ABSTRACT
Custom tokenization dictionary (CUSTODI) is introduced as a novel way for tackling the problem of molecular representations, and especially the challenge of molecular property prediction. Herein, the motivational theory and the actual representation and model are presented and shown to have performance that is in line with benchmark methodologies. The uniqueness of CUSTODI is its applicability on small training sets and the developed theory suggests its possible use for a-priori estimation of future fit quality on any given dataset, regardless of the method used for fitting.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Algoritmos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
Israel