Další formáty:
BibTeX
LaTeX
RIS
@inproceedings{2302942,
author = {Raček, Tomáš and Schindler, Ondřej},
address = {GHENT},
booktitle = {MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)},
editor = {978-9-492-85918-1},
keywords = {Symbolic regression; Genetic programming; Domain-specific language; Model design; Partial atomic charges},
howpublished = {elektronická verze "online"},
language = {eng},
location = {GHENT},
isbn = {978-94-92859-18-1},
pages = {16-20},
publisher = {EUROSIS},
title = {COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES},
year = {2021}
}
TY - JOUR
ID - 2302942
AU - Raček, Tomáš - Schindler, Ondřej
PY - 2021
TI - COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES
PB - EUROSIS
CY - GHENT
SN - 9789492859181
KW - Symbolic regression
KW - Genetic programming
KW - Domain-specific language
KW - Model design
KW - Partial atomic charges
N2 - Symbolic regression combined with genetic programming proved a successful approach for the algorithmic search of physical and physicochemical laws. Our work uses this approach to find the formulas of empirical methods for calculating partial atomic charges. Partial atomic charges find many applications in bioinformatics, chemoinformatics, and computational chemistry. However, the charges are only a theoretical concept, and it is very challenging to discover a proper formula for their computation. Therefore, many charge calculation methods have been developed in the last several decades, and even now, their development is a subject of intensive research; symbolic regression and genetic programming might provide a very interesting alternative to time-consuming manual development of charge calculation formulas.
ER -
RAČEK, Tomáš a Ondřej SCHINDLER. COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES. Online. In 978-9-492-85918-1. \textit{MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)}. GHENT: EUROSIS, 2021, s.~16-20. ISBN~978-94-92859-18-1.
|
