| Full text | |
| Author(s): |
Total Authors: 2
|
| Affiliation: | [1] Universidade de São Paulo. Faculdade de Filosofia Ciências e Letras de Ribeirão Preto. Departamento de Química - Brasil
[2] Universidade de São Paulo. Faculdade de Filosofia Ciências e Letras de Ribeirão Preto. Departamento de Química - Brasil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Química Nova; v. 44, n. 2, p. 229-234, 2021-05-07. |
| Abstract | |
The present work demonstrates how neural networks are used to do non-linear regressions. The technique is presented in a simple and didactic manner and applied to fit potential energy surfaces for the FeC molecule and for the reaction H + H2. It shows how to do the fitting for single- and multi-variable system providing examples and code that can be easily extended to many problems in chemistry. All the code used to perform the fitting and generate the results is available as a Jupyter Notebook, which can be used without neither installation nor configuration (AU) | |
| FAPESP's process: | 20/08553-2 - Computational spectroscopy of diatomic molecules |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 15/11714-0 - Reactivity, transformation, fixation, and spectroscopy of systems involving CO2 |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Support Opportunities: | Regular Research Grants |