Generating Flavor Molecules Using Scientific Machine Learning

• Tipo: Artigo em Revista Científica Internacional
• Data: 2023

Autores

Queiroz, LP (Autor) Outra; Rebello, CM (Autor) Outra; Costa, EA (Autor) Outra; Santana, VV (Autor) Outra; Rodrigues, BCL (Autor) Outra; Rodrigues, AE (Autor) Outra; Ana M. Ribeiro (Autor) FEUP; Nogueira, IBR (Autor) Outra

Revista

Título: ACS Omega

Vol. 8

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 0 Citações

Scopus - 0 Citações

Projetos Associados

LA LSRE-LCM - Financiamento Plurianual 2020-2023 para a Unidade LA LSRE-LCM Laboratório de Processos de Separação e Reacção - Laboratório de Catálise e Materiais

Outras Informações

ID Authenticus: P-00Y-39G

DOI: 10.1021/acsomega.2c07176

Abstract (EN): Flavor is an essential component in the development of numerous products in the market. The increasing consumption of processed and fast food and healthy packaged food has upraised the investment in new flavoring agents and consequently in molecules with flavoring properties. In this context, this work brings up a scientific machine learning (SciML) approach to address this product engineering need. SciML in computational chemistry has opened paths in the compound's property prediction without requiring synthesis. This work proposes a novel framework of deep generative models within this context to design new flavor molecules. Through the analysis and study of the molecules obtained from the generative model training, it was possible to conclude that even though the generative model designs the molecules through random sampling of actions, it can find molecules that are already used in the food industry, not necessarily as a flavoring agent, or in other industrial sectors. Hence, this corroborates the potential of the proposed methodology for the prospecting of molecules to be applied in the flavor industry.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 13