CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Abstract Chemical reaction optimization (RO) is an iterative process that results in large, high-dimensional datasets. Current tools allow for only limited analysis and understanding of parameter spaces, making it hard for scientists to review or follow changes throughout the process. With the recen...

Descrición completa

Detalles Bibliográficos

Principais autores:	Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit
Formato:	Artigo
Idioma:	Inglês
Publicado:	BMC 2024-05-01
Series:	Journal of Cheminformatics
Assuntos:	Reaction optimization Explainable AI Artificial intelligence Bayesian optimization Interpretable
Acceso en liña:	https://doi.org/10.1186/s13321-024-00840-1
Tags:	Engadir etiqueta Sen Etiquetas, Sexa o primeiro en etiquetar este rexistro!