Artigo | Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization: A Case Study on Pebax Polymer

Dos autores Carlos A. Martins Jr, Daniela A. Damasceno, Keat Yung Hue, Caetano Rodrigues Miranda, Erich A. Müller e Rodrigo A. Vargas-Hernández. Destaque de capa no Journal of Chemical Theory and Computation, 2026, 22, 5, 2358-2368.