Simplest mechanism builder algorithm (simba): an automated microkinetic model discovery tool.

ABSTRACT: Microkinetic models are key for evaluating industrial processes' efficiency and chemicals' environmental impact. Manual construction of these models is difficult and time-consuming, prompting a shift to automated methods. This study introduces SiMBA (Simplest Mechanism Builder Algorithm), a novel approach for generating microkinetic models from kinetic data. SiMBA operates through four phases: mechanism generation, mechanism translation, parameter estimation, and model comparison. Our approach systematically proposes reaction mechanisms, using matrix representations and a parallelized backtracking algorithm to manage complexity. These mechanisms are then translated into microkinetic models represented by ordinary differential equations, and optimi/zed to fit available data. Models are comp

SUBMITTER: de Carvalho Servia MA 

PROVIDER: S-EPMC12919723 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature