GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations - Freitas Gustavo, Michael; Verstraelen, Toon (Journal of cheminformatics, 2022)
Keywords: Algorithms; Black-box optimization; Chemistry; Chemistry and Materials Science; Computational Biology/Bioinformatics; Computer Applications in Chemistry; Documentation and Information in Chemistry; Global optimization; Hybridization; Minima; Optimization; Parallel computation; Python; ReaxFF; Reparameterization; Software; Theoretical and Computational Chemistry; Workflow; ReaxFF; Global optimization; Parallel computation; Reparameterization; Black-box optimization; Python