GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

• Published in: Journal of cheminformatics Vol. 14; no. 1; pp. 7 - 29
• Main Authors: Freitas Gustavo, Michael, Verstraelen, Toon
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 16.02.2022; BioMed Central Ltd; Springer Nature B.V; BMC
• Subjects: 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
• ISSN: 1758-2946; 1758-2946
• DOI: 10.1186/s13321-022-00581-z

In this work we explore the properties which make many real-life global optimization problems extremely difficult to handle, and some of the common techniques used in literature to address them. We then introduce a general optimization management tool called GloMPO (Globally Managed Parallel Optimization) to help address some of the challenges faced by practitioners. GloMPO manages and shares information between traditional optimization algorithms run in parallel. We hope that GloMPO will be a flexible framework which allows for customization and hybridization of various optimization ideas, while also providing a substitute for human interventions and decisions which are a common feature of optimization processes of hard problems. GloMPO is shown to produce lower minima than traditional optimization approaches on global optimization test functions, the Lennard-Jones cluster problem, and ReaxFF reparameterizations. The novel feature of forced optimizer termination was shown to find better minima than normal optimization. GloMPO is also shown to provide qualitative benefits such a identifying degenerate minima, and providing a standardized interface and workflow manager.