CASTRO -- Efficient constrained sampling method for material and chemical experimental design

The exploration of multicomponent material composition space requires significant time and financial investments, necessitating efficient use of resources for statistically relevant compositions. This article introduces a novel methodology, implemented in the open-source CASTRO (ConstrAined Sequential laTin hypeRcube sampling methOd) software package, to overcome equality-mixture constraints and ensure comprehensive design space coverage. Our approach leverages Latin hypercube sampling (LHS) and LHS with multidimensional uniformity (LHSMDU) using a divide-and-conquer strategy to manage high-dimensional problems effectively. By incorporating previous experimental knowledge within a limited budget, our method strategically recommends a feasible number of experiments to explore the design space. We validate our methodology with two examples: a four-dimensional problem with near-uniform distributions and a nine-dimensional problem with additional mixture constraints, yielding specific component distributions. Our constrained sequential LHS or LHSMDU approach enables thorough design space exploration, proving robustness for experimental design. This research not only advances material science but also offers promising solutions for efficiency challenges in pharmaceuticals and chemicals. CASTRO and the case studies are available for free download on GitHub.
Comment: 35 pages, 11 figures, 2 tables