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The space of possible reaction pathways or conditions is too large to search in full, so identifying a globally optimal set of conditions must instead draw on mathematical methods to identify areas of the space that should be investigated. An intriguing contribution to this area of research is the recent development of the Experimental Design for Bayesian optimization (EDBO) optimizer [1]. Bayesian optimization works by building an approximation to the true function to be optimized based on a small set of simulations, and selecting the next point (or points) to be tested based on an acquisition function reflecting the value of different points within the input space. In this work, we evaluated the robustness of the EDBO optimizer under several changes to its specification. We investigated the effect on the performance of the optimizer of altering the acquisition function and batch size, applied the method to other existing reaction yield data sets, and considered its performance in the new problem domain of molecular power conversion efficiency in photovoltaic cells. Our results indicated that the EDBO optimizer broadly performs well under these changes; of particular note is the competitive performance of the computationally cheaper acquisition function Thompson Sampling when compared to the original Expected Improvement function, and some concerns around the method\u2019s performance for \u201cincomplete\u201d input domains.<\/jats:p>","DOI":"10.1186\/s13321-022-00641-4","type":"journal-article","created":{"date-parts":[[2022,9,1]],"date-time":"2022-09-01T10:04:50Z","timestamp":1662026690000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions"],"prefix":"10.1186","volume":"14","author":[{"given":"Rubaiyat Mohammad","family":"Khondaker","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stephen","family":"Gow","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Samantha","family":"Kanza","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeremy G","family":"Frey","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mahesan","family":"Niranjan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,9,1]]},"reference":[{"key":"641_CR1","doi-asserted-by":"crossref","unstructured":"Shields BJ, Stevens J, Li J, Parasram M, Damani F, Alvarado JIM, Janey JM, Adams RP, Doyle AG (2021) Bayesian reaction optimization as a tool for chemical synthesis. 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