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| 1 | Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization显示文摘Accelerated searches,made possible by machine learning techniques,are of growing interest in materials discovery.A suitable case involves the solution processing of components that ultimately form thin films of solar cell materials known as hybrid organic–inorganic perovskites(HOIPs).The number of molecular species that combine in solution to form these films constitutes an overwhelmingly large“compositional”space(at times,exceeding 500,000 possible combinations).Selecting a HOIP with desirable characteristics involves choosing different cations,halides,and solvent blends from a diverse palette of options.An unguided search by experimental investigations or molecular simulations is prohibitively expensive.In this work,we propose a Bayesian optimization method that uses an application-specific kernel to overcome challenges where data is scarce,and in which the search space is given by binary variables indicating whether a constituent is present or not.We demonstrate that the proposed approach identifies HOIPs with the targeted maximum intermolecular binding energy between HOIP salt and solvent at considerably lower cost than previous state-of-the-art Bayesian optimization methodology and at a fraction of the time(less than 10%)needed to complete an exhaustive search.We find an optimal composition within 15±10 iterations in a HOIP compositional space containing 72 combinations,and within 31±9 iterations when considering mixed halides(240 combinations).Exhaustive quantum mechanical simulations of all possible combinations were used to validate the optimal prediction from a Bayesian optimization approach.This paper demonstrates the potential of the Bayesian optimization methodology reported here for new materials discovery. | Henry C.Herbol Weici Hu Peter Frazier Paulette Clancy Matthias Poloczek | 2018 | npj Computational Materials2018，，1： | 2 |
| 2 | ST-segment resolution as a simple too! for the assessment of successful primary coronary interven- tion at a microvascular level显示文摘 | Poloczek M Kala P Neugebauer P | 2004 | Lek2004，50，10： | 1 |
| 3 | Glycoprotein Ⅱb/Ⅲa platelet blockers in acute myocardial infarct treated with primary coronary angioplasty显示文摘 | Kala P Poloczek M Bocek O | 2002 | Vnitr Lek2002，48，8： | 1 |
| 4 | Relationship Between High Aortic Pulse Pressure and Extension of Coronary Atherosclerosis in Males显示文摘 | Parenica J Kala P Jarkovsky J Poloczek M Bocek O Jerábek P Neugebauer P Vytiska M Parenicová I Tomcíková D Goldbergová M Pávková Spinar J | 2011 | Physiological Research2011，，1： | 1 |
| 5 | Functional characterization of StaphylococcusepidermidisIcaB,a de-N-acetylase important for biofilm formation显示文摘 | Pokrovskaya V Poloczek J Little DJ | 2013 | Biochemistry2013，52，32： | 1 |
| 6 | ST-segment resolution as a simple tool for the assessment of successful primary coronary intervention at a microvascular level 显示文摘 | Poloczek M Kala P Neugebauer P | 2004 | Vnitr Lek2004，50，10： | 1 |
| 7 | Extraction Procedures for the Study of Phytotoxicityand Degradation Processes of Selected Triketonesin a Water Ecosystem 显示文摘 | BARCHANSKA H KOWALSKA A POLOCZEK B | 2014 | Environmental Science and Pollution Research2014，21，6： | 1 |
| 8 | ST-segment resolution as a simple tool for the assessment of successful primary coronary intervention at a microvascular level显示文摘 | Poloczek M Kala P Neugebauer P | 2004 | Vnitrni Lekarstvi2004，，10： | 1 |
| 9 | ST-segment resolution as a simple tool for the assessment of successful primary coronary intervention at a microvascular level显示文摘 | POLOCZEK M KALA P NEUGEBAUER P | 2004 | Vnitr Lek2004，50，10： | 1 |
| 10 | The structure- andmetal-dependent activity of Escherichia coli PgaB provides insightinto the partial de-N-acetylation of poly-p-1, 6-N-acetyl-D-glu-cosamine显示文摘 | Little DJ Poloczek J Whitney JC | 2012 | J Biol Chem2012，287，31： | 1 |
| 11 | STSegment resolution as a simple tool for the assessment of successful primary coronary intervention at a micro vascular level显示文摘 | Poloczek M Kala P Neugebauer P | 2004 | Vnitr Lek2004，50，10： | 1 |
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