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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 | High-Dose Infusional Gemcitabine Combined with Busulfan and Melphalan with Autologous Stem-Cell Transplantation in Patients with Refractory Lymphoid Malignancies显示文摘 | Yago Nieto Peter Thall Ben Valdez Borje Andersson Uday Popat Paolo Anderlini Elizabeth J. Shpall Roland Bassett Amin Alousi Chitra Hosing Partow Kebriaei Muzaffar Qazilbash Erin Frazier Alison Gulbis Christina Chancoco Qaiser Bashir Stefan Ciurea Issa Kho | 2012 | Biology of Blood and Marrow Transplantation2012，，11： | 1 |
| 3 | Signal transduction underlying the control of urinary bladder smooth muscle tone by muscarinic receptors and beta - adrenoceptors 显示文摘 | Frazier EP Peters SL Braverman AS Ruggieri Sr MR Michel MC | 2008 | Naunyn Schmiedebergs Arch Pharmacol2008，377，： | 1 |
| 4 | Improving pathways to adoption: Putting the right P’s in precision agriculture显示文摘 | David W. Lamb Paul Frazier Peter Adams | 2007 | Computers and Electronics in Agriculture2007，，1： | 1 |
| 5 | Understanding music consumption through a tribal lens显示文摘 | Peter Nuttall Sally Arnold Luke Carless Lily Crockford Katie Finnamore Richard Frazier Alicia Hill | 2010 | Journal of Retailing and Consumer Services2010，，2： | 1 |
| 6 | Signal transduction underlying the control of urinary bladder smooth muscle tone by muscarinic receptors and beta-adrenoceptors显示文摘 | Frazier EP Peters SL Braverman AS | | 0，，4： | 1 |
| 7 | Nature:研究首次证实帕金森病部分上是一种自身免疫疾病显示文摘帕金森病是一种神经退行性疾病。这种疾病的一种关键特征是受损的a-突触核蛋白(alpha-synuclein)在帕金森病患者体内的一种被称作多巴胺能神经元的脑细胞中堆积。在一项新的研究中,来自美国哥伦比亚大学医学中心和拉荷亚过敏症与免疫学研究所等研究机构的研究人员发现首个直接的证据证实自身免疫反应在帕金森病中发挥着作用。 | David Sulzer, Francesca Garretti, Ellen Kanter, Julian Agin-Liebes, Elizabeth Phillips, Simon Mallal David Sulzer, Roy N. Alcalay, Lucien Cote, Christopher Liong, Elizabeth Phillips, Simon Mallal David Sulzer Curtis McMurtrey, William H. Hildebrand Xiaobo Mao, Valina L. Dawson, Ted M. Dawson Xiaobo Mao, Valina L. Dawson, Ted M. Dawson Valina L. Dawson Valina L. Dawson, Ted M. Dawson Ted M. Dawson Carla Oseroff, John Pham, John Sidney, Myles B. Dillon, Chelsea Carpenter, Daniela Weiskopf, Bjoern Peters, April Frazier, Cecilia S. Lindestam Arlehamn, Alessandro Sette Elizabeth Phillips, Simon Mallal | 2017 | 现代生物医学进展2017，17，27： | 0 |
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