Two-step machine learning enables optimized nanoparticle synthesis

查看全文 作　　者：Flore Mekki-[1]Berrada;Zekun [2]Ren;Tan [1]Huang;Wai Kuan [1]Wong;Fang [1]Zheng;Jiaxun [1]Xie;Isaac Parker Siyu [2]Tian;Senthilnath [3]Jayavelu;Zackaria [4]Mahfoud;Daniil [4]Bash;Kedar [4,5]Hippalgaonkar;Saif [1]Khan;Tonio [6]Buonassisi;Qianxiao [7,8]Li;Xiaonan [1]Wang

机构地区：[1]Department of Chemical and Biomolecular Engineering,National University of Singapore,Singapore,Singapore;[2]Singapore-MIT Alliance for Research and Technology SMART,Singapore,Singapore;[3]Institute for Infocomm Research,Agency for Science,Technology and Research(A*STAR),Singapore,Singapore;[4]Institute of Materials Research&Engineering,Singapore,Singapore;[5]Department of Materials Science and Engineering,Nanyang Technological University,Singapore,Singapore;[6]Massachusetts Institute of Technology,Cambridge,MA,USA;[7]Department of Mathematics,National University of Singapore,Singapore,Singapore;[8]Institute of High Performance Computing,Singapore,Singapore

出　　处：《npj Computational Materials》索引2021年第1期,共10页

基　　金：We would like to thank Swee Liang Wong,Lim Yee-Fun,Xu Yang,Jatin Kumar,Liu Xiali and Li Jiali for equipment support and helpful discussions.Support was provided by the Accelerated Materials Development for Manufacturing Program at A*STAR via the AME Programmatic Fund by the Agency for Science,Technology and Research under Grant no.A1898b0043,(F.M.B.,Z.R.,T.H.,W.K.W.,F.Z.,J.X.,S.J.,Z.M.,D.B.,K.H.,S.A.K.,Q.L.,and X.W.);Singapore’s National Research Foundation through the Singapore MIT Alliance for Research and Technology’s Low energy electronic systems(LEES)IRG(Z.R.,I.P.S.T.,and T.B.). 摘　　要：In materials science,the discovery of recipes that yield nanomaterials with defined optical properties is costly and time-consuming.In this study,we present a two-step framework for a machine learning-driven high-throughput microfluidic platform to rapidly produce silver nanoparticles with the desired absorbance spectrum.Combining a Gaussian process-based Bayesian optimization(BO)with a deep neural network(DNN),the algorithmic framework is able to converge towards the target spectrum after sampling 120 conditions.Once the dataset is large enough to train the DNN with sufficient accuracy in the region of the target spectrum,the DNN is used to predict the colour palette accessible with the reaction synthesis.While remaining interpretable by humans,the proposed framework efficiently optimizes the nanomaterial synthesis and can extract fundamental knowledge of the relationship between chemical composition and optical properties,such as the role of each reactant on the shape and amplitude of the absorbance spectrum. 关键词：SPECTRUM synthesis. SYNTHESIS

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Two-step machine learning enables optimized nanoparticle synthesis

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