Autonomous retrosynthesis of gold nanoparticles via spectral shape matching

Vaddi, Kiran; Chiang, Huat Thart; Pozzo, Lilo D.

doi:10.1039/D2DD00025C

Title: Autonomous retrosynthesis of gold nanoparticles via spectral shape matching

Journal Article · 07 August 2022 · Digital Discovery

DOI: https://doi.org/10.1039/D2DD00025C · OSTI ID:1873205

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Department of Chemical Engineering, University of Washington, Seattle, WA, USA
Department of Chemical Engineering, University of Washington, Seattle, WA, USA, Department of Material Science and Engineering, University of Washington, Seattle, WA, USA

A Riemannian metric for spectral data is introduced to efficiently compute shape matching distances for material retrosynthesis in high-throughput autonomous laboratories.

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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019288

OSTI ID:: 1873205

Journal Information:: Digital Discovery, Journal Name: Digital Discovery Journal Issue: 4 Vol. 1; ISSN DDIIAI; ISSN 2635-098X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (15)

Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning Tao, Huachen; Wu, Tianyi; Kheiri, Sina Advanced Functional Materials, Vol. 31, Issue 51 https://doi.org/10.1002/adfm.202106725	journal	September 2021
Functional and Shape Data Analysis Srivastava, Anuj; Klassen, Eric P. Springer Series in Statistics https://doi.org/10.1007/978-1-4939-4020-2	book	January 2016
On Bayesian Methods for Seeking the Extremum Močkus, J. Optimization Techniques IFIP Technical Conference https://doi.org/10.1007/978-3-662-38527-2_55	book	January 1975
Extinction coefficient of gold nanoparticles with different sizes and different capping ligands Liu, Xiong; Atwater, Mark; Wang, Jinhai Colloids and Surfaces B: Biointerfaces, Vol. 58, Issue 1 https://doi.org/10.1016/j.colsurfb.2006.08.005	journal	July 2007
Generative models for functional data using phase and amplitude separation Tucker, J. Derek; Wu, Wei; Srivastava, Anuj Computational Statistics & Data Analysis, Vol. 61 https://doi.org/10.1016/j.csda.2012.12.001	journal	May 2013
In Situ Determination of Colloidal Gold Concentrations with UV–Vis Spectroscopy: Limitations and Perspectives Hendel, Thomas; Wuithschick, Maria; Kettemann, Frieder Analytical Chemistry, Vol. 86, Issue 22 https://doi.org/10.1021/ac502053s	journal	October 2014
Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks Kim, Edward; Jensen, Zach; van Grootel, Alexander Journal of Chemical Information and Modeling, Vol. 60, Issue 3 https://doi.org/10.1021/acs.jcim.9b00995	journal	January 2020
Preparation and Growth Mechanism of Gold Nanorods (NRs) Using Seed-Mediated Growth Method Nikoobakht, Babak; El-Sayed, Mostafa A. Chemistry of Materials, Vol. 15, Issue 10 https://doi.org/10.1021/cm020732l	journal	May 2003
A nanomaterials discovery robot for the Darwinian evolution of shape programmable gold nanoparticles Salley, Daniel; Keenan, Graham; Grizou, Jonathan Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16501-4	journal	June 2020
Two-step machine learning enables optimized nanoparticle synthesis Mekki-Berrada, Flore; Ren, Zekun; Huang, Tan npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00520-w	journal	April 2021
Array programming with NumPy Harris, Charles R.; Millman, K. Jarrod; van der Walt, Stéfan J. Nature, Vol. 585, Issue 7825 https://doi.org/10.1038/s41586-020-2649-2	journal	September 2020
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
Matplotlib: A 2D Graphics Environment Hunter, John D. Computing in Science & Engineering, Vol. 9, Issue 3 https://doi.org/10.1109/MCSE.2007.55	journal	January 2007
Shape Analysis of Elastic Curves in Euclidean Spaces Srivastava, A.; Klassen, E.; Joshi, S. H. IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 33, Issue 7 https://doi.org/10.1109/TPAMI.2010.184	journal	July 2011
A robotic platform for flow synthesis of organic compounds informed by AI planning Coley, Connor W.; Thomas, Dale A.; Lummiss, Justin A. M. Science, Vol. 365, Issue 6453 https://doi.org/10.1126/science.aax1566	journal	August 2019

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