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Title: High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery

Abstract

High throughput experimentation in heterogeneous catalysis provides an efficient solution to the generation of large datasets under reproducible conditions.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. College of Engineering and Computing, University of South Carolina, Columbia, USA
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1618140
Grant/Contract Number:  
AR0000931
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 22 Journal Issue: 20; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

McCullough, Katherine, Williams, Travis, Mingle, Kathleen, Jamshidi, Pooyan, and Lauterbach, Jochen. High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery. United Kingdom: N. p., 2020. Web. doi:10.1039/D0CP00972E.
McCullough, Katherine, Williams, Travis, Mingle, Kathleen, Jamshidi, Pooyan, & Lauterbach, Jochen. High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery. United Kingdom. doi:https://doi.org/10.1039/D0CP00972E
McCullough, Katherine, Williams, Travis, Mingle, Kathleen, Jamshidi, Pooyan, and Lauterbach, Jochen. Wed . "High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery". United Kingdom. doi:https://doi.org/10.1039/D0CP00972E.
@article{osti_1618140,
title = {High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery},
author = {McCullough, Katherine and Williams, Travis and Mingle, Kathleen and Jamshidi, Pooyan and Lauterbach, Jochen},
abstractNote = {High throughput experimentation in heterogeneous catalysis provides an efficient solution to the generation of large datasets under reproducible conditions.},
doi = {10.1039/D0CP00972E},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 20,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1039/D0CP00972E

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Works referenced in this record:

New Methods for the High-Throughput Screening of Enantioselective Catalysts and Biocatalysts
journal, April 2002


Parallel Analysis of the Reaction Products from Combinatorial Catalyst Libraries
journal, August 2001


Imaging Reflection IR Spectroscopy as a Tool to Achieve Higher Integration for High-Throughput Experimentation in Catalysis Research
journal, May 2004

  • Kubanek, Petr; Busch, Oliver; Thomson, Stuart
  • Journal of Combinatorial Chemistry, Vol. 6, Issue 3
  • DOI: 10.1021/cc049957e

Sequential piezoresponse force microscopy and the ‘small-data’ problem
journal, June 2018

  • Trivedi, Harsh; Shvartsman, Vladimir V.; Medeiros, Marco S. A.
  • npj Computational Materials, Vol. 4, Issue 1
  • DOI: 10.1038/s41524-018-0084-9

Catalyst discovery through megalibraries of nanomaterials
journal, December 2018

  • Kluender, Edward J.; Hedrick, James L.; Brown, Keith A.
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 1
  • DOI: 10.1073/pnas.1815358116

Machine-learning prediction of the d-band center for metals and bimetals
journal, January 2016

  • Takigawa, Ichigaku; Shimizu, Ken-ichi; Tsuda, Koji
  • RSC Advances, Vol. 6, Issue 58
  • DOI: 10.1039/C6RA04345C

Infrared Thermographic Screening of Combinatorial Libraries of Heterogeneous Catalysts
journal, January 1996

  • Moates, F. C.; Somani, M.; Annamalai, J.
  • Industrial & Engineering Chemistry Research, Vol. 35, Issue 12
  • DOI: 10.1021/ie960476k

Heterogeneous alkene epoxidation: past, present and future
journal, March 2005

  • Lambert, Richard M.; Williams, Federico J.; Cropley, Rachael L.
  • Journal of Molecular Catalysis A: Chemical, Vol. 228, Issue 1-2
  • DOI: 10.1016/j.molcata.2004.09.077

High-Throughput Testing of Heterogeneous Catalyst Libraries Using Array Microreactors and Mass Spectrometry
journal, September 1999


On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets
journal, September 2014

  • Kusne, Aaron Gilad; Gao, Tieren; Mehta, Apurva
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06367

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning
journal, January 2019


Machine learning for heterogeneous catalyst design and discovery
journal, May 2018

  • Goldsmith, Bryan R.; Esterhuizen, Jacques; Liu, Jin-Xun
  • AIChE Journal, Vol. 64, Issue 7
  • DOI: 10.1002/aic.16198

Spatially resolving infrared spectroscopy for parallelized characterization of acid sites of catalysts via pyridine sorption: Possibilities and limitations
journal, February 2004


Artificial neural networks: fundamentals, computing, design, and application
journal, December 2000


Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles
journal, June 2004


High-Throughput Experimentation and Catalyst Informatics for Oxidative Coupling of Methane
journal, December 2019

  • Nguyen, Thanh Nhat; Nhat, Thuy Tran Phuong; Takimoto, Ken
  • ACS Catalysis, Vol. 10, Issue 2
  • DOI: 10.1021/acscatal.9b04293

Combinatorial Screening of Heterogeneous Catalysts in Selective Oxidation of Naphthalene by Laser-Induced Fluorescence Imaging
journal, September 2001

  • Su, Hui; Hou, Yongjin; Houk, Robert S.
  • Analytical Chemistry, Vol. 73, Issue 18
  • DOI: 10.1021/ac015513i

Rapid screening of gaseous catalysts in methane activation using ICP-QQQ-MS
journal, January 2018

  • He, Qian; Wu, Jiajia; Zhang, Sichun
  • Journal of Analytical Atomic Spectrometry, Vol. 33, Issue 4
  • DOI: 10.1039/C7JA00345E

Machine learning in catalysis
journal, April 2018


The seven tools of causal inference, with reflections on machine learning
journal, February 2019

  • Pearl, Judea
  • Communications of the ACM, Vol. 62, Issue 3
  • DOI: 10.1145/3241036

A Multipurpose Parallelized 49-Channel Reactor for the Screening of Catalysts: Methane Oxidation as the Example Reaction
journal, March 2001

  • Hoffmann, Christian; Schmidt, Hans-W; Schüth, Ferdi
  • Journal of Catalysis, Vol. 198, Issue 2
  • DOI: 10.1006/jcat.2000.3134

Machine-Learning-Augmented Chemisorption Model for CO 2 Electroreduction Catalyst Screening
journal, August 2015

  • Ma, Xianfeng; Li, Zheng; Achenie, Luke E. K.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
  • DOI: 10.1021/acs.jpclett.5b01660

Recent advances in cataluminescence-based optical sensing systems
journal, January 2017

  • Wang, Si; Yuan, Zhiqin; Zhang, Lijuan
  • The Analyst, Vol. 142, Issue 9
  • DOI: 10.1039/C7AN00091J

Combinatorial and High-Throughput Materials Science
journal, August 2007

  • Maier, Wilhelm F.; Stöwe, Klaus; Sieg, Simone
  • Angewandte Chemie International Edition, Vol. 46, Issue 32
  • DOI: 10.1002/anie.200603675

Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials
journal, June 2013

  • Green, Martin L.; Takeuchi, Ichiro; Hattrick-Simpers, Jason R.
  • Journal of Applied Physics, Vol. 113, Issue 23
  • DOI: 10.1063/1.4803530

Opportunities for catalyst discovery and development: Integrating surface science and theory with high throughput methods
journal, June 2009

  • Dellamorte, Joseph C.; Barteau, Mark A.; Lauterbach, Jochen
  • Surface Science, Vol. 603, Issue 10-12
  • DOI: 10.1016/j.susc.2008.11.056

Nickel-Catalyzed Asymmetric Alkene Hydrogenation of α,β-Unsaturated Esters: High-Throughput Experimentation-Enabled Reaction Discovery, Optimization, and Mechanistic Elucidation
journal, March 2016

  • Shevlin, Michael; Friedfeld, Max R.; Sheng, Huaming
  • Journal of the American Chemical Society, Vol. 138, Issue 10
  • DOI: 10.1021/jacs.6b00519

Fourier-transform infrared imaging using a rapid-scan spectrometer
journal, January 1999

  • Snively, C. M.; Katzenberger, S.; Oskarsdottir, G.
  • Optics Letters, Vol. 24, Issue 24
  • DOI: 10.1364/OL.24.001841

Comparative study on the influence of second metals on Ag-loaded mesoporous SrTiO3 catalysts for ethylene oxide evolution
journal, June 2013

  • Chongterdtoonskul, Atiporn; Schwank, Johannes W.; Chavadej, Sumaeth
  • Journal of Molecular Catalysis A: Chemical, Vol. 372
  • DOI: 10.1016/j.molcata.2013.02.016

Kinetic modeling of propane aromatization reaction over HZSM-5 and GaHZSM-5
journal, February 1995

  • Lukyanov, Dmitri B.; Gnep, N. Suor; Guisnet, Michel R.
  • Industrial & Engineering Chemistry Research, Vol. 34, Issue 2
  • DOI: 10.1021/ie00041a012

Causes and Explanations: A Structural-Model Approach. Part I: Causes
journal, September 2005

  • Halpern, J. Y.
  • The British Journal for the Philosophy of Science, Vol. 56, Issue 4
  • DOI: 10.1093/bjps/axi147

The design and construction of a multichannel microreactor for catalyst evaluation
journal, January 1986


Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts
journal, May 2016

  • Walker, Eric; Ammal, Salai Cheettu; Terejanu, Gabriel A.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 19
  • DOI: 10.1021/acs.jpcc.6b01348

Application of a neural network to the analysis of catalytic reactions Analysis of NO decomposition over Cu/ZSM-5 zeolite
journal, November 1995


Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
journal, January 2018

  • Gómez-Bombarelli, Rafael; Wei, Jennifer N.; Duvenaud, David
  • ACS Central Science, Vol. 4, Issue 2
  • DOI: 10.1021/acscentsci.7b00572

The anatomy of a large-scale hypertextual Web search engine
journal, April 1998


Discovery of Multicomponent Heterogeneous Catalysts via Admixture Screening: PdBiTe Catalysts for Aerobic Oxidative Esterification of Primary Alcohols
journal, January 2017

  • Mannel, David S.; Ahmed, Maaz S.; Root, Thatcher W.
  • Journal of the American Chemical Society, Vol. 139, Issue 4
  • DOI: 10.1021/jacs.6b12722

Reactive oxygen on a Au/TiO2 supported catalyst
journal, May 2009


Highly selective CO methanation catalysts for the purification of hydrogen-rich gas mixtures
journal, October 2007


Catalysis of Gold Nanoparticles Deposited on Metal Oxides
journal, January 2002


Dipole effect on ethylene epoxidation: Influence of alkali metals and chlorine
journal, July 2018


High-throughput screening of solid-state catalyst libraries
journal, July 1998

  • Senkan, Selim M.
  • Nature, Vol. 394, Issue 6691
  • DOI: 10.1038/28575

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study
journal, January 2018


Virtual screening of materials using neuro-genetic approach: Concepts and implementation
journal, March 2009


Application of a genetic algorithm and a neural network for the discovery and optimization of new solid catalytic materials
journal, February 2004


Accelerating the discovery of materials for clean energy in the era of smart automation
journal, April 2018

  • Tabor, Daniel P.; Roch, Loïc M.; Saikin, Semion K.
  • Nature Reviews Materials, Vol. 3, Issue 5
  • DOI: 10.1038/s41578-018-0005-z

Origin of enhanced ethylene oxide selectivity by Cs-promoted silver catalyst
journal, November 2017


Rhenium promotion of Ag and Cu–Ag bimetallic catalysts for ethylene epoxidation
journal, February 2007


Human-level control through deep reinforcement learning
journal, February 2015

  • Mnih, Volodymyr; Kavukcuoglu, Koray; Silver, David
  • Nature, Vol. 518, Issue 7540
  • DOI: 10.1038/nature14236

An evolutionary approach in the combinatorial selection and optimization of catalytic materials
journal, August 2000


Combinatorial hydrothermal synthesis and characterisation of perovskites
journal, January 2006


Mechanism of Pd(OAc) 2 /DMSO-Catalyzed Aerobic Alcohol Oxidation:  Mass-Transfer-Limitation Effects and Catalyst Decomposition Pathways
journal, April 2006

  • Steinhoff, Bradley A.; Stahl, Shannon S.
  • Journal of the American Chemical Society, Vol. 128, Issue 13
  • DOI: 10.1021/ja057914b

Phoenics: A Bayesian Optimizer for Chemistry
journal, August 2018


Application of Artificial Neural Networks to Combinatorial Catalysis: Modeling and Predicting ODHE Catalysts
journal, November 2002


Modeling preferential CO oxidation over promoted Au/Al2O3 catalysts using decision trees and modular neural networks
journal, May 2013


Big Data of Materials Science: Critical Role of the Descriptor
journal, March 2015


Bayesian lasso regression
journal, September 2009


Palladium–silver bimetallic catalysts with improved activity and selectivity for ethylene epoxidation
journal, January 2011


Ethylene Epoxidation on a Au Nanoparticle versus a Au(111) Surface: A DFT Study
journal, January 2010

  • Chen, Hsin-Tsung; Chang, Jee-Gong; Ju, Shin-Pon
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 4
  • DOI: 10.1021/jz900469f

Machine Learning Based Approaches to Accelerate Energy Materials Discovery and Optimization
journal, December 2018


Combinatorial and conventional development of novel dehydrogenation catalysts
journal, October 2003


Metal catalyzed ethylene epoxidation: A comparative density functional theory study
journal, May 2011


Ethylene epoxidation over silver and copper–silver bimetallic catalysts: I. Kinetics and selectivity
journal, December 2005


Chemisorbed Oxygen on the Surface of Catalyst-Improved Cataluminescence Selectivity
journal, April 2016


Extracting Knowledge from Data through Catalysis Informatics
journal, June 2018


To address surface reaction network complexity using scaling relations machine learning and DFT calculations
journal, March 2017

  • Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14621

The detailed kinetics and mechanism of ethylene epoxidation on an oxidised Ag/α-Al2O3 catalyst
journal, November 2010


High-Throughput Synthesis and Characterization of Eu Doped Ba x Sr 2– x SiO 4 Thin Film Phosphors
journal, June 2018


Electrospray Ionization Tandem Mass Spectrometry in High-Throughput Screening of Homogeneous Catalysts
journal, June 2003


Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
journal, January 2018

  • Meyer, Benjamin; Sawatlon, Boodsarin; Heinen, Stefan
  • Chemical Science, Vol. 9, Issue 35
  • DOI: 10.1039/C8SC01949E

Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts
journal, September 2011

  • Zavyalova, Ulyana; Holena, Martin; Schlögl, Robert
  • ChemCatChem, Vol. 3, Issue 12
  • DOI: 10.1002/cctc.201100186

Role of Au + in Supporting and Activating Au 7 on TiO 2 ( 110 )
journal, September 2006


High throughput operando studies using Fourier transform infrared imaging and Raman spectroscopy
journal, July 2008

  • Li, Guosheng; Hu, Dehong; Xia, Guanguang
  • Review of Scientific Instruments, Vol. 79, Issue 7
  • DOI: 10.1063/1.2949389

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
journal, August 2015


High-throughput screening of bimetallic catalysts enabled by machine learning
journal, January 2017

  • Li, Zheng; Wang, Siwen; Chin, Wei Shan
  • Journal of Materials Chemistry A, Vol. 5, Issue 46
  • DOI: 10.1039/C7TA01812F

Development of a low temperature light paraffin isomerization catalysts with improved resistance to water and sulphur by combinatorial methods
journal, January 2003


High-Throughput Screening of Nanoparticle Catalysts Made by Flame Spray Pyrolysis as Hydrocarbon/NO Oxidation Catalysts
journal, July 2009

  • Weidenhof, B.; Reiser, M.; Stöwe, K.
  • Journal of the American Chemical Society, Vol. 131, Issue 26
  • DOI: 10.1021/ja809134s

Chemiluminescence during the catalysis of carbon monoxide oxidation on a thoria surface
journal, November 1976


Artificial neural network aided design of catalyst for propane ammoxidation
journal, November 1997


Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design
journal, February 2019

  • Lookman, Turab; Balachandran, Prasanna V.; Xue, Dezhen
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0153-8

High-Throughput Synthesis of Mixed-Metal Electrocatalysts for CO 2 Reduction
journal, February 2017

  • He, Jingfu; Dettelbach, Kevan E.; Salvatore, Danielle A.
  • Angewandte Chemie International Edition, Vol. 56, Issue 22
  • DOI: 10.1002/anie.201612038

High-Throughput Screening Using Fourier-Transform Infrared Imaging
journal, June 2015

  • Sasmaz, Erdem; Mingle, Kathleen; Lauterbach, Jochen
  • Engineering, Vol. 1, Issue 2
  • DOI: 10.15302/J-ENG-2015040

A meta-analysis of catalytic literature data reveals property-performance correlations for the OCM reaction
journal, January 2019

  • Schmack, Roman; Friedrich, Alexandra; Kondratenko, Evgenii V.
  • Nature Communications, Vol. 10, Issue 1
  • DOI: 10.1038/s41467-019-08325-8

Effects of Tin on Product Distribution and Catalyst Stability in Hydrodechlorination of CCl 4 over Pt-Sn/γ-Al 2 O 3
journal, March 2007

  • Bae, Jong Wook; Jang, Eun Joo; Lee, Byoung In
  • Industrial & Engineering Chemistry Research, Vol. 46, Issue 6
  • DOI: 10.1021/ie061334l

High-throughput synthesis and catalytic properties of a molecular sieve with 18- and 10-member rings
journal, October 2006

  • Corma, Avelino; Díaz-Cabañas, María J.; Jordá, José Luis
  • Nature, Vol. 443, Issue 7113
  • DOI: 10.1038/nature05238

Mechanistic Characterization of Aerobic Alcohol Oxidation Catalyzed by Pd(OAc) 2 /Pyridine Including Identification of the Catalyst Resting State and the Origin of Nonlinear [Catalyst] Dependence
journal, September 2004

  • Steinhoff, Bradley A.; Guzei, Ilia A.; Stahl, Shannon S.
  • Journal of the American Chemical Society, Vol. 126, Issue 36
  • DOI: 10.1021/ja049962m

The Power of High-Throughput Experimentation in Homogeneous Catalysis Research for Fine Chemicals
journal, March 2003

  • Vries, Johannes G. de; Vries, André H. M. de
  • European Journal of Organic Chemistry, Vol. 2003, Issue 5
  • DOI: 10.1002/ejoc.200390122

The particle size dependence of CO oxidation on model planar titania supported gold catalysts measured by parallel thermographic imaging
journal, January 2019


A flexible transfer learning framework for Bayesian optimization with convergence guarantee
journal, January 2019


Unveiling Hidden Catalysts for the Oxidative Coupling of Methane based on Combining Machine Learning with Literature Data
journal, May 2018

  • Takahashi, Keisuke; Miyazato, Itsuki; Nishimura, Shun
  • ChemCatChem, Vol. 10, Issue 15
  • DOI: 10.1002/cctc.201800310

In situ immune response and mechanisms of cell damage in central nervous system of fatal cases microcephaly by Zika virus
journal, January 2018

  • Azevedo, Raimunda S. S.; de Sousa, Jorge R.; Araujo, Marialva T. F.
  • Scientific Reports, Vol. 8, Issue 1
  • DOI: 10.1038/s41598-017-17765-5

Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning
journal, November 2018

  • Chowdhury, Asif J.; Yang, Wenqiang; Walker, Eric
  • The Journal of Physical Chemistry C, Vol. 122, Issue 49
  • DOI: 10.1021/acs.jpcc.8b09284

Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO 2 to C 1 Hydrocarbons
journal, October 2016


Artificial neural network-aided design of a multi-component catalyst for methane oxidative coupling
journal, October 2001


Feedforward neural networks in catalysis
journal, June 2003


Early Years of High-Throughput Experimentation and Combinatorial Approaches in Catalysis and Materials Science
journal, April 2019


High-Throughput Screening of Selectivity of Melt Polymerization Catalysts Using Fluorescence Spectroscopy and Two-Wavelength Fluorescence Imaging
journal, September 2003

  • Potyrailo, Radislav A.; Lemmon, John P.; Leib, Terry K.
  • Analytical Chemistry, Vol. 75, Issue 17
  • DOI: 10.1021/ac034296d

Visualizing Scientists’ Cognitive Representation of Materials Data through the Application of Ontology
journal, November 2019


Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments
journal, April 2018


Coevolutionary Free Lunches
journal, December 2005

  • Wolpert, D. H.; Macready, W. G.
  • IEEE Transactions on Evolutionary Computation, Vol. 9, Issue 6
  • DOI: 10.1109/TEVC.2005.856205

Principal Component Analysis of Catalytic Functions in the Composition Space of Heterogeneous Catalysts
journal, April 2007

  • Sieg, Simone C.; Suh, Changwon; Schmidt, Timm
  • QSAR & Combinatorial Science, Vol. 26, Issue 4
  • DOI: 10.1002/qsar.200620074

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
journal, January 2017

  • Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric
  • Scientific Data, Vol. 4, Issue 1
  • DOI: 10.1038/sdata.2016.134

Effect of Preparation Conditions on Ag Catalysts for Ethylene Epoxidation
journal, December 2009

  • Dellamorte, Joseph C.; Lauterbach, Jochen; Barteau, Mark A.
  • Topics in Catalysis, Vol. 53, Issue 1-2
  • DOI: 10.1007/s11244-009-9440-9

Enabling Catalyst Discovery through Machine Learning and High-Throughput Experimentation
journal, November 2019


Catalytic activity of ethylene oxidation over Au, Ag and Au–Ag catalysts: Support effect
journal, January 2007

  • Rojluechai, Siriphong; Chavadej, Sumaeth; Schwank, Johannes W.
  • Catalysis Communications, Vol. 8, Issue 1
  • DOI: 10.1016/j.catcom.2006.05.029

High-throughput polymer screening in microreactors: boosting the Passerini three component reaction
journal, January 2017

  • Haven, Joris J.; Baeten, Evelien; Claes, Jonathan
  • Polymer Chemistry, Vol. 8, Issue 19
  • DOI: 10.1039/C7PY00360A

Toward artificial intelligence in catalysis
journal, September 2018


Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO 2 Reduction
journal, August 2017


XPS, TPD and TPR studies of Cs–O complexes on silver: their role in ethylene epoxidation
journal, September 2000

  • Podgornov, E. A.; Prosvirin, I. P.; Bukhtiyarov, V. I.
  • Journal of Molecular Catalysis A: Chemical, Vol. 158, Issue 1
  • DOI: 10.1016/S1381-1169(00)00101-1

Titania-morphology-dependent dual-perimeter-sites catalysis by Au/TiO2 catalysts in low-temperature CO oxidation
journal, December 2018


Low-Temperature Oxidation of CO over Gold Supported on TiO2, α-Fe2O3, and Co3O4
journal, November 1993


Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness
journal, January 2017


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Using Artificial Neural Networks to Boost High-throughput Discovery in Heterogeneous Catalysis
journal, November 2004

  • Baumes, L.; Farrusseng, D.; Lengliz, M.
  • QSAR & Combinatorial Science, Vol. 23, Issue 9
  • DOI: 10.1002/qsar.200430900

Soft Computing Techniques Applied to Combinatorial Catalysis: A New Approach for the Discovery and Optimization of Catalytic Materials
journal, January 2007

  • Serra, Jose M.; Corma, Avelino; Valero, Soledad
  • QSAR & Combinatorial Science, Vol. 26, Issue 1
  • DOI: 10.1002/qsar.200420051

Ligand libraries for high throughput screening of homogeneous catalysts
journal, January 2018

  • Renom-Carrasco, Marc; Lefort, Laurent
  • Chemical Society Reviews, Vol. 47, Issue 13
  • DOI: 10.1039/C7CS00844A

Neural network ensembles
journal, January 1990

  • Hansen, L. K.; Salamon, P.
  • IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 12, Issue 10
  • DOI: 10.1109/34.58871

Infrared Thermography as a High-Throughput Tool in Catalysis Research
journal, April 2012

  • Loskyll, Jonas; Stoewe, Klaus; Maier, Wilhelm F.
  • ACS Combinatorial Science, Vol. 14, Issue 5
  • DOI: 10.1021/co200168s

High-Throughput Screening of Heterogeneous Catalysts by Laser-Induced Fluorescence Imaging
journal, August 2000

  • Su, Hui; Yeung, Edward S.
  • Journal of the American Chemical Society, Vol. 122, Issue 30
  • DOI: 10.1021/ja001429t

No free lunch theorems for optimization
journal, April 1997

  • Wolpert, D. H.; Macready, W. G.
  • IEEE Transactions on Evolutionary Computation, Vol. 1, Issue 1
  • DOI: 10.1109/4235.585893

Characterization of K-Promoted Ru Catalysts for Ammonia Decomposition Discovered Using High-Throughput Experimentation
journal, June 2008


Clinically applicable deep learning for diagnosis and referral in retinal disease
journal, August 2018

  • De Fauw, Jeffrey; Ledsam, Joseph R.; Romera-Paredes, Bernardino
  • Nature Medicine, Vol. 24, Issue 9
  • DOI: 10.1038/s41591-018-0107-6

Combinatorial Nano–Bio Interfaces
journal, May 2018


Solving Materials’ Small Data Problem with Dynamic Experimental Databases
journal, June 2018

  • McBride, Michael; Persson, Nils; Reichmanis, Elsa
  • Processes, Vol. 6, Issue 7
  • DOI: 10.3390/pr6070079

Information-Theoretic Regret Bounds for Gaussian Process Optimization in the Bandit Setting
journal, May 2012

  • Srinivas, Niranjan; Krause, Andreas; Kakade, Sham M.
  • IEEE Transactions on Information Theory, Vol. 58, Issue 5
  • DOI: 10.1109/TIT.2011.2182033

Estimation of catalytic performance by neural network — product distribution in oxidative dehydrogenation of ethylbenzene
journal, July 1994


Machine-learning-assisted materials discovery using failed experiments
journal, May 2016

  • Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F.
  • Nature, Vol. 533, Issue 7601
  • DOI: 10.1038/nature17439

Practical High-Throughput Experimentation for Chemists
journal, May 2017


Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
journal, September 2018


A general-purpose machine learning framework for predicting properties of inorganic materials
journal, August 2016


High-Throughput Continuous Flow Synthesis of Nickel Nanoparticles for the Catalytic Hydrodeoxygenation of Guaiacol
journal, November 2016


Causality
book, January 2009


Random Forests
journal, January 2001


High-Throughput Phase-Field Design of High-Energy-Density Polymer Nanocomposites
journal, November 2017

  • Shen, Zhong-Hui; Wang, Jian-Jun; Lin, Yuanhua
  • Advanced Materials, Vol. 30, Issue 2
  • DOI: 10.1002/adma.201704380

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