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ArticlesPeer ReviewedFull Text
Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery
Author / Creator:Singh, Arunima K. ; Montoya, Joseph H. ; Gregoire, John M. ; Persson, Kristin A.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2019-01, Vol.10 (1), p.443-9, Article 443
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Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings
Author / Creator:Kong, Shufeng ; Ricci, Francesco ; Guevarra, Dan ; Neaton, Jeffrey B. ; Gomes, Carla P. ; Gregoire, John M.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2022-02, Vol.13 (1), p.949-12, Article 949
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High-throughput, combinatorial synthesis of multimetallic nanoclusters
Author / Creator:Yao, Yonggang ; Huang, Zhennan ; Li, Tangyuan ; Wang, Hang ; Liu, Yifan ; Stein, Helge S. ; Mao, Yimin ; Gao, Jinlong ; Jiao, Miaolun ; Dong, Qi ; Dai, Jiaqi ; Xie, Pengfei ; Xie, Hua ; Lacey, Steven D. ; Takeuchi, Ichiro ; Gregoire, John M. ; Jiang, Rongzhong ; Wang, Chao ; Taylor, Andre D. ; Shahbazian-Yassar, Reza ; Hu, Liangbing
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2020-03, Vol.117 (12), p.6316-6322
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Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
Author / Creator:Yan, Qimin ; Yu, Jie ; Suram, Santosh K. ; Zhou, Lan ; Shinde, Aniketa ; Newhouse, Paul F. ; Chen, Wei ; Li, Guo ; Persson, Kristin A. ; Gregoire, John M. ; Neaton, Jeffrey B.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2017-03, Vol.114 (12), p.3040-3043
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Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces
Author / Creator:Li, Hao ; Kelly, Sara ; Guevarra, Dan ; Wang, Zhenbin ; Wang, Yu ; Haber, Joel A. ; Anand, Megha ; Gunasooriya, G. T. Kasun Kalhara ; Abraham, Christina Susan ; Vijay, Sudarshan ; Gregoire, John M. ; Nørskov, Jens K.
Publisher:London: Nature Publishing Group UK
Journal title:Nature catalysis, 2021-06, Vol.4 (6), p.463-468
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Discovery of complex oxides via automated experiments and data science
Author / Creator:Yang, Lusann ; Haber, Joel A. ; Armstrong, Zan ; Yang, Samuel J. ; Kan, Kevin ; Zhou, Lan ; Richter, Matthias H. ; Roat, Christopher ; Wagner, Nicholas ; Coram, Marc ; Berndl, Marc ; Riley, Patrick ; Gregoire, John M.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2021-09, Vol.118 (37), p.1-10
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Analyzing machine learning models to accelerate generation of fundamental materials insights
Author / Creator:Umehara Mitsutaro ; Stein, Helge S ; Guevarra, Dan ; Newhouse, Paul F ; Boyd, David A ; Gregoire, John M
Publisher:London: Nature Publishing Group
Journal title:npj computational materials, 2019-03, Vol.5 (1)
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ArticlesPeer ReviewedFull Text
The Materials Provenance Store
Author / Creator:Statt, Michael J ; Rohr, Brian A ; Guevarra, Dan ; Suram, Santosh K ; Morrell, Thomas E ; Gregoire, John M
Publisher:London: Nature Publishing Group
Journal title:Scientific data, 2023-04, Vol.10 (1), p.184
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Multi-component background learning automates signal detection for spectroscopic data
Author / Creator:Ament, Sebastian E ; Stein, Helge S ; Guevarra, Dan ; Zhou, Lan ; Haber, Joel A ; Boyd, David A ; Umehara, Mitsutaro ; Gregoire, John M ; Gomes, Carla P
Publisher:London: Nature Publishing Group
Journal title:npj computational materials, 2019-07, Vol.5, p.1-7
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ArticlesPeer ReviewedFull Text
Robust and synthesizable photocatalysts for CO 2 reduction: a data-driven materials discovery
Author / Creator:Singh, Arunima K ; Montoya, Joseph H ; Gregoire, John M ; Persson, Kristin A
Publisher:England
Journal title:Nature communications, 2019-12, Vol.10 (1), p.443
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Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes
Author / Creator:Guevarra, Dan ; Zhou, Lan ; Richter, Matthias H ; Shinde Aniketa ; Chen, Di ; Gomes, Carla P ; Gregoire, John M
Publisher:London: Nature Publishing Group
Journal title:npj computational materials, 2022-04, Vol.8 (1)
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Artificial intelligence for materials discovery
Author / Creator:Gomes, Carla P. ; Selman, Bart ; Gregoire, John M.
Publisher:New York, USA: Cambridge University Press
Journal title:MRS bulletin, 2019-07, Vol.44 (7), p.538-544
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Combinatorial synthesis for AI-driven materials discovery
Author / Creator:Gregoire, John M. ; Zhou, Lan ; Haber, Joel A.
Publisher:London: Nature Publishing Group
Journal title:Nature Synthesis, 2023-06, Vol.2 (6), p.493-504
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High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes
Author / Creator:Zhou, Lan ; Guevarra, Dan ; Gregoire, John M
Publisher:Bristol: IOP Publishing
Journal title:JPhys Energy, 2022-10, Vol.4 (4), p.44001
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Automating crystal-structure phase mapping by combining deep learning with constraint reasoning
Author / Creator:Chen, Di ; Bai, Yiwei ; Ament, Sebastian ; Zhao, Wenting ; Guevarra, Dan ; Zhou, Lan ; Selman, Bart ; van Dover, R. Bruce ; Gregoire, John M. ; Gomes, Carla P.
Publisher:London: Nature Publishing Group UK
Journal title:Nature machine intelligence, 2021-09, Vol.3 (9), p.812-822
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Tracking materials science data lineage to manage millions of materials experiments and analyses
Author / Creator:Soedarmadji, Edwin ; Stein, Helge S ; Suram, Santosh K ; Guevarra, Dan ; Gregoire, John M
Publisher:London: Nature Publishing Group
Journal title:npj computational materials, 2019-07, Vol.5, p.1-9
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Computational sustainability meets materials science
Author / Creator:Gomes, Carla P. ; Fink, Daniel ; van Dover, R. Bruce ; Gregoire, John M.
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Materials, 2021-08, Vol.6 (8), p.645-647
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Identification of optimal solar fuel electrocatalysts via high throughput in situ optical measurements
Author / Creator:Shinde, Aniketa ; Guevarra, Dan ; Haber, Joel A. ; Jin, Jian ; Gregoire, John M.
Publisher:New York, USA: Cambridge University Press
Journal title:Journal of materials research, 2015-02, Vol.30 (3), p.442-450
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Phase‐Mapper: Accelerating Materials Discovery with AI
Author / Creator:Bai, Junwen ; Xue, Yexiang ; Bjorck, Johan ; Bras, Ronan Le ; Rappazzo, Brendan ; Bernstein, Richard ; Suram, Santosh K. ; Dover, R. Bruce ; Gregoire, John M. ; Gomes, Carla P.
Publisher:La Canada: American Association for Artificial Intelligence
Journal title:The AI magazine, 2018-03, Vol.39 (1), p.15-26
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CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures
Author / Creator:Gomes, Carla P. ; Bai, Junwen ; Xue, Yexiang ; Björck, Johan ; Rappazzo, Brendan ; Ament, Sebastian ; Bernstein, Richard ; Kong, Shufeng ; Suram, Santosh K. ; van Dover, R. Bruce ; Gregoire, John M.
Publisher:New York, USA: Cambridge University Press
Journal title:MRS communications, 2019-06, Vol.9 (2), p.600-608
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Showing 1 to 20 of 38 results

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Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

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Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings

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High-throughput, combinatorial synthesis of multimetallic nanoclusters

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Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

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Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces

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Discovery of complex oxides via automated experiments and data science

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Analyzing machine learning models to accelerate generation of fundamental materials insights

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The Materials Provenance Store

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Multi-component background learning automates signal detection for spectroscopic data

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Robust and synthesizable photocatalysts for CO 2 reduction: a data-driven materials discovery

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Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes

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Artificial intelligence for materials discovery

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Combinatorial synthesis for AI-driven materials discovery

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High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes

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Automating crystal-structure phase mapping by combining deep learning with constraint reasoning

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Tracking materials science data lineage to manage millions of materials experiments and analyses

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Computational sustainability meets materials science

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Identification of optimal solar fuel electrocatalysts via high throughput in situ optical measurements

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Phase‐Mapper: Accelerating Materials Discovery with AI

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CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures

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