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Samuel M Blau

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Chemical Science|February 28, 2022

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretrainingMingjian Wen, Samuel M Blau, Xiaowei Xie, et al.

Nano Letters|December 1, 2023

Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian OptimizationXiaojing Xia, Eric Sivonxay, Brett A Helms, et al.

Journal of Chemical Theory and Computation|June 25, 2026

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State FindingGuanchen Wu, Eric C-Y Yuan, Kareem Hegazy, et al.

Proceedings of the National Academy of Sciences of the United States of America|March 29, 2018

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transportSamuel M Blau, Doran I G Bennett, Christoph Kreisbeck, et al.

Journal of Computational Chemistry|July 12, 2020

Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theoryEvan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M Blau, et al.

ACS Applied Polymer Materials|January 15, 2026

Initial Stage of Nanoscale Imaging in Positive Tone Extreme UV Photoresists: The Influence of the Polymer SequenceFrances A Houle, William Hinsberg, Jacob R Milton, et al.

Chemical Science|June 24, 2021

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged moleculesMingjian Wen, Samuel M Blau, Evan Walter Clark Spotte-Smith, et al.

Journal of the American Chemical Society|August 11, 2021

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction NetworkXiaowei Xie, Evan Walter Clark Spotte-Smith, Mingjian Wen, et al.

Chemical Science|June 24, 2021

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formationSamuel M Blau, Hetal D Patel, Evan Walter Clark Spotte-Smith, et al.

Journal of Chemical Information and Modeling|December 4, 2023

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data SetAaron G Garrison, Javier Heras-Domingo, John R Kitchin, et al.

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Search research articles

Showing results (1-10 of 20) with videos related to

Sort By:

Pageof 2

Chemical Science|February 28, 2022

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretrainingMingjian Wen, Samuel M Blau, Xiaowei Xie, et al.

Nano Letters|December 1, 2023

Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian OptimizationXiaojing Xia, Eric Sivonxay, Brett A Helms, et al.

Journal of Chemical Theory and Computation|June 25, 2026

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State FindingGuanchen Wu, Eric C-Y Yuan, Kareem Hegazy, et al.

Proceedings of the National Academy of Sciences of the United States of America|March 29, 2018

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transportSamuel M Blau, Doran I G Bennett, Christoph Kreisbeck, et al.

Journal of Computational Chemistry|July 12, 2020

Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theoryEvan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M Blau, et al.

ACS Applied Polymer Materials|January 15, 2026

Initial Stage of Nanoscale Imaging in Positive Tone Extreme UV Photoresists: The Influence of the Polymer SequenceFrances A Houle, William Hinsberg, Jacob R Milton, et al.

Chemical Science|June 24, 2021

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged moleculesMingjian Wen, Samuel M Blau, Evan Walter Clark Spotte-Smith, et al.

Journal of the American Chemical Society|August 11, 2021

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction NetworkXiaowei Xie, Evan Walter Clark Spotte-Smith, Mingjian Wen, et al.

Chemical Science|June 24, 2021

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formationSamuel M Blau, Hetal D Patel, Evan Walter Clark Spotte-Smith, et al.

Journal of Chemical Information and Modeling|December 4, 2023

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data SetAaron G Garrison, Javier Heras-Domingo, John R Kitchin, et al.

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