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Catalysis

Working Paper

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Guokui Zheng, Ziqi Tian, Xingwang Zhang, Liang Chen, Xu Qian, YanLe Li

Version 1 posted 12 January 2021

537

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Inorganic Chemistry

Working Paper

Targeting Productive Composition Space Through Machine-Learning Directed Inorganic Synthesis

Sogol Lotfi, Ziyan Zhang, Gayatri Viswanathan, Kaitlyn Fortenberry, Aria Mansouri Tehrani, Jakoah Brgoch

Version 2 posted 07 February 2020

738

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Theoretical and Computational Chemistry

Working Paper

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 21 May 2019

1,058

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Catalysis

Working Paper

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Pushkar Ghanekar, Siddharth Deshpande, Jeffrey Greeley

Version 1 posted 23 August 2021

831

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

Kiho Matsubara, Kei Takahashi, Takeshi Matsuda, Yuji Ueki, Noriaki Seko, RYOHEI KAKUCHI

Version 3 posted 28 August 2023

543

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Organic Chemistry

Working Paper

Powerful and Reliable Prediction using Latent Variables of Experimentally Unobservable Reactions in Organic Synthesis

Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA

Version 7 posted 16 October 2024

879

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Inorganic Chemistry

Working Paper

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

Abdullahi Isse

Version 1 posted 07 June 2024

104

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Polymer Science

Working Paper

Autonomous Size-Targeting for Block Copolymer Nanoparticles

Oliver Weismantel, Lakshani Weerarathna, Tanja Junkers

Version 1 posted 18 June 2024

162

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Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version 1 posted 17 October 2023

284

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Materials Chemistry

Working Paper

Unified roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and their Impact on Particle Size and Morphology

Juan A Allegretto, Diego Onna, Laura Acion, Sara A Bilmes, Omar Azzaroni, Matías Rafti

Version 1 posted 19 July 2023

314

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1

Citations

Refine Search

13 results in Machine-learning in Keywords: Machine-learning

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Targeting Productive Composition Space Through Machine-Learning Directed Inorganic Synthesis

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

Powerful and Reliable Prediction using Latent Variables of Experimentally Unobservable Reactions in Organic Synthesis

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

Autonomous Size-Targeting for Block Copolymer Nanoparticles

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Unified roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and their Impact on Particle Size and Morphology

13 results in Keywords: Machine-learning