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Organic Chemistry

Working Paper

Machine Learning-Guided Synthesis of Prospective Organic Molecular Materials: An Algorithm with Latent Variables for Understanding and Predicting Experimentally Unobservable Reactions

Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA

Version 8 posted 18 March 2025

1,208

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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

240

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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

165

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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

565

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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

758

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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

1,100

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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

696

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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

367

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Physical Chemistry

Working Paper

17O NMR spectroscopy reveals CO2 speciation and dynamics in hydroxide-based carbon capture materials.

Benjamin Rhodes, Lars Schaaf, Mary Zick, Suzi Pugh, Jordon Hilliard, Shivani Sharma, Casey Wade, Gabor Csanyi, Phillip Milner, Alex Forse

Version 1 posted 26 July 2024

783

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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

869

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Citations

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13 results in machine-learning in Keywords: machine-learning

Machine Learning-Guided Synthesis of Prospective Organic Molecular Materials: An Algorithm with Latent Variables for Understanding and Predicting Experimentally Unobservable Reactions

Autonomous Size-Targeting for Block Copolymer Nanoparticles

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

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

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

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

17O NMR spectroscopy reveals CO2 speciation and dynamics in hydroxide-based carbon capture materials.

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

13 results in Keywords: machine-learning