Search

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

543

Downloads

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

744

Downloads

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

1,072

Downloads

Catalysis

Working Paper

Exploration of Ethanol-to-Butadiene Catalysts by High-Throughput Experimentation and Machine Learning

Tejkiran Pindi Jayakumar, Sumanaspurthi Puvvadi Suresh Babu, Thanh Nhat Nguyen, Son Dinh Le, Toshiaki Taniike

Version 1 posted 16 May 2023

421

Downloads

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

844

Downloads

1

Citations

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

956

Downloads

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

757

Downloads

Theoretical and Computational Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Version 1 posted 13 April 2022

282

Downloads

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

595

Downloads

Inorganic Chemistry

Working Paper

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

Abdullahi Isse

Version 1 posted 07 June 2024

119

Downloads

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

Exploration of Ethanol-to-Butadiene Catalysts by High-Throughput Experimentation and Machine Learning

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

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

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

DECIMER - Hand-drawn molecule images dataset

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

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

13 results in Keywords: Machine-Learning