Search

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

718

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

1,022

Downloads

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

511

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

796

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

247

Downloads

Organic Chemistry

Working Paper

Virtual Variables-Enabled Generation of Datasets for Prediction in Organic Synthesis: Digitalization of Small Molecules and Application to Functional Molecule Syntheses

Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA

Version 2 posted 21 September 2023

274

Downloads

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

149

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

369

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

308

Downloads

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

207

Downloads

Refine Search

10 results in Machine-learning in Keywords: Machine-learning

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

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

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

DECIMER - Hand-drawn molecule images dataset

Virtual Variables-Enabled Generation of Datasets for Prediction in Organic Synthesis: Digitalization of Small Molecules and Application to Functional Molecule Syntheses

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

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

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

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

10 results in Keywords: Machine-learning