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Materials Chemistry

Working Paper

Screening and quantification of the encapsulation of dyes in supramolecular particles

Luis A. Prieto-Costas, Carla M. Quiñones-Jurgensen, Logan J. Milton, Jose M. Rivera

Version 1 posted 04 August 2021

183

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Theoretical and Computational Chemistry

Working Paper

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen

Version 3 posted 14 October 2020

1,935

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Energy

Working Paper

Deep Learning for the Automation of Particle Analysis in Catalyst Layers for Polymer Electrolyte Fuel Cells

André Colliard-Granero, Mariah Batool, Jasna Jankovic, Jenia Jitsev, Michael H. Eikerling, Kourosh Malek, Mohammad Javad Eslamibidgoli

Version 1 posted 30 September 2021

484

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Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

641

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1

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Theoretical and Computational Chemistry

Working Paper

Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity

Jeremy Feinstein, ganesh sivaraman, Kurt Picel, Brian Peters, Alvaro Vazquez-Mayagoitia, Arvind Ramanathan, Margaret MacDonell, Ian Foster, Eugene Yan

Version 1 posted 15 April 2021

545

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Theoretical and Computational Chemistry

Working Paper

Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2

Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova

Version 1 posted 30 December 2021

530

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Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

883

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Analytical Chemistry

Working Paper

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Hua Sang, Jiali Liu, Fang Zhou, Xiaofang Zhang, Jingwei Zhang, Yazhong Liu, Guangji Wang, Hui Ye

Version 1 posted 07 December 2020

294

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Theoretical and Computational Chemistry

Working Paper

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme Day, Andrew I. Cooper

Version 1 posted 16 May 2019

864

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Materials Science

Working Paper

Machine Learning of Optical Properties of Materials - Predicting Spectra from Images and Images from Spectra

Helge S. Stein, Dan Guevarra, Paul F Newhouse, Edwin Soedarmadji, John Gregoire

Version 1 posted 11 July 2018

985

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22 results in High throughput screening in Keywords: High throughput screening

Screening and quantification of the encapsulation of dyes in supramolecular particles

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

Deep Learning for the Automation of Particle Analysis in Catalyst Layers for Polymer Electrolyte Fuel Cells

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity

Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2

MEMES: Machine learning framework for Enhanced MolEcular Screening

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Machine Learning of Optical Properties of Materials - Predicting Spectra from Images and Images from Spectra

22 results in Keywords: High throughput screening