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Materials Chemistry

Working Paper

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

Marco Gibaldi, Anna Kapeliukha, Andrew White, Jun Luo, R. Alex Mayo, Jake Burner, Tom Woo

Version 1 posted 05 November 2024

229

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Elena De Vita, Niels Smits, Helma van den Hurk, Elizabeth M. Beck, Joanne Hewitt, Gemma Baillie, Emily Russell, Andrew Pannifer, Véronique Hamon, Angus Morrison, Stuart P. McElroy, Philip Jones, Natalia A. Ignatenko, Nikolas Gunkel, Aubry K. Miller

Version 1 posted 16 September 2019

898

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Theoretical and Computational Chemistry

Working Paper

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Ryther Anderson, Achay Biong, Diego Gómez-Gualdrón

Version 1 posted 27 September 2019

849

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

798

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1

Citations

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

1,004

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Catalysis

Working Paper

The Sensitivity of Cu for Electrochemical Carbon Dioxide Reduction to Hydrocarbons as Revealed by High Throughput Experiments

Yunchieh Lai, Ryan J. R. Jones, Yu Wang, Lan Zhou, Matthias Richter, John Gregoire

Version 1 posted 15 October 2019

564

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Analytical Chemistry

Working Paper

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Charles D. Griego, Karthikeyan Saravanan, John Keith

Version 1 posted 24 September 2018

896

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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

585

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Organic Chemistry

Working Paper

A Machine-learning-based Data Analysis Method for Cell-based Selection of DNA-encoded libraries (DELs)

Rui Hou, Chao Xie, Yuhan Gui, Gang Li, Xiaoyu Li

Version 1 posted 30 September 2022

1,048

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2

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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

588

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Refine Search

25 results in High Throughput Screening in Keywords: High Throughput Screening

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

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

The Sensitivity of Cu for Electrochemical Carbon Dioxide Reduction to Hydrocarbons as Revealed by High Throughput Experiments

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity

A Machine-learning-based Data Analysis Method for Cell-based Selection of DNA-encoded libraries (DELs)

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

25 results in Keywords: High Throughput Screening