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Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

Version 2 posted 15 May 2019

1,758

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

Diego Volpatto, Lucas Oliveira, Sofia Bittencourt, Danilo Silva, Edson Manoel, Vinicius Girardi

Version 2 posted 20 July 2021

438

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Theoretical and Computational Chemistry

Working Paper

Actionable predictions of human pharmacokinetics at the drug design stage

Leonid Komissarov, Nenad Manevski, Katrin Groebke Zbinden, Torsten Schindler, Marinka Zitnik, Lisa Sach-Peltason

Version 1 posted 06 March 2024

494

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Theoretical and Computational Chemistry

Working Paper

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider, Raquel Rodríguez-Pérez

Version 1 posted 30 August 2024

269

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Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

724

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2

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Catalysis

Working Paper

Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Christopher Blais, Chao Xu, Richard West

Version 2 posted 17 July 2024

189

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Theoretical and Computational Chemistry

Working Paper

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen

Version 1 posted 08 September 2023

1,308

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1

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Theoretical and Computational Chemistry

Review

Bayesian mechanistic inference, statistical mechanics, and a new era for Monte Carlo

Daniel Zuckerman, August George

Version 1 posted 05 January 2024

352

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Catalysis

Working Paper

Robust Analysis of 4e− vs 6e− reduction of Nitrogen on metal surfaces and single atom alloys

Lydia Maria Tsiverioti, Lance Kavalsky, Venkatasubramanian Viswanathan

Version 1 posted 09 March 2022

254

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Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

487

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15 results in Uncertainty quantification in Keywords: Uncertainty quantification

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

Actionable predictions of human pharmacokinetics at the drug design stage

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Bayesian mechanistic inference, statistical mechanics, and a new era for Monte Carlo

Robust Analysis of 4e− vs 6e− reduction of Nitrogen on metal surfaces and single atom alloys

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

15 results in Keywords: Uncertainty quantification