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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

1,764

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1

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Theoretical and Computational Chemistry

Working Paper

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Felix Brandt, Christoph Jacob

Version 2 posted 10 January 2022

503

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Theoretical and Computational Chemistry

Working Paper

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Michael Tynes, Michael G Taylor, Jan Janssen, Daniel J Burrill, Danny Perez, Ping Yang, Nicholas Lubbers

Version 2 posted 05 August 2024

519

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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

1,322

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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

435

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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

405

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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 3 posted 03 October 2024

300

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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

539

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Organic Chemistry

Working Paper

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

Version 2 posted 05 July 2021

452

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob

Version 2 posted 13 December 2019

656

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Refine Search

15 results in uncertainty quantification in Keywords: uncertainty quantification

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

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

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

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

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

Actionable predictions of human pharmacokinetics at the drug design stage

Uncertainty Quantification of Reactivity Scales

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

15 results in Keywords: uncertainty quantification