Search

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

512

Downloads

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

548

Downloads

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

460

Downloads

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

459

Downloads

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

1,769

Downloads

1

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

659

Downloads

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

760

Downloads

2

Citations

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

562

Downloads

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

274

Downloads

Catalysis

Working Paper

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

Bjarne Kreitz, Patrick Lott, Andrew J. Medford, Felix Studt, Olaf Deutschmann, C. Franklin Goldsmith

Version 1 posted 08 May 2023

271

Downloads

1

Citations

Refine Search

15 results in Uncertainty Quantification in Keywords: Uncertainty Quantification

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

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

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

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

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

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

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

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

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

15 results in Keywords: Uncertainty Quantification