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Theoretical and Computational Chemistry

Working Paper

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields

bumjoon seo, Zih-Yu Lin, Qiyuan Zhao, Michael Webb, Brett Savoie

Version 1 posted 05 May 2021

617

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Theoretical and Computational Chemistry

Working Paper

Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces

Qiyuan Zhao, Brett Savoie

Version 1 posted 13 July 2022

156

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Organic Chemistry

Working Paper

Comprehensive exploration of graphically defined reaction spaces

Qiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, Lawal Ogunfowora, Sanjay Garimella, Olexandr Isayev, Brett Savoie

Version 1 posted 21 November 2022

680

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1

Citations

Physical Chemistry

Working Paper

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Qiyuan Zhao, Sanjay Garimella, Brett Savoie

Version 1 posted 18 October 2022

155

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Catalysis

Working Paper

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie

Version 1 posted 09 November 2021

417

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Physical Chemistry

Working Paper

Learning Stability Scores from Computationally Generated Kinetic Data

Veerupaksh Singla, Qiyuan Zhao, Brett Savoie

Version 1 posted 06 November 2023

129

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Analytical Chemistry

Working Paper

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

Tianfan Jin, Qiyuan Zhao, Andrew B Schofield, Brett Matthew Savoie

Version 1 posted 14 June 2023

472

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1

Citations

Organic Chemistry

Working Paper

Deep Reaction Network Exploration of Glucose Pyrolysis

Qiyuan Zhao, Brett Savoie

Version 1 posted 08 March 2023

235

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1

Citations

Physical Chemistry

Working Paper

Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

Sai Mahit Vadaddi, Qiyuan Zhao, Brett M Savoie

Version 1 posted 01 November 2023

234

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Theoretical and Computational Chemistry

Working Paper

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

Qiyuan Zhao, Brett Savoie

Version 1 posted 12 October 2020

1,105

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11 results in Qiyuan Zhao in Authors: Qiyuan Zhao

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields

Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces

Comprehensive exploration of graphically defined reaction spaces

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Learning Stability Scores from Computationally Generated Kinetic Data

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

Deep Reaction Network Exploration of Glucose Pyrolysis

Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

11 results in Authors: Qiyuan Zhao