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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

1,321

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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

189

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Organic Chemistry

Working Paper

Deep Reaction Network Exploration of Glucose Pyrolysis

Qiyuan Zhao, Brett Savoie

Version 1 posted 08 March 2023

311

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1

Citations

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

600

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2

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

190

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Theoretical and Computational Chemistry

Working Paper

Conformational Sampling for Transition State Searches on a Computational Budget

Qiyuan Zhao, Hsuan-Hao Hsu, Brett Savoie

Version 1 posted 10 December 2021

893

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1

Citations

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

660

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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

459

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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

736

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

Jieyu Lu, Zhangde Song, Qiyuan Zhao, Yuanqi Du, Yirui Cao, Haojun Jia, Chenru Duan

Version 1 posted 24 October 2024

113

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Refine Search

12 results in Qiyuan Zhao in Authors: Qiyuan Zhao

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

Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces

Deep Reaction Network Exploration of Glucose Pyrolysis

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Conformational Sampling for Transition State Searches on a Computational Budget

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

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Comprehensive exploration of graphically defined reaction spaces

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

12 results in Authors: Qiyuan Zhao