Qiyuan Zhao

12PUBLICATIONS
8CO-AUTHORS
Statistical mechanics in chemistryDeep learningProcess control and simulationSemi- and unsupervised learningComputational chemistry
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Publications (12)

|Dec 04, 2025
A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials.

Taoyong Cui, Yunhong Han, Haojun Jia

|Jul 13, 2025
Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models.

Qiyuan Zhao, Yunhong Han, Duo Zhang

|Jun 18, 2025
Graphically Defined Model Reactions Are Extensible, Accurate, and Systematically Improvable.

Qiyuan Zhao, Veerupaksh Singla, Hsuan-Hao Hsu

|Aug 02, 2024
Deductive machine learning models for product identification.

Tianfan Jin, Qiyuan Zhao, Andrew B Schofield

|Mar 22, 2024
Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability.

Sai Mahit Vadaddi, Qiyuan Zhao, Brett M Savoie

|Jan 13, 2024
Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks.

Qiyuan Zhao, Brett M Savoie

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Frequent Collaborators

10 joint publications

Brett M Savoie

2 joint publications

Chenru Duan

1 joint publications

Michael A Webb

1 joint publications

Yinan Xu