Qiyuan Zhao

13PUBLICATIONS
11CO-AUTHORS
Process control and simulationStatistical mechanics in chemistryDeep learningSemi- and unsupervised learningComputational chemistry
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Publications (13)

|Oct 07, 2026
AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale.

|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

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Frequent Collaborators

11 joint publications

Brett M Savoie

2 joint publications

Dylan M Anstine

2 joint publications

Olexandr Isayev

2 joint publications

Chenru Duan