Chenru Duan
31PUBLICATIONS
24CO-AUTHORS
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Publications (31)
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|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
|Jul 03, 2025
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge and Reasoning Capability of Large Language Models.Jieyu Lu, Zhangde Song, Qiyuan Zhao
|Jan 04, 2024
A transferable recommender approach for selecting the best density functional approximations in chemical discovery.Chenru Duan, Aditya Nandy, Ralf Meyer
|Jan 04, 2024
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model.Chenru Duan, Yuanqi Du, Haojun Jia
|Dec 27, 2023
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes.Vyshnavi Vennelakanti, Irem B Kilic, Gianmarco G Terrones
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Frequent Collaborators
27 joint publications
Heather J Kulik
19 joint publications
Aditya Nandy
9 joint publications
Fang Liu
5 joint publications
Jon Paul Janet
4 joint publications
Michael G Taylor
3 joint publications
Gianmarco G Terrones
2 joint publications
Tzuhsiung Yang
2 joint publications
Qiyuan Zhao
2 joint publications
Isuru R Ariyarathna
2 joint publications
Naveen Arunachalam
