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C

Chenru Duan

deep principle, inc.

29H-index
157Paper Count
3.1KCitation Count
Published Papers 46
Publication Date
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The rise of generative AI for metal-organic framework design and synthesis
errMatter
IF17.5
err2026-03-30
err0
errOAAI
errChenru Duan; Aditya Nandy; Shyam Chand Pal; Xin Yang; Wenhao Gao; Yuanqi Du; Hendrik Kraß; Yeonghun Kang; Varinia Bernales; Zuyang Ye; Tristan Pyle; Ray Yang; Zeqi Gu; Philippe Schwaller; Shengqian Ma; Shijing Sun; Alán Aspuru-Guzik; Seyed Mohamad Moosavi; Robert Wexler; Zhiling Zheng
errShare
errSave
Teaching machines to blend electrolyte cocktails
errNature Machine Intelligence
IF23.9
err2026-01-28
err0
PREAI
errChenru Duan; Haojun Jia; Qiyuan Zhao
errShare
errSave
A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
errScientific Data
IF6.9
err2025-12-04
err0
errOAAI
errTaoyong Cui; Yonghong Han; Haojun Jia; Chenru Duan; Qiyuan Zhao
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errSave
AlphaNet: scaling up local-frame-based neural network interatomic potentials
errnpj Computational Materials
IF11.9
err2025-11-17
err0
errOAAI
errBangchen Yin; Jiaao Wang; Weitao Du; Pengbo Wang; Penghua Ying; Haojun Jia; Zisheng Zhang; Yuanqi Du; Carla Gomes; Chenru Duan; Graeme Henkelman; Hai Xiao
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errSave
An actor–critic algorithm to maximize the power delivered from direct methanol fuel cells
errNature Energy
IF60.1
err2025-07-14
err0
PREAI
errHongbin Xu; Yang Jeong Park; Zhichu Ren; Daniel J. Zheng; Davide Menga; Haojun Jia; Chenru Duan; Guanzhou Zhu; Yuriy Román-Leshkov; Yang Shao-Horn; Ju Li
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errSave
Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models
errAdvanced Science
IF14.1
err2025-07-13
err0
errOAAI
errQiyuan Zhao; Yunhong Han; Duo Zhang; Jiaxu Wang; Peichen Zhong; Taoyong Cui; Bangchen Yin; Yirui Cao; Haojun Jia; Chenru Duan
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errSave
Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction
errJOURNAL OF CATALYSIS
IF6.5
err2025-06-14
err0
PREAI
errJia, Haojun; Duan, Chenru; Terrones, Gianmarco G.; Kevlishvili, Ilia
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errSave
Optimal transport for generating transition states in chemical reactions
errNATURE MACHINE INTELLIGENCE
IF23.9
err2025-04-23
err0
errOAAI
errDuan, Chenru; Liu, Guan-Horng; Du, Yuanqi; Chen, Tianrong; Zhao, Qiyuan; Jia, Haojun; Gomes, Carla P.; Theodorou, Evangelos A.; Kulik, Heather J.
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errSave
Machine learning-aided generative molecular design
errNATURE MACHINE INTELLIGENCE
IF23.9
err2024-06-18
err11
PREAI
errDu, Yuanqi; Jamasb, Arian R.; Guo, Jeff; Fu, Tianfan; Harris, Charles; Wang, Yingheng; Duan, Chenru; Lio, Pietro; Schwaller, Philippe; Blundell, Tom L.
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errSave
Machine Learning-Driven Discovery and Structure-Activity Relationship Analysis of Conductive Metal-Organic Frameworks
errCHEMISTRY OF MATERIALS
IF7
err2024-05-20
err4
PREAI
errLin, Jinglong; Zhang, Huibao; Asadi, Mojgan; Zhao, Kai; Yang, Luming; Fan, Yunlong; Zhu, Jintao; Liu, Qianyi; Sun, Lei; Xie, Wen Jun; Duan, Chenru; Mo, Fanyang; Dou, Jin-Hu
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errSave
Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
errACS CATALYSIS
IF13.1
err2024-02-13
err1
PREAI
errJia, Haojun; Duan, Chenru; Kevlishvili, Ilia; Nandy, Aditya; Liu, Mingjie; Kulik, Heather J.
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errSave
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-12-18
err14
errOAAI
errRasmussen, Maria H.; Duan, Chenru; Kulik, Heather J.; Jensen, Jan H.
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errSave
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2023-12-15
err12
PREAI
errDuan, Chenru; Du, Yuanqi; Jia, Haojun; Kulik, Heather J.
errShare
errSave
Data-Driven Fine Element Tuning of Halide Double Perovskite for Enhanced Photoluminescence
errADVANCED OPTICAL MATERIALS
IF7.2
err2023-10-05
err0
errOAAI
errWu, Lingjun; Chen, Zijian; Yuan, Zhongcheng; Wu, Bobin; Liu, Shaohui; Wang, Zixuan; Mailoa, Jonathan P.; Duan, Chenru; Huang, Hao; Hsieh, Chang-Yu; Yu, Xue-Feng; Zhao, Haitao
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errSave
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-07-11
err13
errOAAI
errVennelakanti, Vyshnavi; Taylor, Michael G.; Nandy, Aditya; Duan, Chenru; Kulik, Heather J.
errShare
errSave
A database of ultrastable MOFs reassembled from stable fragments with machine learning models
errMATTER
IF17.5
err2023-05-01
err26
errOAAI
errNandy, Aditya; Yue, Shuwen; Oh, Changhwan; Duan, Chenru; Terrones, Gianmarco G.; Chung, Yongchul G.; Kulik, Heather J.
errShare
errSave
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err12
errOAAI
errTerrones, Gianmarco G.; Duan, Chenru; Nandy, Aditya; Kulik, Heather J.
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errSave
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2022-12-22
err13
errOAAI
errDuan, Chenru; Nandy, Aditya; Meyer, Ralf; Arunachalam, Naveen; Kulik, Heather J.
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errSave
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-22
err8
PREAI
errCho, Yeongsu; Nandy, Aditya; Duan, Chenru; Kulik, Heather J.
errShare
errSave
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
errJACS AU
IF8.7
err2022-12-01
err7
errOAAI
errDuan, Chenru; Nandy, Aditya; Terrones, Gianmarco G.; Kastner, David W.; Kulik, Heather J.
errShare
errSave

Research Directions

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Co-authors
Cooperation Journals
李菊英 cover
李菊英 (Ju Li)
H-index: 147 · Papers: 1.3K
Y
Yang Shao‐Horn
H-index: 137 · Papers: 791
S
Shengqian Ma
H-index: 126 · Papers: 641
A
Alán Aspuru‐Guzik
H-index: 114 · Papers: 933
T
Tom L. Blundell
H-index: 112 · Papers: 736
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