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Total (up to Aug. 2023): 42 published, 3 submitted, 21 first-authored. Google scholar page (link)

Selected Publications

10. C. Duan, A. Nandy, G. Terrones, D. W. Kastner, H. J. Kulik, “Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores”, JACS Au, 3, 2, 391–401(2023), Front Cover. (link)

9. C. Duan, A. Nandy, R. Meyer, N. Arunachalam, and H. J. Kulik, “A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery", Nat. Comput. Sci., 3, 1, 38-47 (2023) (link)

8. A. Nandy, C. Duan, and H. J. Kulik, “Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks”, J. Am. Chem. Soc., 143, 42, 17535–17547 (2021) (link)

7. C. Duan, S. Chen, M. G. Taylor, F. Liu, and H. J. Kulik, “Machine Learning to Tame Divergent Density Functional Approximations: A New Path to Consensus Materials Design Principles”, Chem. Sci, 12, 39, 13021-13036 (2021) (link)

6.  A. Nandy†, C. Duan†, M. G. Taylor, F. Liu, A. H. Steeves, and H. J. Kulik, “Computational Discovery of Transition-Metal Complexes: From High-throughput Screening to Machine Learning”, Chem. Rev. 121, 16, 9927–10000 (2021) (link)

5. C. Duan, F. Liu, A. Nandy, H. J. Kulik, “Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost”, J. Phys. Chem. Lett. 11, 16, 6640–6648 (2020) (link)

4. J. P. Janet, C. Duan, T. Yang, A. Nandy, and H. J. Kulik, “A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery”, Chem. Sci. 10, 7913-7922 (2019) (link)

3. C. Duan, J. P. Janet, F. Liu, A. Nandy, and H. J. Kulik, “Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models”, J. Chem. Theory Comput. 15, 4, 2331–2345 (2019) (link)

2. A. Nandy†, C. Duan†, J. P. Janet, S. Gugler, and H. J. Kulik, “Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry”, Ind. Eng. Chem. Res. 57, 42, 13973–13986 (2018) (link)

1. C. Duan, Z. Tang, J. Cao, and J. Wu, “Zero-Temperature Localization in a Sub-Ohmic Spin-Boson Model Investigated by an Extended Hierarchy Equation of Motion”, Phys. Rev. B 95, 214308 (2017) (link)

† for equal contribution.


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