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Chenru Duan

Showing results (21-30 of 41) with videos related to

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Chemical Science|June 3, 2022
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT costChenru Duan, Daniel B K Chu, Aditya Nandy, et al.
Nature Computational Science|January 4, 2024
A transferable recommender approach for selecting the best density functional approximations in chemical discoveryChenru Duan, Aditya Nandy, Ralf Meyer, et al.
The Journal of Chemical Physics|May 14, 2022
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistryAkash Bajaj, Chenru Duan, Aditya Nandy, et al.
Chemical Science|November 8, 2021
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principlesChenru Duan, Shuxin Chen, Michael G Taylor, et al.
Chemical Science|October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discoveryJon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Accounts of Chemical Research|January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles DesignJon Paul Janet, Chenru Duan, Aditya Nandy, et al.
Journal of Chemical Theory and Computation|June 23, 2022
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational CatalysisChenru Duan, Aditya Nandy, Husain Adamji, et al.
Journal of Chemical Theory and Computation|March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning ModelsChenru Duan, Jon Paul Janet, Fang Liu, et al.
The Journal of Chemical Physics|July 11, 2023
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexesVyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, et al.
The Journal of Physical Chemistry. A|December 27, 2023
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover ComplexesVyshnavi Vennelakanti, Irem B Kilic, Gianmarco G Terrones, et al.
Pageof 5

Showing results (21-30 of 41) with videos related to

Sort By:
Pageof 5
Chemical Science|June 3, 2022
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT costChenru Duan, Daniel B K Chu, Aditya Nandy, et al.
Nature Computational Science|January 4, 2024
A transferable recommender approach for selecting the best density functional approximations in chemical discoveryChenru Duan, Aditya Nandy, Ralf Meyer, et al.
The Journal of Chemical Physics|May 14, 2022
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistryAkash Bajaj, Chenru Duan, Aditya Nandy, et al.
Chemical Science|November 8, 2021
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principlesChenru Duan, Shuxin Chen, Michael G Taylor, et al.
Chemical Science|October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discoveryJon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Accounts of Chemical Research|January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles DesignJon Paul Janet, Chenru Duan, Aditya Nandy, et al.
Journal of Chemical Theory and Computation|June 23, 2022
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational CatalysisChenru Duan, Aditya Nandy, Husain Adamji, et al.
Journal of Chemical Theory and Computation|March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning ModelsChenru Duan, Jon Paul Janet, Fang Liu, et al.
The Journal of Chemical Physics|July 11, 2023
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexesVyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, et al.
The Journal of Physical Chemistry. A|December 27, 2023
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover ComplexesVyshnavi Vennelakanti, Irem B Kilic, Gianmarco G Terrones, et al.
Pageof 5