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Machine-enabled inverse design of inorganic solid materials: promises and challenges
Developing high-performance advanced materials requires a deeper insight and search into the chemical space. Until recently, …
Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung
Last updated on Dec 29, 2025
DOI
Machine-enabled inverse design of inorganic solid materials: promises and challenges
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Computational high throughput screening (HTS) has emerged as a significant tool in material science to accelerate the discovery of new …
Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung
DOI
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Computational high throughput screening (HTS) has emerged as a significant tool in material science to accelerate the discovery of new …
Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung
Last updated on Dec 29, 2025
DOI
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation
The chemical conversion of small molecules such as H2, H2O, O2, N2, CO2, and CH4 to energy and chemicals is critical for a sustainable …
Geun Ho Gu, Changhyeok Choi, Yeunhee Lee, Andres B. Situmorang, Juhwan Noh, Yong-Hyun Kim, Yousung Jung
DOI
Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation
Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation
The chemical conversion of small molecules such as H2, H2O, O2, N2, CO2, and CH4 to energy and chemicals is critical for a sustainable …
Geun Ho Gu, Changhyeok Choi, Yeunhee Lee, Andres B. Situmorang, Juhwan Noh, Yong-Hyun Kim, Yousung Jung
Last updated on Dec 29, 2025
DOI
Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation
Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening
The binding site and energy is an invaluable descriptor in high-throughput screening of catalysts, as it is accessible and correlates …
Geun Ho Gu, Juhwan Noh, Sungwon Kim, Seoin Back, Zachary Ulissi, Yousung Jung
DOI
Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening
Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening
The binding site and energy is an invaluable descriptor in high-throughput screening of catalysts, as it is accessible and correlates …
Geun Ho Gu, Juhwan Noh, Sungwon Kim, Seoin Back, Zachary Ulissi, Yousung Jung
Last updated on Dec 29, 2025
DOI
Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening
Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range
Electrochemical nitrogen fixation under mild conditions is highly demanded yet remains a grand challenge. Herein we report metal-free …
Mingli Zhang, Changhyeok Choi, Rupeng Huo, Geun Ho Gu, Song Hong, Chao Yan, Suying Xu, Alex W. Robertson, Jieshan Qiu, Yousung Jung, Zhenyu Sun
DOI
Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range
Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range
Electrochemical nitrogen fixation under mild conditions is highly demanded yet remains a grand challenge. Herein we report metal-free …
Mingli Zhang, Changhyeok Choi, Rupeng Huo, Geun Ho Gu, Song Hong, Chao Yan, Suying Xu, Alex W. Robertson, Jieshan Qiu, Yousung Jung, Zhenyu Sun
Last updated on Dec 29, 2025
DOI
Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range
Unveiling New Stable Manganese based Photoanode Materials via Theoretical High-throughput Screening and Experiments
With the increasing energy demand, developing renewable fuel production strategies such as photoelectrocatalytic hydrogen production is …
Juhwan Noh, Sungwon Kim, Geun Ho Gu, Aniketa Shinde, Lan Zhou, John M. Gregoire, Dionisios G. Vlachos
DOI
Unveiling New Stable Manganese based Photoanode Materials via Theoretical High-throughput Screening and Experiments