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Generative Adversarial Networks for Crystal Structure Prediction
The constant demand for novel functional materials calls for efficient strategies to accelerate the materials discovery, and crystal …
Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alan Aspuru-Guzik, Yousung Jung
DOI
Generative Adversarial Networks for Crystal Structure Prediction
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
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
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
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
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
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
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Coverage effects, known also as lateral interactions, are often important in surface processes, but their study via exhaustive density …
Jonathan Lym, Geun Ho Gu, Yousung Jung, Dionisios G. Vlachos
DOI
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Machine learning for renewable energy materials
Achieving the 2016 Paris agreement goal of limiting global warming below 2 °C and securing a sustainable energy future require …
Geun Ho Gu, Juhwan Noh, Inkyung Kim, Yousung Jung
DOI
Machine learning for renewable energy materials
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming
In this communication, we develop automatically a reaction network for ethylene glycol reforming on Pt. We employ a recently introduced …
Geun Ho Gu, Gerhard R. Wittreich, Dionisios G. Vlachos
DOI
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming