| Accelerated discovery of CO2 electrocatalysts using active machine learning M Zhong, K Tran, Y Min, C Wang, Z Wang, CT Dinh, P De Luna, Z Yu, ... Nature 581 (7807), 178-183, 2020 | 913 | 2020 |
| Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution K Tran, ZW Ulissi Nature Catalysis 1 (9), 696-703, 2018 | 610 | 2018 |
| Open catalyst 2020 (OC20) dataset and community challenges L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... ACS Catalysis 11 (10), 6059-6072, 2021 | 386 | 2021 |
| Convolutional neural network of atomic surface structures to predict binding energies for high-throughput screening of catalysts S Back, J Yoon, N Tian, W Zhong, K Tran, ZW Ulissi The journal of physical chemistry letters 10 (15), 4401-4408, 2019 | 191 | 2019 |
| Methods for comparing uncertainty quantifications for material property predictions K Tran, W Neiswanger, J Yoon, Q Zhang, E Xing, ZW Ulissi Machine Learning: Science and Technology 1 (2), 025006, 2020 | 157 | 2020 |
| Toward a design of active oxygen evolution catalysts: insights from automated density functional theory calculations and machine learning S Back, K Tran, ZW Ulissi Acs Catalysis 9 (9), 7651-7659, 2019 | 143 | 2019 |
| An introduction to electrocatalyst design using machine learning for renewable energy storage CL Zitnick, L Chanussot, A Das, S Goyal, J Heras-Domingo, C Ho, W Hu, ... arXiv preprint arXiv:2010.09435, 2020 | 69 | 2020 |
| Discovery of acid-stable oxygen evolution catalysts: high-throughput computational screening of equimolar bimetallic oxides S Back, K Tran, ZW Ulissi ACS applied materials & interfaces 12 (34), 38256-38265, 2020 | 59 | 2020 |
| Toward predicting intermetallics surface properties with high-throughput DFT and convolutional neural networks A Palizhati, W Zhong, K Tran, S Back, ZW Ulissi Journal of chemical information and modeling 59 (11), 4742-4749, 2019 | 56 | 2019 |
| Dynamic workflows for routine materials discovery in surface science K Tran, A Palizhati, S Back, ZW Ulissi Journal of chemical information and modeling 58 (12), 2392-2400, 2018 | 48 | 2018 |
| Parallelized screening of characterized and DFT-modeled bimetallic colloidal cocatalysts for photocatalytic hydrogen evolution EM Lopato, EA Eikey, ZC Simon, S Back, K Tran, J Lewis, JF Kowalewski, ... ACS Catalysis 10 (7), 4244-4252, 2020 | 46 | 2020 |
| Controllability analysis of protein glycosylation in CHO cells MM St. Amand, K Tran, D Radhakrishnan, AS Robinson, BA Ogunnaike PloS one 9 (2), e87973, 2014 | 45 | 2014 |
| Computational catalyst discovery: Active classification through myopic multiscale sampling K Tran, W Neiswanger, K Broderick, E Xing, J Schneider, ZW Ulissi The Journal of Chemical Physics 154 (12), 2021 | 13 | 2021 |
| Optimization-based design of active and stable nanostructured surfaces CL Hanselman, W Zhong, K Tran, ZW Ulissi, CE Gounaris The Journal of Physical Chemistry C 123 (48), 29209-29218, 2019 | 13 | 2019 |
| In silico discovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation S Back, J Na, K Tran, ZW Ulissi Physical Chemistry Chemical Physics 22 (35), 19454-19458, 2020 | 12 | 2020 |
| Correction to “The Open Catalyst 2020 (OC20) Dataset and Community Challenges” L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... ACS Catalysis 11 (21), 13062-13065, 2021 | 8 | 2021 |
| Correction to “The Open Catalyst 2020 (OC20) Dataset and Community Challenges” L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... ACS Catalysis 11 (21), 13062-13065, 2021 | 8 | 2021 |
| The open catalyst 2020 (oc20) dataset and community challenges (vol 11, pg 6059, 2021) L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... ACS CATALYSIS 11 (21), 13062-13065, 2021 | 3* | 2021 |
| Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks A Palizhati, W Zhong, K Tran, Z Ulissi | 1 | 2019 |
| Unraveling the Effect of Electrochemical Pre-Treatment on the Structure and Performance of the Electrocatalysts AS Mule, K Tran, AM Aleman, GA Kamat, MB Stevens, T Jaramillo 2023 AIChE Annual Meeting, 2023 | | 2023 |
Zachary W. UlissiMeta Fundamental AI Research, Adjunct Professor CMU ChemEVerified email at meta.com
