| 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 | 510 | 2021 |
| 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 | 86 | 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 | 63 | 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 | 52 | 2018 |
| Open challenges in developing generalizable large-scale machine-learning models for catalyst discovery A Kolluru, M Shuaibi, A Palizhati, N Shoghi, A Das, B Wood, CL Zitnick, ... ACS Catalysis 12 (14), 8572-8581, 2022 | 44 | 2022 |
| AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials J Lan, A Palizhati, M Shuaibi, BM Wood, B Wander, A Das, M Uyttendaele, ... npj Computational Materials 9 (1), 172, 2023 | 27 | 2023 |
| Agents for sequential learning using multiple-fidelity data A Palizhati, SB Torrisi, M Aykol, SK Suram, JS Hummelshøj, JH Montoya Scientific Reports 12, 1-13, 2022 | 23 | 2022 |
| Adsorbml: Accelerating adsorption energy calculations with machine learning J Lan, A Palizhati, M Shuaibi, BM Wood, B Wander, A Das, M Uyttendaele, ... arXiv preprint arXiv:2211.16486 1 (2), 7, 2022 | 12 | 2022 |
| Screening of bimetallic electrocatalysts for water purification with machine learning R Tran, D Wang, R Kingsbury, A Palizhati, KA Persson, A Jain, ZW Ulissi The Journal of chemical physics 157 (7), 2022 | 11 | 2022 |
| Materials cartography: A forward-looking perspective on materials representation and devising better maps SB Torrisi, MZ Bazant, AE Cohen, MG Cho, JS Hummelshøj, L Hung, ... APL Machine Learning 1 (2), 2023 | 7 | 2023 |
| The Open Catalyst Challenge 2021: Competition Report. A Das, M Shuaibi, A Palizhati, S Goyal, A Grover, A Kolluru, J Lan, A Rizvi, ... NeurIPS (Competition and Demos), 29-40, 2021 | 3 | 2021 |
Zachary W. UlissiMeta Fundamental AI Research, Adjunct Professor CMU ChemEVerified email at meta.com
