| Recent advances and applications of deep learning methods in materials science K Choudhary, B DeCost, C Chen, A Jain, F Tavazza, R Cohn, CW Park, ... npj Computational Materials 8 (1), 59, 2022 | 512 | 2022 |
| The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design K Choudhary, KF Garrity, ACE Reid, B DeCost, AJ Biacchi, ... npj computational materials 6 (1), 173, 2020 | 351* | 2020 |
| Atomistic line graph neural network for improved materials property predictions K Choudhary, B DeCost npj Computational Materials 7 (1), 185, 2021 | 330 | 2021 |
| Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning D Jha, K Choudhary, F Tavazza, W Liao, A Choudhary, C Campbell, ... Nature communications 10 (1), 5316, 2019 | 284 | 2019 |
| High-throughput identification and characterization of two-dimensional materials using density functional theory K Choudhary, I Kalish, R Beams, F Tavazza Scientific reports 7 (1), 5179, 2017 | 256 | 2017 |
| Characterization of Few-Layer 1T′ MoTe2 by Polarization-Resolved Second Harmonic Generation and Raman Scattering R Beams, LG Cançado, S Krylyuk, I Kalish, B Kalanyan, AK Singh, ... ACS nano 10 (10), 9626-9636, 2016 | 182 | 2016 |
| Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape K Choudhary, B DeCost, F Tavazza Physical review materials 2 (8), 083801, 2018 | 168 | 2018 |
| Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics RK Vasudevan, K Choudhary, A Mehta, R Smith, G Kusne, F Tavazza, ... MRS communications 9 (3), 821-838, 2019 | 157 | 2019 |
| MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems K Mathew, AK Singh, JJ Gabriel, K Choudhary, SB Sinnott, AV Davydov, ... Computational Materials Science 122, 183-190, 2016 | 143 | 2016 |
| Elastic properties of bulk and low-dimensional materials using van der Waals density functional K Choudhary, G Cheon, E Reed, F Tavazza Physical Review B 98 (1), 014107, 2018 | 131 | 2018 |
| Accelerated discovery of efficient solar cell materials using quantum and machine-learning methods K Choudhary, M Bercx, J Jiang, R Pachter, D Lamoen, F Tavazza Chemistry of materials 31 (15), 5900-5908, 2019 | 128 | 2019 |
| Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations K Choudhary, F Tavazza Computational materials science 161, 300-308, 2019 | 122 | 2019 |
| Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms K Choudhary, Q Zhang, ACE Reid, S Chowdhury, N Van Nguyen, Z Trautt, ... Scientific data 5 (1), 1-12, 2018 | 114 | 2018 |
| Cross-property deep transfer learning framework for enhanced predictive analytics on small materials data V Gupta, K Choudhary, F Tavazza, C Campbell, W Liao, A Choudhary, ... Nature communications 12 (1), 6595, 2021 | 105 | 2021 |
| 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, ... Digital Discovery 2 (5), 1233-1250, 2023 | 99 | 2023 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 96 | 2021 |
| High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses K Choudhary, KF Garrity, V Sharma, AJ Biacchi, AR Hight Walker, ... npj computational materials 6 (1), 64, 2020 | 94 | 2020 |
| Data-driven discovery of 3D and 2D thermoelectric materials K Choudhary, KF Garrity, F Tavazza Journal of Physics: Condensed Matter 32 (47), 475501, 2020 | 69 | 2020 |
| Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures K Choudhary, T Liang, A Chernatynskiy, SR Phillpot, SB Sinnott Journal of Physics: Condensed Matter 27 (30), 305004, 2015 | 67 | 2015 |
| Computational discovery of inorganic electrides from an automated screening Q Zhu, T Frolov, K Choudhary Matter 1 (5), 1293-1303, 2019 | 57 | 2019 |
Francesca TavazzaNational Institute of Standards and TechnologyVerified email at nist.gov
