| Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors X Lei, AJ Medford Physical Review Materials 3 (6), 063801, 2019 | 68 | 2019 |
| Mechanism of the intramolecular hexadehydro-Diels–Alder reaction DJ Marell, LR Furan, BP Woods, X Lei, AJ Bendelsmith, CJ Cramer, ... The Journal of organic chemistry 80 (23), 11744-11754, 2015 | 59 | 2015 |
| A universal framework for featurization of atomistic systems X Lei, AJ Medford The Journal of Physical Chemistry Letters 13 (34), 7911-7919, 2022 | 20 | 2022 |
| Novel inorganic crystal structures predicted using autonomous simulation agents W Ye, X Lei, M Aykol, JH Montoya Scientific Data 9 (1), 302, 2022 | 14 | 2022 |
| Generation of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases W Yang, BT Riley, X Lei, BT Porebski, I Kass, AM Buckle, S McGowan Journal of Biomolecular Structure and Dynamics 36 (10), 2595-2604, 2018 | 14 | 2018 |
| Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA‐M1 W Yang, BT Riley, X Lei, BT Porebski, I Kass, AM Buckle, S McGowan ChemMedChem 13 (23), 2504-2513, 2018 | 11 | 2018 |
| 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 | 6 | 2023 |
| Self‐consistent convolutional density functional approximations: Application to adsorption at metal surfaces SJ Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... ChemPhysChem, e202300688, 2024 | 2 | 2024 |
| AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification M Shuaibi, Y Hu, X Lei, BM Comer, M Adams, J Paras, RQ Chen, E Musa, ... Journal of Open Source Software 8 (87), 5035, 2023 | 2 | 2023 |
| MOF: creating an educational game on nanotechnology through simulation-driven optimization T Chen, X Lei, H Demir, CJ Cramer, L Gagliardi, SJ Guy Proceedings of the 9th International Conference on Motion in Games, 39-48, 2016 | 2 | 2016 |
| An electrochemical series for materials T Mueller, J Montoya, W Ye, X Lei, L Hung, J Hummelshøj, M Puzon, ... | 1 | 2024 |
| De novo design of polymer electrolytes with high conductivity using gpt-based and diffusion-based generative models Z Yang, W Ye, X Lei, D Schweigert, HK Kwon, A Khajeh arXiv preprint arXiv:2312.06470, 2023 | 1 | 2023 |
| A self-improvable Polymer Discovery Framework Based on Conditional Generative Model X Lei, W Ye, Z Yang, D Schweigert, HK Kwon, A Khajeh arXiv preprint arXiv:2312.04013, 2023 | 1 | 2023 |
| Self-consistent convolutional density functional approximations: Formulation and application to adsorption at metal surfaces SJ Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... arXiv preprint arXiv:2308.05310, 2023 | 1 | 2023 |
| Lessons in Reproducibility: Insights from NLP Studies in Materials Science X Lei, E Kim, V Baibakova, S Sun arXiv preprint arXiv:2307.15759, 2023 | 1 | 2023 |
| GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems X Lei, J Montoya arXiv preprint arXiv:2303.12980, 2023 | 1 | 2023 |
| ElectroLens: Understanding Atomistic Simulations through Spatially-Resolved Visualization of High-Dimensional Features X Lei, F Hohman, DHP Chau, AJ Medford 2019 IEEE Visualization Conference (VIS), 196-200, 2019 | 1 | 2019 |
| The Role of Reference Points in Machine-Learned Atomistic Simulation Models X Lei, W Ye, J Montoya, T Mueller, L Hung, J Hummelshoej arXiv preprint arXiv:2310.18552, 2023 | | 2023 |
| Self-consistent convolutional density functional approximations: Formulation and application to adsorption at metal surfaces S Jagriti Sahoo, Q Xu, X Lei, D Staros, GR Iyer, B Rubenstein, ... arXiv e-prints, arXiv: 2308.05310, 2023 | | 2023 |
| Electronic Environment-Based Correction Scheme Using DFT and Wft-Level Energies to Accurately Predict Energetics of Catalytic Interfaces SJ Sahoo, X Lei, A Medford 2022 AIChE Annual Meeting, 2022 | | 2022 |
Andrew J. MedfordAssistant Professor, School of Chemical & Biomolecular Engineering, Georgia Institute of TechnologyVerified email at chbe.gatech.edu
