| Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis M Welborn, L Cheng, TF Miller III Journal of Chemical Theory and Computation 14 (9), 4772-4779, 2018 | 89 | 2018 |
| Chemical interactions of polyethylene glycols (PEGs) and glycerol with protein functional groups: applications to effects of PEG and glycerol on protein processes DB Knowles, IA Shkel, NM Phan, M Sternke, E Lingeman, X Cheng, ... Biochemistry 54 (22), 3528-3542, 2015 | 66 | 2015 |
| A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules L Cheng, M Welborn, AS Christensen, TF Miller III The Journal of chemical physics 150 (13), 131103, 2019 | 59 | 2019 |
| Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning L Cheng, NB Kovachki, M Welborn, TF Miller III Journal of Chemical Theory and Computation 15 (12), 6668-6677, 2019 | 18 | 2019 |
| Thermalized (350 K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features L Cheng, M Welborn, AS Christensen, TF Miller III CaltechDATA dataset, https://doi. org/10.22002/d1 1177, 2019 | 5 | 2019 |
| Thermalized (350k) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features, 2019 L Cheng, M Welborn, AS Christensen, TF Miller III URL https://data. caltech. edu/records/1177, 0 | 5 | |
| Predicting and Interpreting the Hofmeister Effects of Different Salts with Nucleic Bases and Aromatic Compounds Using Solubility Assay R Hong, L Cheng, Y Yao, B Knowles, Y Zhang, M Kerins, I Shkel, ... The FASEB Journal 31 (1_supplement), 766.22-766.22, 2017 | 2 | 2017 |
| Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states T Husch, J Sun, L Cheng, SJR Lee, TF Miller III The Journal of Chemical Physics 154 (6), 064108, 2021 | 1 | 2021 |
| Systems and Methods for Determining Molecular Structures with Molecular-Orbital-Based Features TF Miller, MG Welborn, L Cheng, T Husch, J Song, N Kovachki, D Burov, ... US Patent App. 16/817,489, 2020 | | 2020 |
| Quantifying Interactions between Biochemical Functional Groups and with Hofmeister Salt Ions in Water X Cheng, L Cheng, I Shkel, B Knowles, E Buechel, C Molzahn, ... Biophysical Journal 110 (3), 51a, 2016 | | 2016 |
Thomas MillerCalifornia Institute of Technologycaltech.edu üzerinde doğrulanmış e-posta adresine sahip
