| 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 | 193 | 2018 |
| 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), 2019 | 125 | 2019 |
| 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 | 109 | 2015 |
| 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 | 64 | 2019 |
| 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), 2021 | 49 | 2021 |
| Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning F Lu, L Cheng, RJ DiRisio, JM Finney, MA Boyer, P Moonkaen, J Sun, ... The Journal of Physical Chemistry A 126 (25), 4013-4024, 2022 | 16 | 2022 |
| Thermalized (350K) 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 1, 1177, 2019 | 15* | 2019 |
| Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space L Cheng, J Sun, TF Miller III Journal of Chemical Theory and Computation 18 (8), 4826–4835, 2022 | 13 | 2022 |
| The impact of large language models on scientific discovery: a preliminary study using gpt-4 MR AI4Science, MA Quantum arXiv preprint arXiv:2311.07361, 2023 | 11 | 2023 |
| Quantum approximate optimization via learning-based adaptive optimization. L Cheng, YQ Chen, SX Zhang, S Zhang Communications Physics 7 (1), 83, 2024 | 8* | 2024 |
| ODBO: Bayesian optimization with search space prescreening for directed protein evolution L Cheng, Z Yang, C Hsieh, B Liao, S Zhang arXiv preprint arXiv:2205.09548, 2022 | 7 | 2022 |
| TenCirChem: An efficient quantum computational chemistry package for the NISQ era W Li, J Allcock, L Cheng, SX Zhang, YQ Chen, JP Mailoa, Z Shuai, ... Journal of Chemical Theory and Computation 19 (13), 3966-3981, 2023 | 6 | 2023 |
| Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression L Cheng, J Sun, JE Deustua, VC Bhethanabotla, TF Miller III The Journal of chemical physics 157 (15), 2022 | 6 | 2022 |
| Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process J Sun, L Cheng, TF Miller III NeurIPS 2021 AI for Science Workshop, 2021 | 4 | 2021 |
| Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning J Sun, L Cheng, TF Miller III The Journal of Chemical Physics 157 (10), 2022 | 3* | 2022 |
| Toward Chemical Accuracy with Shallow Quantum Circuits: A Clifford-Based Hamiltonian Engineering Approach J Sun, L Cheng, W Li Journal of Chemical Theory and Computation 20 (2), 695-707, 2024 | 2 | 2024 |
| QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes quantum chemistry dataset including MOB-ML features T Husch, J Sun, L Cheng, SJR Lee, TF Miller III CaltechDATA. Dataset. https://doi.org/10.22002/D1.1792, 2020 | 2 | 2020 |
| 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 |
| Systems and Methods for Determining Molecular Structures with Molecular-Orbital-Based Features TF Miller III, MG Welborn, L Cheng, T Husch, J Song, N Kovachki, D Burov, ... US Patent App. 16/817,489, 2020 | 1 | 2020 |
| Stabilizer ground states: theory, algorithms and applications J Sun, L Cheng, SX Zhang arXiv preprint arXiv:2403.08441, 2024 | | 2024 |
Thomas MillerCalifornia Institute of Technology確認したメール アドレス: caltech.edu
