Lixue Cheng
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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
942018
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
702015
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
622019
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
212019
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
62019
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
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
22021
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
22017
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
Supporting Information for “Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions …
T Husch, J Sun, L Cheng, SJR Lee, TFM III
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Artiklar 1–11