Guan X - Search Results

1

Analytical ab initio hessian from a deep learning potential for transition state optimization.

Yuan EC, Kumar A, Guan X, Hermes ED, Rosen AS, Zádor J, Head-Gordon T, Blau SM. Yuan EC, et al. Among authors: guan x. Nat Commun. 2024 Oct 14;15(1):8865. doi: 10.1038/s41467-024-52481-5. Nat Commun. 2024. PMID: 39402016 Free PMC article.

2

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity.

Guan X, Heindel JP, Ko T, Yang C, Head-Gordon T. Guan X, et al. Nat Comput Sci. 2023 Nov;3(11):965-974. doi: 10.1038/s43588-023-00549-5. Epub 2023 Nov 16. Nat Comput Sci. 2023. PMID: 38177593

3

Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction.

Guan X, Leven I, Heidar-Zadeh F, Head-Gordon T. Guan X, et al. J Chem Inf Model. 2021 Sep 27;61(9):4357-4369. doi: 10.1021/acs.jcim.1c00388. Epub 2021 Sep 7. J Chem Inf Model. 2021. PMID: 34490776

4

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces.

Haghighatlari M, Li J, Guan X, Zhang O, Das A, Stein CJ, Heidar-Zadeh F, Liu M, Head-Gordon M, Bertels L, Hao H, Leven I, Head-Gordon T. Haghighatlari M, et al. Among authors: guan x. Digit Discov. 2022 Apr 27;1(3):333-343. doi: 10.1039/d2dd00008c. eCollection 2022 Jun 13. Digit Discov. 2022. PMID: 35769203 Free PMC article.

5

Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning Methods.

Haghighatlari M, Li J, Heidar-Zadeh F, Liu Y, Guan X, Head-Gordon T. Haghighatlari M, et al. Among authors: guan x. Chem. 2020 Jul 9;6(7):1527-1542. doi: 10.1016/j.chempr.2020.05.014. Epub 2020 Jun 16. Chem. 2020. PMID: 32695924 Free PMC article.

6

A benchmark dataset for Hydrogen Combustion.

Guan X, Das A, Stein CJ, Heidar-Zadeh F, Bertels L, Liu M, Haghighatlari M, Li J, Zhang O, Hao H, Leven I, Head-Gordon M, Head-Gordon T. Guan X, et al. Sci Data. 2022 May 17;9(1):215. doi: 10.1038/s41597-022-01330-5. Sci Data. 2022. PMID: 35581204 Free PMC article.

7

Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset.

Ko T, Heindel JP, Guan X, Head-Gordon T, Williams-Young DB, Yang C. Ko T, et al. Among authors: guan x. J Chem Theory Comput. 2023 Sep 12;19(17):5872-5885. doi: 10.1021/acs.jctc.3c00426. Epub 2023 Aug 16. J Chem Theory Comput. 2023. PMID: 37585272 Free PMC article.

8

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields.

Leven I, Hao H, Tan S, Guan X, Penrod KA, Akbarian D, Evangelisti B, Hossain MJ, Islam MM, Koski JP, Moore S, Aktulga HM, van Duin ACT, Head-Gordon T. Leven I, et al. Among authors: guan x. J Chem Theory Comput. 2021 Jun 8;17(6):3237-3251. doi: 10.1021/acs.jctc.1c00118. Epub 2021 May 10. J Chem Theory Comput. 2021. PMID: 33970642

9

Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.

Li J, Zhang O, Sun K, Wang Y, Guan X, Bagni D, Haghighatlari M, Kearns FL, Parks C, Amaro RE, Head-Gordon T. Li J, et al. Among authors: guan x. J Chem Inf Model. 2024 Jun 6. doi: 10.1021/acs.jcim.4c00634. Online ahead of print. J Chem Inf Model. 2024. PMID: 38843070

10

M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.

Witek J, Heindel JP, Guan X, Leven I, Hao H, Naullage P, LaCour A, Sami S, Menger MFSJ, Cofer-Shabica DV, Berquist E, Faraji S, Epifanovsky E, Head-Gordon T. Witek J, et al. Among authors: guan x. Mol Phys. 2023;121(9-10):e2129500. doi: 10.1080/00268976.2022.2129500. Epub 2022 Oct 7. Mol Phys. 2023. PMID: 37470065 Free PMC article.

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