Wu H - Search Results

1

Kinetic Modeling of API Oxidation: (1) The AIBN/H₂O/CH₃OH Radical "Soup".

Grinberg Dana A, Wu H, Ranasinghe DS, Pickard FC 4th, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Grinberg Dana A, et al. Among authors: wu h. Mol Pharm. 2021 Aug 2;18(8):3037-3049. doi: 10.1021/acs.molpharmaceut.1c00261. Epub 2021 Jul 8. Mol Pharm. 2021. PMID: 34236207

2

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.

Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Guan Y, et al. Among authors: wu h. Chem Sci. 2020 Dec 22;12(6):2198-2208. doi: 10.1039/d0sc04823b. Chem Sci. 2020. PMID: 34163985 Free PMC article.

3

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.

Chung Y, Vermeire FH, Wu H, Walker PJ, Abraham MH, Green WH. Chung Y, et al. Among authors: wu h. J Chem Inf Model. 2022 Feb 14;62(3):433-446. doi: 10.1021/acs.jcim.1c01103. Epub 2022 Jan 19. J Chem Inf Model. 2022. PMID: 35044781

4

Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing.

Wu H, Grinberg Dana A, Ranasinghe DS, Pickard FC 4th, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Wu H, et al. Mol Pharm. 2022 May 2;19(5):1526-1539. doi: 10.1021/acs.molpharmaceut.2c00043. Epub 2022 Apr 18. Mol Pharm. 2022. PMID: 35435696

5

Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning.

Biswas S, Chung Y, Ramirez J, Wu H, Green WH. Biswas S, et al. Among authors: wu h. J Chem Inf Model. 2023 Aug 14;63(15):4574-4588. doi: 10.1021/acs.jcim.3c00546. Epub 2023 Jul 24. J Chem Inf Model. 2023. PMID: 37487557

6

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back.

Koscher BA, Canty RB, McDonald MA, Greenman KP, McGill CJ, Bilodeau CL, Jin W, Wu H, Vermeire FH, Jin B, Hart T, Kulesza T, Li SC, Jaakkola TS, Barzilay R, Gómez-Bombarelli R, Green WH, Jensen KF. Koscher BA, et al. Among authors: wu h. Science. 2023 Dec 22;382(6677):eadi1407. doi: 10.1126/science.adi1407. Epub 2023 Dec 22. Science. 2023. PMID: 38127734

7

Chemprop: A Machine Learning Package for Chemical Property Prediction.

Heid E, Greenman KP, Chung Y, Li SC, Graff DE, Vermeire FH, Wu H, Green WH, McGill CJ. Heid E, et al. Among authors: wu h. J Chem Inf Model. 2024 Jan 8;64(1):9-17. doi: 10.1021/acs.jcim.3c01250. Epub 2023 Dec 26. J Chem Inf Model. 2024. PMID: 38147829 Free PMC article.

8

Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions.

Wu H, Payne AM, Pang HW, Menon A, Grambow CA, Ranasinghe DS, Dong X, Grinberg Dana A, Green WH. Wu H, et al. J Phys Chem A. 2024 May 30;128(21):4335-4352. doi: 10.1021/acs.jpca.4c00949. Epub 2024 May 16. J Phys Chem A. 2024. PMID: 38752854

9

When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?

Li SC, Wu H, Menon A, Spiekermann KA, Li YP, Green WH. Li SC, et al. Among authors: wu h. J Am Chem Soc. 2024 Aug 21;146(33):23103-23120. doi: 10.1021/jacs.4c04670. Epub 2024 Aug 6. J Am Chem Soc. 2024. PMID: 39106041

10

Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions.

Zheng Z, Florit F, Jin B, Wu H, Li SC, Nandiwale KY, Salazar CA, Mustakis JG, Green WH, Jensen KF. Zheng Z, et al. Among authors: wu h. Angew Chem Int Ed Engl. 2024 Dec 3:e202418074. doi: 10.1002/anie.202418074. Online ahead of print. Angew Chem Int Ed Engl. 2024. PMID: 39625837

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