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Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,230

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1

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Organic Chemistry

Working Paper

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

Zhiling Zheng, Federico Florit, Brooke Jin, Haoyang Wu, Shih-Cheng Li, Kakasaheb Y. Nandiwale, Chase A. Salazar, Jason G. Mustakis, William H. Green, Klavs F Jensen

Version 2 posted 28 August 2024

688

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Theoretical and Computational Chemistry

Working Paper

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

Alon Grinberg Dana, Haoyang Wu, Duminda Ranasinghe, Frank C. Pickard IV, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green

Version 1 posted 05 April 2021

599

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Theoretical and Computational Chemistry

Working Paper

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Haoyang Liu, Yifei Qin, Zhangming Niu, Mingyuan Xu, Jiaqiang Wu, Xianglu Xiao, Jinping Lei, Ting Ran, Hongming Chen

Version 3 posted 14 August 2024

526

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Theoretical and Computational Chemistry

Working Paper

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

Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin Spiekermann, Yi-Pei Li, William Green

Version 3 posted 01 July 2024

1,263

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Theoretical and Computational Chemistry

Working Paper

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill

Version 3 posted 06 December 2023

4,880

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2

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Theoretical and Computational Chemistry

Working Paper

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

Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green

Version 2 posted 04 January 2022

982

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Chemical Engineering and Industrial Chemistry

Working Paper

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version 1 posted 13 April 2023

2,435

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7

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Theoretical and Computational Chemistry

Review

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

Haoyang Wu, A. Mark Payne, Hao-Wei Pang, Angiras Menon, Colin A. Grambow, Duminda S. Ranasinghe, Xiaorui Dong, Alon Grinberg Dana, William H. Green

Version 4 posted 22 April 2024

488

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9 results in Haoyang Wu in Authors: Haoyang Wu

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

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

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

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

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

Chemprop: A Machine Learning Package for Chemical Property Prediction

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

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

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

9 results in Authors: Haoyang Wu