Neural Message Passing for NMR Chemical Shift Prediction-Reference-Cited by-同舟云学术

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Neural Message Passing for NMR Chemical Shift Prediction

Published:2020-04-06 Issue:4 Volume:60 Page:2024-2030
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Kwon Youngchun¹²,Lee Dongseon¹,Choi Youn-Suk¹^ORCID,Kang Myeonginn³,Kang Seokho³^ORCID

Affiliation:

1. Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon 16678, Republic of Korea

2. Department of Computer Science and Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea

3. Department of Industrial Engineering, Sungkyunkwan University, 2066 Seobu-ro, Jangan-gu, Suwon 16419, Republic of Korea

Funder

National Research Foundation of Korea

Samsung Advanced Institute of Technology

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00195

Reference30 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. Predicting NMR Spectra by Computational Methods: Structure Revision of Hexacyclinol

3. Hose — a novel substructure code

4. A computer program for the automatic estimation of 1H NMR chemical shifts

5. Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source

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1. Can Graph Machines Accurately Estimate 13C NMR Chemical Shifts of Benzenic Compounds?;Molecules;2024-07-01

2. Analyzing Carbon-13 NMR Spectra to Predict Chemical Shifts of Carbon Compounds using Machine Learning Algorithms;Morganton Scientific;2024-06-27

3. Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks;Journal of Chemical Theory and Computation;2024-06-06

4. Prediction of 19F NMR chemical shift by machine learning;Artificial Intelligence Chemistry;2024-06

5. Transfer learning graph representations of molecules for pKa, ¹³C-NMR, and solubility;Canadian Journal of Chemistry;2024-04-01

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