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Accurate and efficient structure elucidation from routine
  one-dimensional NMR spectra using multitask machine learning

Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning

ACS Central Science (ACS Cent. Sci.), 2024
15 August 2024
Frank Hu
Michael S Chen
Grant M. Rotskoff
M. Kanan
T. Markland
ArXiv (abs)PDFHTML

Papers citing "Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning"

9 / 9 papers shown
Title
Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra
Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra
Laura Mismetti
Marvin Alberts
Andreas Krause
Mara Graziani
84
0
0
27 Oct 2025
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin
Jun-Jie Wang
Fanjie Xu
Xiaohong Ji
Zhifeng Gao
Linfeng Zhang
Guolin Ke
Rong Zhu
Weinan E
48
1
0
30 Aug 2025
Language Models Can Understand Spectra: A Multimodal Model for Molecular Structure Elucidation
Language Models Can Understand Spectra: A Multimodal Model for Molecular Structure Elucidation
Yunyue Su
Jiahui Chen
Zao Jiang
Zhenyi Zhong
Liang Wang
Sihan Yang
105
2
0
04 Aug 2025
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang
Jiaqing Xie
Shuaike Shen
Daolang Wang
Yeyun Chen
...
Shufei Zhang
Qinying Gu
Jun Jiang
Tianfan Fu
Yuqiang Li
208
1
0
02 Aug 2025
DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
Liang Wang
Yu Rong
Tingyang Xu
Zhenyi Zhong
Zhiyuan Liu
...
Deli Zhao
Qiang Liu
Shu Wu
Liang Wang
Yang Zhang
DiffMMedIm
416
2
0
09 Jul 2025
Solving Inverse Problems via Diffusion-Based Priors: An Approximation-Free Ensemble Sampling Approach
Solving Inverse Problems via Diffusion-Based Priors: An Approximation-Free Ensemble Sampling Approach
Haoxuan Chen
Yinuo Ren
Martin Renqiang Min
Lexing Ying
Zachary Izzo
DiffMMedIm
345
11
0
04 Jun 2025
Cross-Modal Characterization of Thin Film MoS$_2$ Using Generative Models
Cross-Modal Characterization of Thin Film MoS2_22​ Using Generative ModelsAdvanced Intelligent Systems (Adv. Intell. Syst.), 2025
Isaiah A. Moses
Chen Chen
Joan M. Redwing
Wesley F. Reinhart
116
0
0
29 May 2025
Assessing the Chemical Intelligence of Large Language Models
Assessing the Chemical Intelligence of Large Language Models
Nicholas T. Runcie
Charlotte M. Deane
Fergus Imrie
ELMLRM
343
3
0
12 May 2025
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and BeyondInternational Joint Conference on Artificial Intelligence (IJCAI), 2024
Kehan Guo
Yili Shen
Gisela Abigail Gonzalez-Montiel
Yue Huang
Yujun Zhou
...
Zhichun Guo
Prayel Das
Nitesh Chawla
Olaf Wiest
Wei Wei
847
6
0
14 Feb 2025
1