AI for Chemical Spectra

Artificial intelligence and generative deep learning are used to unlock infrared spectroscopy(IR), mass spectroscopy spectroscopy, NMR spectroscopy, and chemical spectroscopy.

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Reviews

Dataset and SpectraPackage

Dataset

• Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry [2024]
  Alberts, Marvin, Oliver Schilter, Federico Zipoli, Nina Hartrampf, and Teodoro Laino.
  arXiv:2407.17492 (2024) | data

SpectraPackage

IR Spectra.AI

• Expert System for Fourier Transform Infrared Spectra Recognition Based on a Convolutional Neural Network With Multiclass Classification [2024]
  Koshelev, Daniil S.
  Applied Spectroscopy 78.4 (2024)

Mass Spectra.AI

• Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling [2025]
  Vitale, G.A., Xia, SN., Dührkop, K. et al.
  Nat Commun 16, 6911 (2025) | code

• Tandem mass spectrum prediction for small molecules using graph transformers [2024]
  Young, A., Röst, H. & Wang, B.
  Nat Mach Intell 6, 404–416 (2024) | code

• FraGNNet: A Deep Probabilistic Model for Mass Spectrum Prediction [2024]
  Young, Adamo, Fei Wang, David Wishart, Bo Wang, Hannes Röst, and Russ Greiner.
  arXiv:2404.02360 (2024)

• Deep Learning-Enabled MS/MS Spectrum Prediction Facilitates Automated Identification Of Novel Psychoactive Substances [2023]
  Wang, Fei, Daniel Pasin, Michael A. Skinnider, Jaanus Liigand, Jan-Niklas Kleis, David Brown, Eponine Oler et al.
  Analytical Chemistry 95.50 (2023)) | data
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• MIST-CF: Chemical Formula Inference from Tandem Mass Spectra [2023]
  Goldman, Samuel, Jiayi Xin, Joules Provenzano, and Connor W. Coley.
  J. Chem. Inf. Model. (2023)) | code

NMR Spectra.AI

• CASCADE-2.0: Real Time Prediction of 13C-NMR Shifts with sub-ppm Accuracy [2025]
  Bhadauria A, Feng Z, Popescu M, Paton R.
  ChemRxiv. (2025) | code

• Enhancing Chemical Reaction Monitoring with a Deep Learning Model for NMR Spectra Image Matching to Target Compounds [2024]
  Tian, ZiJing, Yan Dai, Feng Hu, ZiHao Shen, HongLing Xu, HongWen Zhang, JinHang Xu, YuTing Hu, YanYan Diao, and HongLin Li.
  J. Chem. Inf. Model. (2024) | code

• DeepSPInN – deep reinforcement learning for molecular structure prediction from infrared and 13C NMR spectra [2024]
  Devata, Sriram, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, and Deva Priyakumar.
  Digital Discovery (2024) | code

• Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models [2023]
  Alberts, Marvin, Federico Zipoli, and Alain C. Vaucher.
  chemrxiv-2023-8wxcz (2023) | code

• Scalable graph neural network for NMR chemical shift prediction [2022]
  Han, Jongmin, Hyungu Kang, Seokho Kang, Youngchun Kwon, Dongseon Lee, and Youn-Suk Choi.
  Physical Chemistry Chemical Physics 24.43 (2022) | code

MultiSpectra.AI

• Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra [2024]
  Priessner M, Lewis R, Janet JP, Lemurell I, Johansson M, Goodman J, et al.
  ChemRxiv. (2024) | code| data