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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• 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

• Defeating the Matrix [2019]
  Ilya Kuprov.
  J. Magn. Reson. (2019) | code

• NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra [2025]
  Federico Ottomano, Yingzhen Li, Alex M. Ganose.
  arXiv:2512.19733 (2025) | code

• Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy [2025]
  Rowlands, J. Benji, Lina Jonsson, Jonathan Goodman, Peter Howe, Werngard Czechtizky, Tomas Leek, and Richard James Lewis.
  Chem. Sci. (2025) | data

• 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)

• Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations [2025]
  Sorrentino, Salvatore, Alessandro Gussoni, Francesco Calcagno, Gioele Pasotti, Davide Avagliano, Ivan Rivalta, Marco Garavelli, and Dario Polli.
  Digital Discovery (2025) | data

• MassBank: an open and FAIR mass spectral data resource [2025]
  Steffen Neumann, Rene Meier, Michael Wenk, Anjana Elapavalore, Takaaki Nishioka, Tobias Schulze, Michael Stravs, Hiroshi Tsugawa, Fumio Matsuda, Emma L Schymanski.
  Nucleic Acids Research (2025) | code

• mineMS2: annotation of spectral libraries with exact fragmentation patterns [2025]
  Delabriere, A., Gianfrotta, C., Dechaumet, S. et al.
  J Cheminform 17, 111 (2025) | code

• AnnoMe: A python package for MS/MS spectra classification [2025]
  bueschl christoph, Rypar T, Molcanova L, Markus J, Seidl B, Doppler M, et al.
  ChemRxiv. (2025) | code

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

• Tandem mass spectrum prediction for small molecules using graph transformers [2024]
  Young, A., Rost, 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 Rost, 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

• NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra [2025]
  Federico Ottomano, Yingzhen Li, Alex M. Ganose.
  arXiv:2512.19733 (2025) | code

• Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra [2025]
  Xiong, Z., Zhang, Y., Alauddin, F., Cheng, C. X., An, J. S., Seyedsayamdost, M. R., & Zhong, E. D.
  NeurIPS 2025 (2025)

• Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy [2025]
  Rowlands, J. Benji, Lina Jonsson, Jonathan Goodman, Peter Howe, Werngard Czechtizky, Tomas Leek, and Richard James Lewis.
  Chem. Sci. (2025) | data

• NMRMind: A Transformer-Based Model Enabling the Elucidation from Multidimensional NMR to Structures [2025]
  Xi Xue, Hanyu Sun, Jingying Sun, Luc Patiny, Xiangying Liu, Kai Chen, Jingjie Yan, Liangning Li, Xue Liu, Shu Xu, Dongming Zhang, Yafeng Deng, Yingda Zang, Yaling Gong, Jie Ma, and Xiaojian Wang.
  Anal. Chem. (2025) | code

• Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics [2025]
  Mandzhieva, Iuliia, Franziska Theiss, Xingtao He, Adam Ortmeier, Anuja Koirala, Stephen J. McBride, Stephen J. DeVience, Matthew S. Rosen, Volker Blum, and Thomas Theis.
  J. Chem. Inf. Model. (2025) | code

• 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

• Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model [2025]
  Priessner, Martin, Richard J. Lewis, Isak Lemurell, Magnus J. Johansson, JonathanM Goodman, Jon Paul Janet, and Anna Tomberg.
  Angewandte Chemie (2025) | code| Zenodo

• 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