Proceedings

Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond

Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel, Yue Huang, Yujun Zhou, Mihir Surve, Zhichun Guo, Payel Das, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang

Download BibTeX Cite

Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence. Survey Track. Pages 10445-10454.

https://doi.org/10.24963/ijcai.2025/1160

Keywords

  • Data Mining: DM: Applications
  • Knowledge Representation and Reasoning: KRR: Qualitative, geometric, spatial, and temporal reasoning

Abstract

The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data—termed Spectroscopy Machine Learning (SpectraML)—remains relatively underexplored. Modern spectroscopic techniques (MS, NMR, IR, Raman, UV-Vis) generate an ever-growing volume of high-dimensional data, creating a pressing need for automated and intelligent analysis beyond traditional expert-based workflows. In this survey, we provide a unified review of SpectraML, systematically examining state-of-the-art approaches for both forward tasks (molecule-to-spectrum prediction) and inverse tasks (spectrum-to-molecule inference). We trace the historical evolution of ML in spectroscopy—from early pattern recognition to the latest foundation models capable of advanced reasoning—and offer a taxonomy of representative neural architectures, including graph-based and transformer-based methods. Addressing key challenges such as data quality, multimodal integration, and computational scalability, we highlight emerging directions like synthetic data generation, large-scale pretraining, and few- or zero-shot learning. To foster reproducible research, we release an open-source repository containing curated datasets and code implementations. Our survey serves as a roadmap for researchers, guiding advancements at the intersection of spectroscopy and AI.

Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel, Yue Huang, Yujun Zhou, Mihir Surve, Zhichun Guo, Payel Das, Nitesh V. Chawla, Olaf Wiest, and Xiangliang Zhang. 2025. Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond. In Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence, IJCAI-25. IJCAI, 10445–10454. https://doi.org/10.24963/ijcai.2025/1160
Welcome Future Conferences AI Journal Division IJCAI Proceedings About IJCAI IJCAI Awards