{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T08:17:42Z","timestamp":1781770662353,"version":"3.54.5"},"publisher-location":"California","reference-count":0,"publisher":"International Joint Conferences on Artificial Intelligence Organization","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2025,9]]},"abstract":"<jats:p>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\u2014termed Spectroscopy Machine Learning (SpectraML)\u2014remains 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\u2014from early pattern recognition to the latest foundation models capable of advanced reasoning\u2014and 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.<\/jats:p>","DOI":"10.24963\/ijcai.2025\/1160","type":"proceedings-article","created":{"date-parts":[[2025,9,19]],"date-time":"2025-09-19T08:10:40Z","timestamp":1758269440000},"page":"10445-10454","source":"Crossref","is-referenced-by-count":9,"title":["Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond"],"prefix":"10.24963","author":[{"given":"Kehan","family":"Guo","sequence":"first","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yili","family":"Shen","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gisela Abigail","family":"Gonzalez-Montiel","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yue","family":"Huang","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yujun","family":"Zhou","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mihir","family":"Surve","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhichun","family":"Guo","sequence":"additional","affiliation":[{"name":"University of Washington"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Payel","family":"Das","sequence":"additional","affiliation":[{"name":"IBM"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nitesh V.","family":"Chawla","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olaf","family":"Wiest","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiangliang","family":"Zhang","sequence":"additional","affiliation":[{"name":"University of Notre Dame"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"10584","event":{"name":"Thirty-Fourth International Joint Conference on Artificial Intelligence {IJCAI-25}","theme":"Artificial Intelligence","location":"Montreal, Canada","acronym":"IJCAI-2025","number":"34","sponsor":["International Joint Conferences on Artificial Intelligence Organization (IJCAI)"],"start":{"date-parts":[[2025,8,16]]},"end":{"date-parts":[[2025,8,22]]}},"container-title":["Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence"],"original-title":[],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T11:36:19Z","timestamp":1758627379000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.ijcai.org\/proceedings\/2025\/1160"}},"subtitle":[],"proceedings-subject":"Artificial Intelligence Research Articles","short-title":[],"issued":{"date-parts":[[2025,9]]},"references-count":0,"URL":"https:\/\/doi.org\/10.24963\/ijcai.2025\/1160","relation":{},"subject":[],"published":{"date-parts":[[2025,9]]}}}