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Established computational approaches are robust within their design scope, but direct spectra\u2010to\u2010structure models have relied largely on simulated spectra or narrow chemical subsets, limiting robustness on real data. We introduce PRISM (Peak\u2010Resolved Integrative Spectral Model), a unified transformer encoder\u2010decoder bridging experimental spectra and molecular structures bidirectionally:\n                    <jats:italic>spec2mol<\/jats:italic>\n                    translates\n                    <jats:sup>1<\/jats:sup>\n                    H and\n                    <jats:sup>13<\/jats:sup>\n                    C peak lists into SMILES strings, while\n                    <jats:italic>mol2spec<\/jats:italic>\n                    predicts full spectra from SMILES.\n                    <jats:italic>Spec2mol<\/jats:italic>\n                    integrates six chemistry\u2010aware modules that embed domain knowledge into learning. Trained on 1.19 million experimental NMR\u2013structure pairs spanning 49 atom types,\n                    <jats:italic>spec2mol<\/jats:italic>\n                    achieves 60.1% stereo\u2010aware (72.5% stereo\u2010unaware) top\u20101 exact match accuracy, 16.7 percentage points above the strongest published deep learning (DL) models under identical conditions on the same test set.\n                    <jats:italic>Mol2spec<\/jats:italic>\n                    attains\n                    <jats:sup>1<\/jats:sup>\n                    H MAE of 0.036\u00a0ppm and\n                    <jats:sup>13<\/jats:sup>\n                    C MAE of 0.358\u00a0ppm in under 0.3 s per molecule. Fine\u2010tuned on photochemical reactions,\n                    <jats:italic>spec2mol<\/jats:italic>\n                    achieved 69.2% (85.2%) top\u20101 accuracy on real spectra. Together, PRISM is a practical decision\u2010support system that proposes and ranks candidate structures for expert verification, and a fast forward predictor for reaction analysis and virtual screening. PRISM is freely available at\n                    <jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"https:\/\/prism.uni-muenster.de\/\">https:\/\/prism.uni\u2010muenster.de\/<\/jats:ext-link>\n                    .\n                  <\/jats:p>","DOI":"10.1002\/anie.7185622","type":"journal-article","created":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T03:49:54Z","timestamp":1792640994000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["PRISM, a Bidirectional NMR Foundation Model: From Peak List to Structure and Back"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9807-3061","authenticated-orcid":false,"given":"Ajnabiul","family":"Hoque","sequence":"first","affiliation":[{"name":"Organisch\u2010Chemisches\u2010Institut Universit\u00e4t M\u00fcnster  M\u00fcnster Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0648-956X","authenticated-orcid":false,"given":"Frank","family":"Glorius","sequence":"additional","affiliation":[{"name":"Organisch\u2010Chemisches\u2010Institut Universit\u00e4t M\u00fcnster  M\u00fcnster Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,21]]},"reference":[{"key":"e_1_2_10_2_1","volume-title":"High\u2010Resolution NMR Techniques in Organic Chemistry","author":"Claridge T. 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