PRISM is a bidirectional NMR foundation model. Paste your ¹H and ¹³C δ-lists and a molecular formula; receive a beam of candidate structures ranked by likelihood.
Peak-Resolved Integrative Spectral Model
PRISM is a transformer foundation model that translates ¹H and ¹³C NMR spectra into molecular structures, and back. Given a molecular formula and δ-lists, the model returns a beam of candidate SMILES ranked by log-probability; an optional reranking step prunes candidates whose atom counts disagree with the supplied formula.
This web interface accompanies the paper "From spectra to structure and back: PRISM, a bidirectional NMR foundation model" (Hoque & Glorius, 2026).
If PRISM is useful for your research, please cite:
@article{hoque2026prism,
author = {Hoque, Ajnabiul and Glorius, Frank},
title = {From spectra to structure and back:
PRISM, a bidirectional NMR foundation model},
journal = {Manuscript in preparation},
year = {2026}
}
Spotted a bug? Have a feature request? Want to collaborate? Drop a short note — your email is only used if you'd like a reply.
PRISM is a research demo. We log anonymized usage metrics so we can report adoption in our publications and prioritize improvements. Specifically:
We never store the NMR data you submit, the predicted SMILES, or any identifying information. Deletion of feedback can be requested by emailing the contact above.