Spectro: A multi-modal approach for molecule elucidation using IR and NMR data
Bibliographic record
Abstract
Molecular structure elucidation is a crucial but fundamentally challenging step in the characterization of materials given the large number of possible structures. Here, we introduce Spectro, an innovative multi-modal approach for molecular elucidation that combines $\CNMR$ and $\HNMR$ NMR data with IR. Spectro translates the embedded representations of the spectra into molecular structures using the SELFIES notation. We employed a vision model for the embedded representation of the IR data, which was pretrained to detect relevant functional group peaks in the IR spectra achieving an F1 score of 91\%. For NMR data, we utilized LLM2Vec, treating the NMR spectra as text. This integration of multiple spectroscopic techniques allows Spectro to achieve an overall test accuracy of 93\% when trained jointly with the vision model for the IR spectra, and 82\% when trained with fixed embeddings. Our approach demonstrates the potential of multi-modal learning in tackling complex molecular characterization tasks.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.002 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.004 | 0.002 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".