# Robust small-molecule identification from incomplete, degraded, and inconsistent spectra using multimodal mixed-condition training

arXiv: https://arxiv.org/abs/2609.14360 · HTML: https://mlsanity.com/paper/2609.14360/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 6 of its 42 references that are in the map.
- First posted on arXiv 13 Sep 2026.

## Builds on (most cited first, 6 of 6)

- [On Calibration of Modern Neural Networks](https://mlsanity.com/paper/1706.04599/) (2017)
- [Outrageously Large Neural Networks: The Sparsely-Gated Mixture-of-Experts Layer](https://mlsanity.com/paper/1701.06538/) (2017)
- [Switch Transformers: Scaling to Trillion Parameter Models with Simple and Efficient Sparsity](https://mlsanity.com/paper/2101.03961/) (2021)
- [ChemBERTa-2: Towards Chemical Foundation Models](https://mlsanity.com/paper/2209.01712/) (2022)
- [Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry](https://mlsanity.com/paper/2407.17492/) (2024)
- [A Transformer Based Generative Chemical Language AI Model for Structural Elucidation of Organic Compounds](https://mlsanity.com/paper/2410.14719/) (2024)

## Abstract (arXiv)

Reliable small-molecule identification often requires complementary evidence from multiple spectroscopic measurements. In practice, however, spectra may be unavailable, degraded by measurement-related variations, or even incorrectly associated with a sample, thereby hindering accurate molecular identification. Herein, we propose a multimodal mixed-condition training strategy that accommodates missing, degraded, and mismatched measurements for small-molecule structure identification. The strategy incorporates chemical and spectroscopic knowledge through predefined missing-input configurations, modality-specific spectral perturbations, and chemically informed spectrum replacements. Models were trained on 635,441 samples comprising mass spectrometry (MS), infrared (IR), and nuclear magnetic resonance (NMR) simulated spectra from the Multimodal Spectroscopic Dataset (MSSD). They were then systematically evaluated on 79,462 held-out samples across 30 views designed to represent variations in spectra. A controlled comparison of complete-input and mixed-condition training under concatenation and mixture-of-experts (MoE) fusion showed that the training strategy was the principal source of improvement. For MoE, mixed-condition training increased the mean reciprocal rank (MRR) by 6.08% (from 0.9203 to 0.9763) and the top-1 molecular identification rate by 7.67% (from 89.50% to 96.36%). Notably, under single-modality inputs, IR MRR increased 2.15-fold (from 0.4337 to 0.9307), while MS MRR increased 2.31-fold (from 0.3711 to 0.8575). With the proposed strategy, complete-input performance remained high, while sample-level mismatch detection also improved. Together, these results highlight the potential of multimodal mixed-condition training for practical molecular identification by explicitly addressing incomplete, degraded, and mismatched measurements encountered in real-world analysis.