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

arXiv:2609.14360 · cs.LG · Submitted 2026-09-13 · Read on arXiv

cs.LG

Submitted: 2026-09-13

Updated: 2026-09-21

Comments: 16 pages, 7 figures, 3 tables. Supplementary information: 17 pages, 5 figures and 10 tables, provided as an ancillary PDF. Preprint

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Transformer — 9× in this paper · explained in 2 episodes
• Robustness — 8× in this paper · explained in 5 episodes
• Calibration — 7× in this paper · explained in 7 episodes
• Consistency — 7× in this paper · explained in 3 episodes
• AUROC — 4× in this paper · explained in 2 episodes
• Accuracy — 4× in this paper · explained in 1 episode
• Mixture-of-Experts (MoE) — 3× in this paper · explained in 7 episodes
• Contrastive Learning — 2× in this paper · explained in 5 episodes
• Embeddings — 2× in this paper · explained in 2 episodes
• Trace — 2× in this paper · explained in 2 episodes
• Ablation — 1× in this paper · explained in 1 episode
• Alignment — 1× in this paper · explained in 1 episode
• Artificial Intelligence (AI) — 1× in this paper · explained in 2 episodes
• Benchmark — 1× in this paper · explained in 2 episodes
• Core — 1× in this paper · explained in 2 episodes
• Data Augmentation — 1× in this paper · explained in 7 episodes
• Foundation Model — 1× in this paper · explained in 3 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes
• Generative Model — 1× in this paper · explained in 2 episodes
• Multimodal Fusion — 1× in this paper · explained in 3 episodes
• Verification — 1× in this paper · explained in 2 episodes

Sources

• ChemBERTa-2: Towards Chemical Foundation Models

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