用质谱图直接预测气味,无需分子结构
SCENT: Aligning Mass Spectra with Molecular Structure for Olfactory Perception

- 通过对比学习对齐质谱与分子结构嵌入
- 质谱预测气味准确率接近结构模型
- 适合无分子结构的实时嗅觉分析场景
从分子结构预测人类嗅觉感知已取得显著进展,但现有方法在推理时需明确化学结构,这在实际传感场景中难以实现。本文探索直接电子电离质谱(EI-MS)作为替代输入模态,可在秒级内获取具有化学信息的碎片指纹。提出Spectrum-to-Chemical Embedding alignmeNT(SCENT)框架,通过多模态对比学习将质谱表示与预训练的分子结构嵌入对齐,推理时仅需质谱数据。在多标签气味描述符预测任务上,SCENT显著优于仅使用质谱的基线模型,且性能接近基于结构的模型,尽管测试时无需显式分子结构。所学表征更贴近连续的人类感知评分,并能泛化到真实实验室测量的质谱数据,表明跨模态对齐是将分析谱图与化学语义关联的有效策略。
原文摘要 · Abstract (English)
Predicting human olfactory perception from molecular structure has seen remarkable progress, yet these approaches require explicit chemical structure at inference, which is not available in practical sensing settings. We address this gap by exploring direct electron ionization mass spectrometry (EI-MS), a sensing technique that acquires chemically informative fragmentation fingerprints in seconds, as an alternative input modality for olfactory prediction. We contribute Spectrum-to-Chemical Embedding alignmeNT (SCENT), a multi-modal contrastive learning framework that aligns EI-MS representations with pretrained chemical structure embeddings, while requiring only mass spectra at inference. On the multi-label odor descriptor prediction task, SCENT significantly outperforms MS-only baselines and achieves performance comparable to structure-based models, despite requiring no explicit molecular structure at test time. The learned representations also better approximate continuous human perceptual ratings and generalize to real-world lab-measured spectra, suggesting that cross-modal alignment is an effective strategy for grounding analytical spectra in chemical semantics.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。