arXiv:2608.25893cs.LG2026-08

一个分子基础模型可通用到多种嗅觉任务,无需重新训练。

A General-Purpose Molecular Foundation Model Transfers Across Diverse Olfactory Tasks

论文配图:A General-Purpose Molecular Foundation Model Transfers Across Diverse Olfactory Tasks
图 1 · 摘自论文原文
  • 用单一嗅觉任务微调分子模型,学习通用表征。
  • 在四个下游任务中表现优于或相当现有方法。
  • 三维分子表示能区分镜像分子,适合化学与感知研究者。

基础模型已改变分子性质预测,但尚不清楚:在一个标准嗅觉任务上微调的分子基础模型,能否在多样化的机器嗅觉问题中实现跨任务迁移。我们通过在GS-LF基准上微调Uni-Mol2进行多标签气味描述符预测,并在无需额外深度学习训练的情况下,评估其在四个互补下游任务中的表现:跨数据集气味描述符预测、有味与无味分类、对映体评估以及气味混合物可区分性判断。微调后的模型在主基准GS-LF上达到或超越当前最优嗅觉专用基线,且在所有下游任务中均保持稳定性能。对映体分析表明,三维分子表示可区分镜像分子,而二维图模型无法做到这一点;尽管准确预测立体化学的感知后果仍是开放挑战。这些结果支持‘一次训练、多任务迁移’的机器嗅觉范式,表明化学预训练的分子表征是可迁移嗅觉预测的良好基础。

原文摘要 · Abstract (English)

Foundation models have transformed molecular property prediction, yet it remains unclear whether a molecular foundation model, fine-tuned on a single canonical olfactory prediction task, can learn representations that transfer across diverse machine olfaction problems. We investigate this question by fine-tuning Uni-Mol2 on the GS-LF benchmark for multi-label odor descriptor prediction and evaluating the resulting model, without additional deep-learning training, on four complementary downstream settings: cross-dataset odor descriptor prediction, odorous-versus-odorless classification, enantiomer evaluation, and odor mixture discriminability. The fine-tuned model matches or exceeds the performance of the state-of-the-art olfaction-specific baseline on the primary GS-LF benchmark and consistently transfers across these downstream evaluations. The enantiomer analysis further shows that three-dimensional molecular representations distinguish mirror-image molecules in a way that two-dimensional graph models fundamentally cannot, although accurately predicting the perceptual consequences of stereochemistry remains an open challenge. Together, these results support a train-once, transfer-across-tasks paradigm for machine olfaction and suggest that chemically pretrained molecular representations provide a strong foundation for transferable olfactory prediction.

分子模型嗅觉预测迁移学习

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