提出双专家协同模型,解决药物靶点相互作用预测中的数据与标签稀缺问题。
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction
- 分设内在与外在数据专家,按样本自适应融合
- 双专家互监督,利用海量无标签数据弥补标签不足
- 在多种稀缺场景下均显著优于现有方法,最高提升53.53%
药物-靶点相互作用预测(DTI)在药物发现和临床应用中至关重要。当前主要使用两类输入数据:内在数据反映药物或靶点的结构构成,外在数据反映其与其他生物实体的关系。然而,对某些药物或靶点,尤其是不常见或新发现的,这两类数据均可能稀缺;此外,特定交互类型的真值标签也常不足。为此,我们提出首个针对输入数据和/或标签稀缺的DTI预测方法。为使模型在仅一种数据视角可用时仍有效,设计两个独立专家分别处理内在与外在数据,并根据样本动态融合。为进一步实现两视角互补并缓解标签稀缺,两专家通过相互监督机制协同工作,挖掘大量未标注数据。在三个真实世界数据集上,不同稀缺程度下的实验表明,本模型显著且稳定地超越现有方法,最大提升达53.53%。即使在无数据稀缺条件下,性能仍优于当前主流方法。
原文摘要 · Abstract (English)
Drug-target interaction prediction (DTI) is essential in various applications including drug discovery and clinical application. There are two perspectives of input data widely used in DTI prediction: Intrinsic data represents how drugs or targets are constructed, and extrinsic data represents how drugs or targets are related to other biological entities. However, any of the two perspectives of input data can be scarce for some drugs or targets, especially for those unpopular or newly discovered. Furthermore, ground-truth labels for specific interaction types can also be scarce. Therefore, we propose the first method to tackle DTI prediction under input data and/or label scarcity. To make our model functional when only one perspective of input data is available, we design two separate experts to process intrinsic and extrinsic data respectively and fuse them adaptively according to different samples. Furthermore, to make the two perspectives complement each other and remedy label scarcity, two experts synergize with each other in a mutually supervised way to exploit the enormous unlabeled data. Extensive experiments on 3 real-world datasets under different extents of input data scarcity and/or label scarcity demonstrate our model outperforms states of the art significantly and steadily, with a maximum improvement of 53.53%. We also test our model without any data scarcity and it still outperforms current methods.
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