Towards understanding how attention mechanism works in deep learning

Attention mechanism has been extensively integrated within mainstream neural network architectures, such as Transformers and graph attention networks. Yet, its underlying working principles remain somewhat elusive. What is its essence? Are there any connections between it and traditional machine learning algorithms? In this study, we inspect the process of computing similarity using classic metrics and vector space properties in manifold learning, clustering, and supervised learning. We identify the key characteristics of similarity computation and information propagation in these methods and demonstrate that the self-attention mechanism in deep learning adheres to the same principles but operates more flexibly and adaptively. We decompose the self-attention mechanism into a learnable pseudo-metric function and an information propagation process based on similarity computation. We prove that the self-attention mechanism converges to a drift-diffusion process through continuous modeling provided the pseudo-metric is a transformation of a metric and certain reasonable assumptions hold. This equation could be transformed into a heat equation under a new metric. In addition, we give a first-order analysis of attention mechanism with a general pseudo-metric function. This study aids in understanding the effects and principle of attention mechanism through physical intuition. Finally, we propose a modified attention mechanism called metric-attention by leveraging the concept of metric learning to facilitate the ability to learn desired metrics more effectively. Experimental results demonstrate that it outperforms self-attention regarding training efficiency, accuracy, and robustness.