Kernel density matrices for probabilistic deep learning

Abstract This paper introduces a novel approach to probabilistic deep learning, kernel density matrices, which provide a simpler yet effective mechanism for representing joint probability distributions of both continuous and discrete random variables. In quantum mechanics, a density matrix is the most general way to describe the state of a quantum system. This work extends the concept of density matrices by allowing them to be defined in a reproducing kernel Hilbert space. This abstraction allows the construction of differentiable models for density estimation, inference, and sampling, and enables their integration into end-to-end deep neural models. In doing so, we provide a versatile representation of marginal and joint probability distributions that allows us to develop a differentiable, compositional, and reversible inference procedure that covers a wide range of machine learning tasks, including density estimation, discriminative learning, and generative modeling. The broad applicability of the framework is illustrated by two examples: an image classification model that can be naturally transformed into a conditional generative model, and a model for learning with label proportions that demonstrates the framework’s ability to deal with uncertainty in the training samples. The framework is implemented as a library and is available at: https://github.com/fagonzalezo/kdm .