ALGEBRAIC MACHINE LEARNING WITH AN APPLICATION TO CHEMISTRY.

As data used in scientific applications become more complex, studying the geometry and topology of data has become an increasingly prevalent part of data analysis. This can be seen for example with the growing interest in topological tools such as persistent homology. However, on the one hand, topological tools are inherently limited to providing only coarse information about the underlying space of the data. On the other hand, more geometric approaches rely predominantly on the manifold hypothesis which asserts that the underlying space is a smooth manifold. This assumption fails for many physical models where the underlying space contains singularities. In this paper, we develop a machine learning pipeline that captures finegrain geometric information without having to rely on any smoothness assumptions. Our approach involves working within the scope of algebraic geometry and algebraic varieties instead of differential geometry and smooth manifolds. In the setting of the variety hypothesis, the learning problem becomes to find the underlying variety using sample data. We cast this learning problem into a Maximum A Posteriori optimization problem which we solve in terms of an eigenvalue computation. Having found the underlying variety, we explore the use of Gröbner bases and numerical methods to reveal information about its geometry. In particular, we propose a heuristic for numerically detecting points lying near the singular locus of the underlying variety. [ABSTRACT FROM AUTHOR]