While regression tasks aim at interpolating a relation on the entire input space, they often have to be solved with a limited amount of training data. Still, if the hypothesis functions can be sketched well with the data, one can hope for identifying a generalizing model. In this work, we introduce with the Neural Restricted Isometry Property (NeuRIP) a uniform concentration event, in which all shallow $\mathrm{ReLU}$ networks are sketched with the same quality. To derive the sample complexity for achieving NeuRIP, we bound the covering numbers of the networks in the Sub-Gaussian metric and apply chaining techniques. In case of the NeuRIP event, we then provide bounds on the expected risk, which hold for networks in any sublevel set of the empirical risk. We conclude that all networks with sufficiently small empirical risk generalize uniformly.
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine learning can reduce these costs, often by orders of magnitude, by interpolating between reference simulations. This requires representations that describe any molecule or material and support interpolation. We comprehensively review and discuss current representations and relations between them, using a unified mathematical framework based on many-body functions, group averaging, and tensor products. For selected state-of-the-art representations, we compare energy predictions for organic molecules, binary alloys, and Al-Ga-In sesquioxides in numerical experiments controlled for data distribution, regression method, and hyper-parameter optimization.
Given observations of a physical system, identifying the underlying non-linear governing equation is a fundamental task, necessary both for gaining understanding and generating deterministic future predictions. Of most practical relevance are automated approaches to theory building that scale efficiently for complex systems with many degrees of freedom. To date, available scalable methods aim at a data-driven interpolation, without exploiting or offering insight into fundamental underlying physical principles, such as locality of interactions. In this work, we show that various physical constraints can be captured via tensor network based parameterizations for the governing equation, which naturally ensures scalability. In addition to providing analytic results motivating the use of such models for realistic physical systems, we demonstrate that efficient rank-adaptive optimization algorithms can be used to learn optimal tensor network models without requiring a~priori knowledge of the exact tensor ranks. As such, we provide a physics-informed approach to recovering structured dynamical laws from data, which adaptively balances the need for expressivity and scalability.