Automatic differentiation in machine learning: a survey

Derivatives, mostly in the form of gradients and Hessians, are ubiquitous in machine learning. Automatic differentiation (AD), also called algorithmic differentiation or simply "autodiff", is a family of techniques similar to but more general than backpropagation for efficiently and accurately evaluating derivatives of numeric functions expressed as computer programs. AD is a small but established field with applications in areas including computational fluid dynamics, atmospheric sciences, and engineering design optimization. Until very recently, the fields of machine learning and AD have largely been unaware of each other and, in some cases, have independently discovered each other's results. Despite its relevance, general-purpose AD has been missing from the machine learning toolbox, a situation slowly changing with its ongoing adoption under the names "dynamic computational graphs" and "differentiable programming". We survey the intersection of AD and machine learning, cover applications where AD has direct relevance, and address the main implementation techniques. By precisely defining the main differentiation techniques and their interrelationships, we aim to bring clarity to the usage of the terms "autodiff", "automatic differentiation", and "symbolic differentiation" as these are encountered more and more in machine learning settings.Comment: 43 pages, 5 figure

An efficient null space inexact Newton method for hydraulic simulation of water distribution networks

Null space Newton algorithms are efficient in solving the nonlinear equations arising in hydraulic analysis of water distribution networks. In this article, we propose and evaluate an inexact Newton method that relies on partial updates of the network pipes' frictional headloss computations to solve the linear systems more efficiently and with numerical reliability. The update set parameters are studied to propose appropriate values. Different null space basis generation schemes are analysed to choose methods for sparse and well-conditioned null space bases resulting in a smaller update set. The Newton steps are computed in the null space by solving sparse, symmetric positive definite systems with sparse Cholesky factorizations. By using the constant structure of the null space system matrices, a single symbolic factorization in the Cholesky decomposition is used multiple times, reducing the computational cost of linear solves. The algorithms and analyses are validated using medium to large-scale water network models.Comment: 15 pages, 9 figures, Preprint extension of Abraham and Stoianov, 2015 (https://dx.doi.org/10.1061/(ASCE)HY.1943-7900.0001089), September 2015. Includes extended exposition, additional case studies and new simulations and analysi