Automatic Differentiation of Algorithms for Machine Learning

Automatic differentiation---the mechanical transformation of numeric computer programs to calculate derivatives efficiently and accurately---dates to the origin of the computer age. Reverse mode automatic differentiation both antedates and generalizes the method of backwards propagation of errors used in machine learning. Despite this, practitioners in a variety of fields, including machine learning, have been little influenced by automatic differentiation, and make scant use of available tools. Here we review the technique of automatic differentiation, describe its two main modes, and explain how it can benefit machine learning practitioners. To reach the widest possible audience our treatment assumes only elementary differential calculus, and does not assume any knowledge of linear algebra.Comment: 7 pages, 1 figur

On the Equivalence of Forward Mode Automatic Differentiation and Symbolic Differentiation

We show that forward mode automatic differentiation and symbolic differentiation are equivalent in the sense that they both perform the same operations when computing derivatives. This is in stark contrast to the common claim that they are substantially different. The difference is often illustrated by claiming that symbolic differentiation suffers from "expression swell" whereas automatic differentiation does not. Here, we show that this statement is not true. "Expression swell" refers to the phenomenon of a much larger representation of the derivative as opposed to the representation of the original function

Automatic Differentiation Tools in Optimization Software

We discuss the role of automatic differentiation tools in optimization software. We emphasize issues that are important to large-scale optimization and that have proved useful in the installation of nonlinear solvers in the NEOS Server. Our discussion centers on the computation of the gradient and Hessian matrix for partially separable functions and shows that the gradient and Hessian matrix can be computed with guaranteed bounds in time and memory requirementsComment: 11 page

Forward-Mode Automatic Differentiation in Julia

We present ForwardDiff, a Julia package for forward-mode automatic differentiation (AD) featuring performance competitive with low-level languages like C++. Unlike recently developed AD tools in other popular high-level languages such as Python and MATLAB, ForwardDiff takes advantage of just-in-time (JIT) compilation to transparently recompile AD-unaware user code, enabling efficient support for higher-order differentiation and differentiation using custom number types (including complex numbers). For gradient and Jacobian calculations, ForwardDiff provides a variant of vector-forward mode that avoids expensive heap allocation and makes better use of memory bandwidth than traditional vector mode. In our numerical experiments, we demonstrate that for nontrivially large dimensions, ForwardDiff's gradient computations can be faster than a reverse-mode implementation from the Python-based autograd package. We also illustrate how ForwardDiff is used effectively within JuMP, a modeling language for optimization. According to our usage statistics, 41 unique repositories on GitHub depend on ForwardDiff, with users from diverse fields such as astronomy, optimization, finite element analysis, and statistics. This document is an extended abstract that has been accepted for presentation at the AD2016 7th International Conference on Algorithmic Differentiation.Comment: 4 page

Automatic Differentiation Variational Inference

Probabilistic modeling is iterative. A scientist posits a simple model, fits it to her data, refines it according to her analysis, and repeats. However, fitting complex models to large data is a bottleneck in this process. Deriving algorithms for new models can be both mathematically and computationally challenging, which makes it difficult to efficiently cycle through the steps. To this end, we develop automatic differentiation variational inference (ADVI). Using our method, the scientist only provides a probabilistic model and a dataset, nothing else. ADVI automatically derives an efficient variational inference algorithm, freeing the scientist to refine and explore many models. ADVI supports a broad class of models-no conjugacy assumptions are required. We study ADVI across ten different models and apply it to a dataset with millions of observations. ADVI is integrated into Stan, a probabilistic programming system; it is available for immediate use

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

TMB: Automatic Differentiation and Laplace Approximation

TMB is an open source R package that enables quick implementation of complex nonlinear random effect (latent variable) models in a manner similar to the established AD Model Builder package (ADMB, admb-project.org). In addition, it offers easy access to parallel computations. The user defines the joint likelihood for the data and the random effects as a C++ template function, while all the other operations are done in R; e.g., reading in the data. The package evaluates and maximizes the Laplace approximation of the marginal likelihood where the random effects are automatically integrated out. This approximation, and its derivatives, are obtained using automatic differentiation (up to order three) of the joint likelihood. The computations are designed to be fast for problems with many random effects (~10^6) and parameters (~10^3). Computation times using ADMB and TMB are compared on a suite of examples ranging from simple models to large spatial models where the random effects are a Gaussian random field. Speedups ranging from 1.5 to about 100 are obtained with increasing gains for large problems. The package and examples are available at http://tmb-project.org

A Review of automatic differentiation and its efficient implementation

Derivatives play a critical role in computational statistics, examples being Bayesian inference using Hamiltonian Monte Carlo sampling and the training of neural networks. Automatic differentiation is a powerful tool to automate the calculation of derivatives and is preferable to more traditional methods, especially when differentiating complex algorithms and mathematical functions. The implementation of automatic differentiation however requires some care to insure efficiency. Modern differentiation packages deploy a broad range of computational techniques to improve applicability, run time, and memory management. Among these techniques are operation overloading, region based memory, and expression templates. There also exist several mathematical techniques which can yield high performance gains when applied to complex algorithms. For example, semi-analytical derivatives can reduce by orders of magnitude the runtime required to numerically solve and differentiate an algebraic equation. Open problems include the extension of current packages to provide more specialized routines, and efficient methods to perform higher-order differentiation.Comment: 32 pages, 5 figures, submitted for publication. WIREs Data Mining Knowl Discov, March 201