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Proceedings of the ACM on Programming Languages
Automatic differentiation (AD) in reverse mode (RAD) is a central component of deep learning and other uses of large-scale optimization. Commonly used RAD algorithms such as backpropagation, however, are complex and stateful, hindering deep understanding, improvement, and parallel execution. This paper develops a simple, generalized AD algorithm calculated from a simple, natural specification. The general algorithm is then specialized by varying the representation of derivatives. In particular, applying well-known constructions to a naive representation yields two RAD algorithms that are far simpler than previously known. In contrast to commonly used RAD implementations, the algorithms defined here involve no graphs, tapes, variables, partial derivatives, or mutation. They are inherently parallel-friendly, correct by construction, and usable directly from an existing programming language with no need for new data types or programming style, thanks to use of an AD-agnostic compiler p...
Derivatives, mostly in the form of gradients and Hessians, are ubiquitous in machine learning. Automatic differentiation (AD) is a technique for calculating derivatives efficiently and accurately, established in fields such as computational fluid dynamics, nuclear engineering, and atmospheric sciences. Despite its advantages and use in other fields, machine learning practitioners have been little influenced by AD and make scant use of available tools. We survey the intersection of AD and machine learning, cover applications where AD has the potential to make a big impact, and report on the recent developments in the adoption this technique. We also aim to dispel some misconceptions that we think have impeded the widespread awareness of AD within the machine learning community.
ArXiv, 2015
As computational challenges in optimization and statistical inference grow ever harder, algorithms that utilize derivatives are becoming increasingly more important. The implementation of the derivatives that make these algorithms so powerful, however, is a substantial user burden and the practicality of these algorithms depends critically on tools like automatic differentiation that remove the implementation burden entirely. The Stan Math Library is a C++, reverse-mode automatic differentiation library designed to be usable, extensive and extensible, efficient, scalable, stable, portable, and redistributable in order to facilitate the construction and utilization of such algorithms. Usability is achieved through a simple direct interface and a cleanly abstracted functional interface. The extensive built-in library includes functions for matrix operations, linear algebra, differential equation solving, and most common probability functions. Extensibility derives from a straightforwa...
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.
Proceedings of the ACM on Programming Languages, 2019
Deep learning has seen tremendous success over the past decade in computer vision, machine translation, and gameplay. This success rests crucially on gradient-descent optimization and the ability to “learn” parameters of a neural network by backpropagating observed errors. However, neural network architectures are growing increasingly sophisticated and diverse, which motivates an emerging quest for even more general forms of differentiable programming, where arbitrary parameterized computations can be trained by gradient descent. In this paper, we take a fresh look at automatic differentiation (AD) techniques, and especially aim to demystify the reverse-mode form of AD that generalizes backpropagation in neural networks. We uncover a tight connection between reverse-mode AD and delimited continuations, which permits implementing reverse-mode AD purely via operator overloading and without managing any auxiliary data structures. We further show how this formulation of AD can be fruitf...
2010
In scientific computing, we often need to compute derivatives in various numerical methods. Automatic differentiation [1] is a method to automatically generate a program that computes derivatives, from the code that evaluates the function value. With that, people can focus on the core of their scientific problems, and avoid manually writing the code for derivative evaluations which is a tedious and time-consuming job.
arXiv (Cornell University), 2022
Using the notion of conservative gradient, we provide a simple model to estimate the computational costs of the backward and forward modes of algorithmic differentiation for a wide class of nonsmooth programs. The overhead complexity of the backward mode turns out to be independent of the dimension when using programs with locally Lipschitz semi-algebraic or definable elementary functions. This considerably extends Baur-Strassen's smooth cheap gradient principle. We illustrate our results by establishing fast backpropagation results of conservative gradients through feedforward neural networks with standard activation and loss functions. Nonsmooth backpropagation's cheapness contrasts with concurrent forward approaches, which have, to this day, dimensional-dependent worst-case overhead estimates. We provide further results suggesting the superiority of backward propagation of conservative gradients. Indeed, we relate the complexity of computing a large number of directional derivatives to that of matrix multiplication, and we show that finding two subgradients in the Clarke subdifferential of a function is an NP-hard problem.
arXiv (Cornell University), 2020
Differentiation lies at the core of many machine-learning algorithms, and is wellsupported by popular autodiff systems, such as TensorFlow and PyTorch. Originally, these systems have been developed to compute derivatives of differentiable functions, but in practice, they are commonly applied to functions with non-differentiabilities. For instance, neural networks using ReLU define nondifferentiable functions in general, but the gradients of losses involving those functions are computed using autodiff systems in practice. This status quo raises a natural question: are autodiff systems correct in any formal sense when they are applied to such non-differentiable functions? In this paper, we provide a positive answer to this question. Using counterexamples, we first point out flaws in oftenused informal arguments, such as: non-differentiabilities arising in deep learning do not cause any issues because they form a measure-zero set. We then investigate a class of functions, called PAP functions, that includes nearly all (possibly nondifferentiable) functions in deep learning nowadays. For these PAP functions, we propose a new type of derivatives, called intensional derivatives, and prove that these derivatives always exist and coincide with standard derivatives for almost all inputs. We also show that these intensional derivatives are what most autodiff systems compute or try to compute essentially. In this way, we formally establish the correctness of autodiff systems applied to non-differentiable functions.
It is commonly assumed that calculating third order information is too expensive for most applications. But we show that the directional derivative of the Hessian (D 3 f (x) · d) can be calculated at a cost proportional to that of a state-of-the-art method for calculating the Hessian matrix. We do this by first presenting a simple procedure for designing high order reverse methods and applying it to deduce several methods including a reverse method that calculates D 3 f (x)·d. We have implemented this method taking into account symmetry and sparsity, and successfully calculated this derivative for functions with a million variables. These results indicate that the use of third order information in a general nonlinear solver, such as Halley-Chebyshev methods, could be a practical alternative to Newton's method.
Higher-Order and Symbolic Computation, 2008
Automatic differentiation is a semantic transformation that applies the rules of differential calculus to source code. It thus transforms a computer program that computes a mathematical function into a program that computes the function and its derivatives. Derivatives play an important role in a wide variety of scientific computing applications, including numerical optimization, solution of nonlinear equations, sensitivity analysis, and nonlinear inverse problems. We describe the forward and reverse modes of automatic differentiation and provide a survey of implementation strategies. We describe some of the challenges in the implementation of automatic differentiation tools, with a focus on tools based on source transformation. We conclude with an overview of current research and future opportunities.
Control Problems in Industry, 1995
In this paper, we introduce automatic differentiation as a method for computing derivatives of large computer codes. After a brief discussion of methods of differentiating codes, we review automatic differentiation and introduce the ADIFOR automatic differentiation tool. We highlight some applications of ADIFOR to large industrial and scientific codes, and discuss the effectiveness and performance of our approach. Finally, we discuss sparsity in automatic differentiation and introduce the SparsLinC library. a F ( z ) '
2020
In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at this https URL
Lecture Notes in Computer Science, 2020
We present semantic correctness proofs of Automatic Differentiation (AD). We consider a forward-mode AD method on a higher order language with algebraic data types, and we characterise it as the unique structure preserving macro given a choice of derivatives for basic operations. We describe a rich semantics for differentiable programming, based on diffeological spaces. We show that it interprets our language, and we phrase what it means for the AD method to be correct with respect to this semantics. We show that our characterisation of AD gives rise to an elegant semantic proof of its correctness based on a gluing construction on diffeological spaces. We explain how this is, in essence, a logical relations argument. Finally, we sketch how the analysis extends to other AD methods by considering a continuation-based method.
1998
Differentiation is one of the fundamental problems in numerical mathemetics. The solution of many optimization problems and other applications require knowledge of the gradient, the Jacobian matrix, or the Hessian matrix of a given function.
Proceedings of the 5th international conference on Supercomputing - ICS '91, 1991
The numerical methods employed in the solution of many scienti c computing problems require the computation of rst-or second-order derivatives of a function f : R n ! R m. We present an approach that, given a serial C program for the computationof f (x), derives a parallel execution schedule for the computation of f and its derivatives in a completely automatic fashion. This is achieved by overloading the computation of f (x) in C++ to obtain a trace of the computations to be performed and then transforming this trace into a data ow graph for the computation of f (x). In addition to the computation of f (x), this graph also allows us to exactly and inexpensively compute derivates of f by the repeated use of the chain rule. Parallelism is exploited in two ways: rows or columns of derivative matrices can be computed by independent passes through the computational graph, and parallelism within the processing of this computational graph can be exploited by processing independent subgraphs concurrently. We present experimental results that show that good performance on shared-memory machines can be obtained by using a graph interpreter approach. We then present some ideas that are currently under development for improving computational granularity and for implementing parallelautomaticdi erentiationschemes in a portableand more e cient fashion.
Lecture Notes in Computational Science and Engineering, 2006
Backwards calculation of derivatives-sometimes called the reverse mode, the full adjoint method, or backpropagation, has been developed and applied in many fields. This paper reviews several strands of history, advanced capabilities and types of application-particularly those which are crucial to the development of brain-like capabilities in intelligent control and artificial intelligence.
Future Generation Computer Systems, 2005
The automatic generation of adjoints of mathematical models that are implemented as computer programs is receiving increased attention in the scientific and engineering communities. Reverse-mode automatic differentiation is of particular interest for large-scale optimization problems. It allows the computation of gradients at a small constant multiple of the cost for evaluating the objective function itself, independent of the number of input parameters. Source-to-source transformation tools apply simple differentiation rules to generate adjoint codes based on the adjoint version of every statement. In order to guarantee correctness, certain values that are computed and overwritten in the original program must be made available in the adjoint program. For their determination we introduce a static dataflow analysis called "to be recorded" analysis. Possible overestimation of this set must be kept minimal to get efficient adjoint codes. This efficiency is essential for the applicability of source-to-source transformation tools to real-world applications.
HAL (Le Centre pour la Communication Scientifique Directe), 2022
Using the notion of conservative gradient, we provide a simple model to estimate the computational costs of the backward and forward modes of algorithmic differentiation for a wide class of nonsmooth programs. The overhead complexity of the backward mode turns out to be independent of the dimension when using programs with locally Lipschitz semi-algebraic or definable elementary functions. This considerably extends Baur-Strassen's smooth cheap gradient principle. We illustrate our results by establishing fast backpropagation results of conservative gradients through feedforward neural networks with standard activation and loss functions. Nonsmooth backpropagation's cheapness contrasts with concurrent forward approaches, which have, to this day, dimensional-dependent worst-case overhead estimates. We provide further results suggesting the superiority of backward propagation of conservative gradients. Indeed, we relate the complexity of computing a large number of directional derivatives to that of matrix multiplication, and we show that finding two subgradients in the Clarke subdifferential of a function is an NP-hard problem.
Computer Physics Communications, 2009
We present a software library for numerically estimating first and second order partial derivatives of a function by finite differencing. Various truncation schemes are offered resulting in corresponding formulas that are accurate to order O (h), O (h 2 ), and O (h 4 ), h being the differencing step. The derivatives are calculated via forward, backward and central differences. Care has been taken that only feasible points are used in the case where bound constraints are imposed on the variables. The Hessian may be approximated either from function or from gradient values. There are three versions of the software: a sequential version, an OpenMP version for shared memory architectures and an MPI version for distributed systems (clusters). The parallel versions exploit the multiprocessing capability offered by computer clusters, as well as modern multi-core systems and due to the independent character of the derivative computation, the speedup scales almost linearly with the number of available processors/cores.
ArXiv, 2020
For a real function, automatic differentiation is such a standard algorithm used to efficiently compute its gradient, that it is integrated in various neural network frameworks. However, despite the recent advances in using complex functions in machine learning and the well-established usefulness of automatic differentiation, the support of automatic differentiation for complex functions is not as well-established and widespread as for real functions. In this work we propose an efficient and seamless scheme to implement automatic differentiation for complex functions, which is a compatible generalization of the current scheme for real functions. This scheme can significantly simplify the implementation of neural networks which use complex numbers.
Journal of Open Source Education
Most fields of scientific inquiry require the evaluation of derivatives to calculate and optimize quantities of interest. Automatic differentiation is a set of techniques that allow the differentiation of computer programs to machine precision without requiring full symbolic derivatives (Baydin et al., 2017; Griewank, 1989). The great success of machine learning algorithms, and neural networks in particular, was partly enabled by the celebrated backpropagation algorithm (Werbos, 1990), which is a special case of automatic differentiation. Given the rapidly increasing interest in algorithms that rely on automatic differentiation, and the evolution towards differential programming paradigms (Innes et al., 2019), it is important that students be taught the basics of this key family of algorithms. Automatic differentiation is a method of computing derivatives to machine precision based on the decomposition of functions into a series of elementary operations. These operations can be conceptualized as forming a graph structure. This graph can be traversed in the forward or reverse direction, giving rise to the two primary modes in automatic differentiation. The goal of the Auto-eD software and the accompanying lecture modules is to enhance students' understanding of automatic differentiation by helping them to visualize the underlying graph structure of the computations.
2020
Automatic differentiation, as implemented today, does not have a simple mathematical model adapted to the needs of modern machine learning. In this work we articulate the relationships between differentiation of programs as implemented in practice and differentiation of nonsmooth functions. To this end we provide a simple class of functions, a nonsmooth calculus, and show how they apply to stochastic approximation methods. We also evidence the issue of artificial critical points created by algorithmic differentiation and show how usual methods avoid these points with probability one.
Computers & Chemical Engineering, 1998
Numerical derivatives play an important role in many computations. In many applications, the cost associated with evaluation of numerical derivatives may be significant. Dramatic improvements in the speed of such calculations can be obtained through careful consideration of how these derivatives are computed. This paper reviews several ways in which numerical derivatives can be evaluated: hand-coding, finite difference approximations, reverse polish notation evaluation, symbolic differentiation, and automatic differentiation. It is concluded that automatic differentiation has significant advantages over all other approaches. Several ways of improving the efficiency of obtaining derivatives in an interpretive, symbolic environment are discussed. Example problems are compared to illustrate these improvements.
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