Automating embedded analysis capabilities and managing software complexity in multiphysics simulation part I: template-based generic programming

An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++ language to transform a given calculation into one that can compute a variety of additional quantities that are necessary for many state-of-the-art simulation and analysis algorithms. An approach for incorporating these ideas into complex simulation codes through general graph-based assembly is also presented. These ideas have been implemented within a set of packages in the Trilinos framework and are demonstrated on a simple problem from chemical engineering

Recurrent backpropagation and the dynamical approach to adaptive neural computation

Error backpropagation in feedforward neural network models is a popular learning algorithm that has its roots in nonlinear estimation and optimization. It is being used routinely to calculate error gradients in nonlinear systems with hundreds of thousands of parameters. However, the classical architecture for backpropagation has severe restrictions. The extension of backpropagation to networks with recurrent connections will be reviewed. It is now possible to efficiently compute the error gradients for networks that have temporal dynamics, which opens applications to a host of problems in systems identification and control

Differentiable Programming Tensor Networks

Differentiable programming is a fresh programming paradigm which composes parameterized algorithmic components and trains them using automatic differentiation (AD). The concept emerges from deep learning but is not only limited to training neural networks. We present theory and practice of programming tensor network algorithms in a fully differentiable way. By formulating the tensor network algorithm as a computation graph, one can compute higher order derivatives of the program accurately and efficiently using AD. We present essential techniques to differentiate through the tensor networks contractions, including stable AD for tensor decomposition and efficient backpropagation through fixed point iterations. As a demonstration, we compute the specific heat of the Ising model directly by taking the second order derivative of the free energy obtained in the tensor renormalization group calculation. Next, we perform gradient based variational optimization of infinite projected entangled pair states for quantum antiferromagnetic Heisenberg model and obtain start-of-the-art variational energy and magnetization with moderate efforts. Differentiable programming removes laborious human efforts in deriving and implementing analytical gradients for tensor network programs, which opens the door to more innovations in tensor network algorithms and applications.Comment: Typos corrected, discussion and refs added; revised version accepted for publication in PRX. Source code available at https://github.com/wangleiphy/tensorgra

Numerical Analysis

Acknowledgements: This article will appear in the forthcoming Princeton Companion to Mathematics, edited by Timothy Gowers with June Barrow-Green, to be published by Princeton University Press.\ud \ud In preparing this essay I have benefitted from the advice of many colleagues who corrected a number of errors of fact and emphasis. I have not always followed their advice, however, preferring as one friend put it, to "put my head above the parapet". So I must take full responsibility for errors and omissions here.\ud \ud With thanks to: Aurelio Arranz, Alexander Barnett, Carl de Boor, David Bindel, Jean-Marc Blanc, Mike Bochev, Folkmar Bornemann, Richard Brent, Martin Campbell-Kelly, Sam Clark, Tim Davis, Iain Duff, Stan Eisenstat, Don Estep, Janice Giudice, Gene Golub, Nick Gould, Tim Gowers, Anne Greenbaum, Leslie Greengard, Martin Gutknecht, Raphael Hauser, Des Higham, Nick Higham, Ilse Ipsen, Arieh Iserles, David Kincaid, Louis Komzsik, David Knezevic, Dirk Laurie, Randy LeVeque, Bill Morton, John C Nash, Michael Overton, Yoshio Oyanagi, Beresford Parlett, Linda Petzold, Bill Phillips, Mike Powell, Alex Prideaux, Siegfried Rump, Thomas Schmelzer, Thomas Sonar, Hans Stetter, Gil Strang, Endre Süli, Defeng Sun, Mike Sussman, Daniel Szyld, Garry Tee, Dmitry Vasilyev, Andy Wathen, Margaret Wright and Steve Wright