7,455 research outputs found

    Efficient construction of linear models in materials modeling and applications to force constant expansions

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    Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression and feature selection approaches, the convergence behavior of these techniques, in particular with respect to thermodynamic properties is not well understood. Here, we therefore analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods, in particular in the context of FC extraction and the prediction of different thermodynamic properties. Generic feature selection algorithms such as recursive feature elimination with ordinary least-squares (OLS), automatic relevance determination regression, and the adaptive least absolute shrinkage and selection operator can yield physically sound models for systems with a modest number of degrees of freedom. For large unit cells with low symmetry and/or high-order expansions they come, however, with a non-negligible computational cost that can be more than two orders of magnitude higher than that of OLS. In such cases, OLS with cutoff selection provides a viable route as demonstrated here for both second-order FCs in large low-symmetry unit cells and high-order FCs in low-symmetry systems. While regression techniques are thus very powerful, they require well-tuned protocols. Here, the present work establishes guidelines for the design of protocols that are readily usable, e.g., in high-throughput and materials discovery schemes. Since the underlying algorithms are not specific to FC construction, the general conclusions drawn here also have a bearing on the construction of other linear models in physics and materials science.Comment: 15 pages, 12 figure

    Foothill: A Quasiconvex Regularization for Edge Computing of Deep Neural Networks

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    Deep neural networks (DNNs) have demonstrated success for many supervised learning tasks, ranging from voice recognition, object detection, to image classification. However, their increasing complexity might yield poor generalization error that make them hard to be deployed on edge devices. Quantization is an effective approach to compress DNNs in order to meet these constraints. Using a quasiconvex base function in order to construct a binary quantizer helps training binary neural networks (BNNs) and adding noise to the input data or using a concrete regularization function helps to improve generalization error. Here we introduce foothill function, an infinitely differentiable quasiconvex function. This regularizer is flexible enough to deform towards L1L_1 and L2L_2 penalties. Foothill can be used as a binary quantizer, as a regularizer, or as a loss. In particular, we show this regularizer reduces the accuracy gap between BNNs and their full-precision counterpart for image classification on ImageNet.Comment: Accepted in 16th International Conference of Image Analysis and Recognition (ICIAR 2019

    Extended Bayesian Information Criteria for Gaussian Graphical Models

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    Gaussian graphical models with sparsity in the inverse covariance matrix are of significant interest in many modern applications. For the problem of recovering the graphical structure, information criteria provide useful optimization objectives for algorithms searching through sets of graphs or for selection of tuning parameters of other methods such as the graphical lasso, which is a likelihood penalization technique. In this paper we establish the consistency of an extended Bayesian information criterion for Gaussian graphical models in a scenario where both the number of variables p and the sample size n grow. Compared to earlier work on the regression case, our treatment allows for growth in the number of non-zero parameters in the true model, which is necessary in order to cover connected graphs. We demonstrate the performance of this criterion on simulated data when used in conjunction with the graphical lasso, and verify that the criterion indeed performs better than either cross-validation or the ordinary Bayesian information criterion when p and the number of non-zero parameters q both scale with n
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