Estimating Local Function Complexity via Mixture of Gaussian Processes

Real world data often exhibit inhomogeneity, e.g., the noise level, the sampling distribution or the complexity of the target function may change over the input space. In this paper, we try to isolate local function complexity in a practical, robust way. This is achieved by first estimating the locally optimal kernel bandwidth as a functional relationship. Specifically, we propose Spatially Adaptive Bandwidth Estimation in Regression (SABER), which employs the mixture of experts consisting of multinomial kernel logistic regression as a gate and Gaussian process regression models as experts. Using the locally optimal kernel bandwidths, we deduce an estimate to the local function complexity by drawing parallels to the theory of locally linear smoothing. We demonstrate the usefulness of local function complexity for model interpretation and active learning in quantum chemistry experiments and fluid dynamics simulations.Comment: 19 pages, 16 figure

Compositional optimization of hard-magnetic phases with machine-learning models

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build kernel-based ML models to predict optimal chemical compositions for new permanent magnets, which are key components in many green-energy technologies. The magnetic-property data used for training and testing the ML models are obtained from a combinatorial high-throughput screening based on density-functional theory calculations. Our straightforward choice of describing the different configurations enables the subsequent use of the ML models for compositional optimization and thereby the prediction of promising substitutes of state-of-the-art magnetic materials like Nd$_2$Fe$_{14}$B with similar intrinsic hard-magnetic properties but a lower amount of critical rare-earth elements.Comment: 12 pages, 6 figure

Training Echo State Networks with Regularization through Dimensionality Reduction

In this paper we introduce a new framework to train an Echo State Network to predict real valued time-series. The method consists in projecting the output of the internal layer of the network on a space with lower dimensionality, before training the output layer to learn the target task. Notably, we enforce a regularization constraint that leads to better generalization capabilities. We evaluate the performances of our approach on several benchmark tests, using different techniques to train the readout of the network, achieving superior predictive performance when using the proposed framework. Finally, we provide an insight on the effectiveness of the implemented mechanics through a visualization of the trajectory in the phase space and relying on the methodologies of nonlinear time-series analysis. By applying our method on well known chaotic systems, we provide evidence that the lower dimensional embedding retains the dynamical properties of the underlying system better than the full-dimensional internal states of the network

A comparative study of calibration methods for low-cost ozone sensors in IoT platforms

© 2019 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes,creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works.This paper shows the result of the calibration process of an Internet of Things platform for the measurement of tropospheric ozone (O 3 ). This platform, formed by 60 nodes, deployed in Italy, Spain, and Austria, consisted of 140 metal–oxide O 3 sensors, 25 electro-chemical O 3 sensors, 25 electro-chemical NO 2 sensors, and 60 temperature and relative humidity sensors. As ozone is a seasonal pollutant, which appears in summer in Europe, the biggest challenge is to calibrate the sensors in a short period of time. In this paper, we compare four calibration methods in the presence of a large dataset for model training and we also study the impact of a limited training dataset on the long-range predictions. We show that the difficulty in calibrating these sensor technologies in a real deployment is mainly due to the bias produced by the different environmental conditions found in the prediction with respect to those found in the data training phase.Peer ReviewedPostprint (author's final draft

Learning Surrogate Models of Document Image Quality Metrics for Automated Document Image Processing

Computation of document image quality metrics often depends upon the availability of a ground truth image corresponding to the document. This limits the applicability of quality metrics in applications such as hyperparameter optimization of image processing algorithms that operate on-the-fly on unseen documents. This work proposes the use of surrogate models to learn the behavior of a given document quality metric on existing datasets where ground truth images are available. The trained surrogate model can later be used to predict the metric value on previously unseen document images without requiring access to ground truth images. The surrogate model is empirically evaluated on the Document Image Binarization Competition (DIBCO) and the Handwritten Document Image Binarization Competition (H-DIBCO) datasets