Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely-jointed and discrete worm-like chains. Bond movement is based on the discrete tractrix construction, which effects conformational changes that exactly preserve fixed-length constraints of all bonds. The algorithm reproduces known end-to-end distance distributions for simple, analytically tractable systems of cross-linked stiff and freely jointed polymers flawlessly, and is used to determine the effective persistence length of short bundles of semi-flexible worm-like chains, cross-linked to each other. It reveals a possible regulatory mechanism in bundled networks: the effective persistence of bundles is controlled by the linker density.Comment: 4 pages, 4 figure

“Dust in the wind...”, deep learning application to wind energy time series forecasting

To balance electricity production and demand, it is required to use different prediction techniques extensively. Renewable energy, due to its intermittency, increases the complexity and uncertainty of forecasting, and the resulting accuracy impacts all the different players acting around the electricity systems around the world like generators, distributors, retailers, or consumers. Wind forecasting can be done under two major approaches, using meteorological numerical prediction models or based on pure time series input. Deep learning is appearing as a new method that can be used for wind energy prediction. This work develops several deep learning architectures and shows their performance when applied to wind time series. The models have been tested with the most extensive wind dataset available, the National Renewable Laboratory Wind Toolkit, a dataset with 126,692 wind points in North America. The architectures designed are based on different approaches, Multi-Layer Perceptron Networks (MLP), Convolutional Networks (CNN), and Recurrent Networks (RNN). These deep learning architectures have been tested to obtain predictions in a 12-h ahead horizon, and the accuracy is measured with the coefficient of determination, the R² method. The application of the models to wind sites evenly distributed in the North America geography allows us to infer several conclusions on the relationships between methods, terrain, and forecasting complexity. The results show differences between the models and confirm the superior capabilities on the use of deep learning techniques for wind speed forecasting from wind time series data.Peer ReviewedPostprint (published version

Characterizing the Shape of Activation Space in Deep Neural Networks

The representations learned by deep neural networks are difficult to interpret in part due to their large parameter space and the complexities introduced by their multi-layer structure. We introduce a method for computing persistent homology over the graphical activation structure of neural networks, which provides access to the task-relevant substructures activated throughout the network for a given input. This topological perspective provides unique insights into the distributed representations encoded by neural networks in terms of the shape of their activation structures. We demonstrate the value of this approach by showing an alternative explanation for the existence of adversarial examples. By studying the topology of network activations across multiple architectures and datasets, we find that adversarial perturbations do not add activations that target the semantic structure of the adversarial class as previously hypothesized. Rather, adversarial examples are explainable as alterations to the dominant activation structures induced by the original image, suggesting the class representations learned by deep networks are problematically sparse on the input space

Performance Testing of Distributed Component Architectures

Performance characteristics, such as response time, throughput andscalability, are key quality attributes of distributed applications. Current practice,however, rarely applies systematic techniques to evaluate performance characteristics.We argue that evaluation of performance is particularly crucial in early developmentstages, when important architectural choices are made. At first glance, thiscontradicts the use of testing techniques, which are usually applied towards the endof a project. In this chapter, we assume that many distributed systems are builtwith middleware technologies, such as the Java 2 Enterprise Edition (J2EE) or theCommon Object Request Broker Architecture (CORBA). These provide servicesand facilities whose implementations are available when architectures are defined.We also note that it is the middleware functionality, such as transaction and persistenceservices, remote communication primitives and threading policy primitives,that dominates distributed system performance. Drawing on these observations, thischapter presents a novel approach to performance testing of distributed applications.We propose to derive application-specific test cases from architecture designs so thatthe performance of a distributed application can be tested based on the middlewaresoftware at early stages of a development process. We report empirical results thatsupport the viability of the approach