Fault Diagnosis of wind turbine structures using decision tree learning algorithms with big data

In the context of optimized Operation & Maintenance of wind energy infrastructure, it is important to develop robust decision support tools. A major challenge lies in the multiple uncertainties in the aggregated data, the available knowledge with respect to the…

Extending R packages to support 64-bit compiled code: An illustration with spam64 and GIMMS NDVI3g data

Software packages for spatial data often implement a hybrid approach of interpreted and compiled programming languages. The compiled parts are usually written in C, C++, or Fortran, and are efficient in terms of computational speed and memory usage. Conversely, the…

Geometric correlations mitigate the extreme vulnerability of multiplex networks against targeted attacks

We show that real multiplex networks are unexpectedly robust against targeted attacks on high degree nodes, and that hidden interlayer geometric correlations predict this robustness. Without geometric correlations, multiplexes exhibit an abrupt breakdown of mutual connectivity, even with interlayer degree…

NeuroAgents – Neuromorphic electronic agents: from sensory processing to autonomous cognitive behavior

Neural networks and deep learning algorithms are currently achieving impressive state-of-the-art results. In parallel computational neuroscience has made tremendous progress with both theories of neural computation and with hardware implementations of dedicated brain-inspired computing platforms. However, despite this remarkable progress,…

Polly-ACC: Automatic Compilation of C/C++/FORTRAN programs to GPU accelerators

Today’s increasingly heterogeneous and specialized hardware mandates the use of complex programming models such as data parallel languages (e.g., CUDA or OpenCL) or the development of specialized domain specific compilers. This makes adding accelerator support into a larger code base not only costly, but…

Replica-exchange enveloping distribution sampling – a robust method to estimate multiple free-energy differences from a single simulation

The driving force for all (bio)molecular processes is the change of free energy. The estimation of free-energy differences from computer simulations remains, however, a challenging task. Rigorous methods to estimate free-energy differences that rely on conformational sampling from molecular dynamics (MD)…

Dissipative inertial transport patterns near coherent Lagrangian eddies in the ocean

Recent developments in dynamical systems theory have revealed long-lived and coherent Lagrangian (i.e., material) eddies in incompressible, satellite-derived surface ocean velocity fields. Paradoxically, observed drifting buoys and floating matter tend to create dissipative-looking patterns near oceanic eddies, which appear to…

Premigratory and migratory neural crest cells are multipotent in vivo

The neural crest (NC) is an embryonic stem/progenitor cell population that generates a diverse array of cell lineages, including peripheral neurons, myelinating Schwann cells, and melanocytes, among others. However, there is a long-standing controversy as to whether this broad developmental…

Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations

Cytochrome P450 3A4 (CYP3A4) is the major human P450 responsible for the metabolism of carbamazepine (CBZ). To explore the mechanisms of interactions of CYP3A4 with this anticonvulsive drug, we carried out multiple molecular dynamics (MD) simulations, starting with the complex…

Bubble Evolution and Properties in Homogeneous Nucleation Simulations

We analyze the properties of naturally formed nano-bubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic environment at unchanging average temperature and liquid pressure, which allows…

Evolution and emergence of infectious diseases in theoretical and real-world networks

One of the most important advancements in theoretical epidemiology has been the development of methods that account for realistic host population structure. The central finding is that heterogeneity in contact networks, such as the presence of ‘superspreaders’, accelerates infectious disease…

A method for computing curved meshes via the linear elasticity analogy, application to fluid dynamics problems

We propose and analyze an algorithm for the robust construction of curved meshes in two and three dimensions. The meshes are made of curved simplexes. The algorithm starts from a mesh made of straight simplexes, and using a linear elasticity…

Multilevel Monte Carlo for the Feynman–Kac formula for the Laplace equation

Since its formulation in the late 1940s, the Feynman–Kac formula has proven to be an effective tool for both theoretical reformulations and practical simulations of differential equations. The link it establishes between such equations and stochastic processes can be exploited…

Random Walk TripleRush: Asynchronous Graph Querying and Sampling

Most Semantic Web applications rely on querying graphs, typically by using SPARQL with a triple store. Increasingly, applications also analyze properties of the graph structure to compute statistical inferences. The current Semantic Web infrastructure, however, does not efficiently support such…