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Force field (FF) based molecular modeling is an often used method to investigate and study structural and dynamic properties of (bio-)chemical substances and systems. When such a system is modeled or refined, the force field parameters need to be adjusted. This force field parameter optimization can be a tedious task and is always a trade-off in terms of errors regarding the targeted properties. To better control the balance of various properties’ errors, in this study we introduce weighting factors for the optimization objectives. Different weighting strategies are compared to fine-tune the balance between bulk-phase density and relative conformational energies (RCE), using n-octane as a representative system. Additionally, a non-linear projection of the individual property-specific parts of the optimized loss function is deployed to further improve the balance between them. The results show that the overall error is reduced. One interesting outcome is a large variety in the resulting optimized force field parameters (FFParams) and corresponding errors, suggesting that the optimization landscape is multi-modal and very dependent on the weighting factor setup. We conclude that adjusting the weighting factors can be a very important feature to lower the overall error in the FF optimization procedure, giving researchers the possibility to fine-tune their FFs.
In vision tasks, a larger effective receptive field (ERF) is associated with better performance. While attention natively supports global context, convolution requires multiple stacked layers and a hierarchical structure for large context. In this work, we extend Hyena, a convolution-based attention replacement, from causal sequences to the non-causal two-dimensional image space. We scale the Hyena convolution kernels beyond the feature map size up to 191$\times$191 to maximize the ERF while maintaining sub-quadratic complexity in the number of pixels. We integrate our two-dimensional Hyena, HyenaPixel, and bidirectional Hyena into the MetaFormer framework. For image categorization, HyenaPixel and bidirectional Hyena achieve a competitive ImageNet-1k top-1 accuracy of 83.0% and 83.5%, respectively, while outperforming other large-kernel networks. Combining HyenaPixel with attention further increases accuracy to 83.6%. We attribute the success of attention to the lack of spatial bias in later stages and support this finding with bidirectional Hyena.
Design and characterization of geopolymer foams reinforced with Miscanthus x giganteus fibers
(2024)
This paper presents the effects of different amounts of fibers and foaming agent, as well as different fiber sizes, on the mechanical and thermal properties of fly ash-based geopolymer foams reinforced with Miscanthus x giganteus fibers. The mechanical properties of the geopolymer foams were measured through compressive strength, and their thermal properties were characterized by thermal conductivity and X-ray micro-computed tomography. Furthermore, design of experiment (DoE) were used to optimize the thermal conductivity and compressive strength of Miscanthus x giganteus reinforced geopolymer foams. In addition, the microstructure was studied using X-ray diffraction (XRD), Field emission scanning electron microscopy (SEM) and Fourier-Transform Infrared Spectroscopy (FTIR). Mixtures with a low thermal conductivity of 0.056 W (m K)−1 and a porosity of 79 vol% achieved a compressive strength of only 0.02 MPa. In comparison, mixtures with a thermal conductivity of 0.087 W (m K)−1 and a porosity of 58 vol% achieved a compressive strength of 0.45 MPa.
Representing 3D surfaces as level sets of continuous functions over R3 is the common denominator of neural implicit representations, which recently enabled remarkable progress in geometric deep learning and computer vision tasks. In order to represent 3D motion within this framework, it is often assumed (either explicitly or implicitly) that the transformations which a surface may undergo are homeomorphic: this is not necessarily true, for instance, in the case of fluid dynamics. In order to represent more general classes of deformations, we propose to apply this theoretical framework as regularizers for the optimization of simple 4D implicit functions (such as signed distance fields). We show that our representation is capable of capturing both homeomorphic and topology-changing deformations, while also defining correspondences over the continuously-reconstructed surfaces.
Loading of shipping containers for dairy products often includes a press-fit task, which involves manually stacking milk cartons in a container without using pallets or packaging. Automating this task with a mobile manipulator can reduce worker strain, and also enhance the efficiency and safety of the container loading process. This paper proposes an approach called Adaptive Compliant Control with Integrated Failure Recovery (ACCIFR), which enables a mobile manipulator to reliably perform the press-fit task. We base the approach on a demonstration learning-based compliant control framework, such that we integrate a monitoring and failure recovery mechanism for successful task execution. Concretely, we monitor the execution through distance and force feedback, detect collisions while the robot is performing the press-fit task, and use wrench measurements to classify the direction of collision; this information informs the subsequent recovery process. We evaluate the method on a miniature container setup, considering variations in the (i) starting position of the end effector, (ii) goal configuration, and (iii) object grasping position. The results demonstrate that the proposed approach outperforms the baseline demonstration-based learning framework regarding adaptability to environmental variations and the ability to recover from collision failures, making it a promising solution for practical press-fit applications.
Saliency methods are frequently used to explain Deep Neural Network-based models. Adebayo et al.'s work on evaluating saliency methods for classification models illustrate certain explanation methods fail the model and data randomization tests. However, on extending the tests for various state of the art object detectors we illustrate that the ability to explain a model is more dependent on the model itself than the explanation method. We perform sanity checks for object detection and define new qualitative criteria to evaluate the saliency explanations, both for object classification and bounding box decisions, using Guided Backpropagation, Integrated Gradients, and their Smoothgrad versions, together with Faster R-CNN, SSD, and EfficientDet-D0, trained on COCO. In addition, the sensitivity of the explanation method to model parameters and data labels varies class-wise motivating to perform the sanity checks for each class. We find that EfficientDet-D0 is the most interpretable method independent of the saliency method, which passes the sanity checks with little problems.
The representation, or encoding, utilized in evolutionary algorithms has a substantial effect on their performance. Examination of the suitability of widely used representations for quality diversity optimization (QD) in robotic domains has yielded inconsistent results regarding the most appropriate encoding method. Given the domain-dependent nature of QD, additional evidence from other domains is necessary. This study compares the impact of several representations, including direct encoding, a dictionary-based representation, parametric encoding, compositional pattern producing networks, and cellular automata, on the generation of voxelized meshes in an architecture setting. The results reveal that some indirect encodings outperform direct encodings and can generate more diverse solution sets, especially when considering full phenotypic diversity. The paper introduces a multi-encoding QD approach that incorporates all evaluated representations in the same archive. Species of encodings compete on the basis of phenotypic features, leading to an approach that demonstrates similar performance to the best single-encoding QD approach. This is noteworthy, as it does not always require the contribution of the best-performing single encoding.
Solar photovoltaic power output is modulated by atmospheric aerosols and clouds and thus contains valuable information on the optical properties of the atmosphere. As a ground-based data source with high spatiotemporal resolution it has great potential to complement other ground-based solar irradiance measurements as well as those of weather models and satellites, thus leading to an improved characterisation of global horizontal irradiance. In this work several algorithms are presented that can retrieve global tilted and horizontal irradiance and atmospheric optical properties from solar photovoltaic data and/or pyranometer measurements. Specifically, the aerosol (cloud) optical depth is inferred during clear sky (completely overcast) conditions. The method is tested on data from two measurement campaigns that took place in Allgäu, Germany in autumn 2018 and summer 2019, and the results are compared with local pyranometer measurements as well as satellite and weather model data. Using power data measured at 1 Hz and averaged to 1 minute resolution, the hourly global horizontal irradiance is extracted with a mean bias error compared to concurrent pyranometer measurements of 11.45 W m−2, averaged over the two campaigns, whereas for the retrieval using coarser 15 minute power data the mean bias error is 16.39 W m−2.
During completely overcast periods the cloud optical depth is extracted from photovoltaic power using a lookup table method based on a one-dimensional radiative transfer simulation, and the results are compared to both satellite retrievals as well as data from the COSMO weather model. Potential applications of this approach for extracting cloud optical properties are discussed, as well as certain limitations, such as the representation of 3D radiative effects that occur under broken cloud conditions. In principle this method could provide an unprecedented amount of ground-based data on both irradiance and optical properties of the atmosphere, as long as the required photovoltaic power data are available and are properly pre-screened to remove unwanted artefacts in the signal. Possible solutions to this problem are discussed in the context of future work.
Quality diversity algorithms can be used to efficiently create a diverse set of solutions to inform engineers' intuition. But quality diversity is not efficient in very expensive problems, needing 100.000s of evaluations. Even with the assistance of surrogate models, quality diversity needs 100s or even 1000s of evaluations, which can make it use infeasible. In this study we try to tackle this problem by using a pre-optimization strategy on a lower-dimensional optimization problem and then map the solutions to a higher-dimensional case. For a use case to design buildings that minimize wind nuisance, we show that we can predict flow features around 3D buildings from 2D flow features around building footprints. For a diverse set of building designs, by sampling the space of 2D footprints with a quality diversity algorithm, a predictive model can be trained that is more accurate than when trained on a set of footprints that were selected with a space-filling algorithm like the Sobol sequence. Simulating only 16 buildings in 3D, a set of 1024 building designs with low predicted wind nuisance is created. We show that we can produce better machine learning models by producing training data with quality diversity instead of using common sampling techniques. The method can bootstrap generative design in a computationally expensive 3D domain and allow engineers to sweep the design space, understanding wind nuisance in early design phases.
Electric vehicles (EVs) are rapidly growing in popularity, but range variability has become an important research area with significant implications for EV performance, usability, and overall market adoption. This study aims to unravel the complexities of range variability by examining the contributing factors and offering innovative strategies to mitigate these differences during pack design. Through a detailed analysis of cell parameter deviation, cell connections, battery configuration, battery pack size, and driving behavior, the research illuminates their impact on extractable energy and driving range. The study employed a comprehensive approach and conducted systematic simulation-based experimentation to identify the optimal battery pack configuration based on maximum extractable energy, minimal variability and maximum range. The results reveal insights into the relationship between discharge rate and battery pack performance, and the impact of cell parameter variations on pack energy output. This research advances the understanding of EV performance optimisation, reduces pack-to-pack variability, and extends battery pack lifespan.
Transdermal therapeutic systems (TTS) represent an up-to-day medication applied to human skin, which consists of a drug-containing pressure-sensitive adhesive (PSA) and a flexible backing layer. The development of a reliable TTS requires precise knowledge of the viscoelastic tack behavior of PSA in terms of adhesion and detaching. Tailoring of a PSA can be achieved by altering the resin content or modifying the chemical properties of the macromolecules. In this study, three different resin content of two silicone-based PSA – non-amine compatible, and less tack, amine-compatible – were investigated with the help of recently developed RheoTack method to characterize the retraction speed dependent tack behavior for various geometries of the testing rods. The obtained force-retraction displacement-curves clearly depict the effect of the chemical structure as well as the resin content. Decreasing the resin content shifts the start of fibril fracture to larger deformations states and significantly enhances the stretchability of the fibrils. To compare various rod geometries precisely, the force-retraction displacement curves were normalized to account for effective contact areas. The flat and spherical rods led to completely different failure and tack behaviors. Furthermore, the adhesion formation between TTS with flexible backing layers and rods during the dwell phase happens in a different manner compared to rigid plates, in particular for flat rods, where maximum compression stresses occur at the edges and not uniformly over the cross-section. Thus, the approach to follow ASTM D2949 has to be reconsidered for tests of these materials.
Work-related thoughts in off-job time have been studied extensively in occupational health psychology and related fields. We provide a focused review of research on overcommitment – a component within the effort-reward imbalance model – and aim to connect this line of research to the most commonly studied aspects of work-related rumination. Drawing on this integrative review, we analyze survey data on ten facets of work-related rumination, namely (1) overcommitment, (2) psychological detachment, (3) affective rumination, (4) problem-solving pondering, (5) positive work reflection, (6) negative work reflection, (7) distraction, (8) cognitive irritation, (9) emotional irritation, and (10) inability to recover. First, we leverage exploratory factor analysis to self-report survey data from 357 employees to calibrate overcommitment items and to position overcommitment within the nomological net of work-related rumination constructs. Second, we leverage confirmatory factor analysis to self-report survey data from 388 employees to provide a more specific test of uniqueness vs. overlap among these constructs. Third, we apply relative weight analysis to quantify the unique criterion-related validity of each work-related rumination facet regarding (1) physical fatigue, (2) cognitive fatigue, (3) emotional fatigue, (4) burnout, (5) psychosomatic complaints, and (6) satisfaction with life. Our results suggest that several measures of work-related rumination (e.g., overcommitment and cognitive irritation) can be used interchangeably. Emotional irritation and affective rumination emerge as the strongest unique predictors of fatigue, burnout, psychosomatic complaints, and satisfaction with life. Our study assists researchers in making informed decisions on selecting scales for their research and paves the way for integrating research on effort-reward imbalance and work-related rumination.
This paper presents the b-it-bots RoboCup@Work team and its current hardware and functional architecture for the KUKA youBot robot. We describe the underlying software framework and the developed capabilities required for operating in industrial environments including features such as reliable and precise navigation, flexible manipulation, robust object recognition and task planning. New developments include an approach to grasp vertical objects, placement of objects by considering the empty space on a workstation, and the process of porting our code to ROS2.
This paper addresses the classification of Arabic text data in the field of Natural Language Processing (NLP), with a particular focus on Natural Language Inference (NLI) and Contradiction Detection (CD). Arabic is considered a resource-poor language, meaning that there are few data sets available, which leads to limited availability of NLP methods. To overcome this limitation, we create a dedicated data set from publicly available resources. Subsequently, transformer-based machine learning models are being trained and evaluated. We find that a language-specific model (AraBERT) performs competitively with state-of-the-art multilingual approaches, when we apply linguistically informed pre-training methods such as Named Entity Recognition (NER). To our knowledge, this is the first large-scale evaluation for this task in Arabic, as well as the first application of multi-task pre-training in this context.
Self-supervised learning has proved to be a powerful approach to learn image representations without the need of large labeled datasets. For underwater robotics, it is of great interest to design computer vision algorithms to improve perception capabilities such as sonar image classification. Due to the confidential nature of sonar imaging and the difficulty to interpret sonar images, it is challenging to create public large labeled sonar datasets to train supervised learning algorithms. In this work, we investigate the potential of three self-supervised learning methods (RotNet, Denoising Autoencoders, and Jigsaw) to learn high-quality sonar image representation without the need of human labels. We present pre-training and transfer learning results on real-life sonar image datasets. Our results indicate that self-supervised pre-training yields classification performance comparable to supervised pre-training in a few-shot transfer learning setup across all three methods. Code and self-supervised pre-trained models are be available at https://github.com/agrija9/ssl-sonar-images
We introduce canonical weight normalization for convolutional neural networks. Inspired by the canonical tensor decomposition, we express the weight tensors in so-called canonical networks as scaled sums of outer vector products. In particular, we train network weights in the decomposed form, where scale weights are optimized separately for each mode. Additionally, similarly to weight normalization, we include a global scaling parameter. We study the initialization of the canonical form by running the power method and by drawing randomly from Gaussian or uniform distributions. Our results indicate that we can replace the power method with cheaper initializations drawn from standard distributions. The canonical re-parametrization leads to competitive normalization performance on the MNIST, CIFAR10, and SVHN data sets. Moreover, the formulation simplifies network compression. Once training has converged, the canonical form allows convenient model-compression by truncating the parameter sums.
Comparative study of 3D object detection frameworks based on LiDAR data and sensor fusion techniques
(2022)
Estimating and understanding the surroundings of the vehicle precisely forms the basic and crucial step for the autonomous vehicle. The perception system plays a significant role in providing an accurate interpretation of a vehicle's environment in real-time. Generally, the perception system involves various subsystems such as localization, obstacle (static and dynamic) detection, and avoidance, mapping systems, and others. For perceiving the environment, these vehicles will be equipped with various exteroceptive (both passive and active) sensors in particular cameras, Radars, LiDARs, and others. These systems are equipped with deep learning techniques that transform the huge amount of data from the sensors into semantic information on which the object detection and localization tasks are performed. For numerous driving tasks, to provide accurate results, the location and depth information of a particular object is necessary. 3D object detection methods, by utilizing the additional pose data from the sensors such as LiDARs, stereo cameras, provides information on the size and location of the object. Based on recent research, 3D object detection frameworks performing object detection and localization on LiDAR data and sensor fusion techniques show significant improvement in their performance. In this work, a comparative study of the effect of using LiDAR data for object detection frameworks and the performance improvement seen by using sensor fusion techniques are performed. Along with discussing various state-of-the-art methods in both the cases, performing experimental analysis, and providing future research directions.
Vietnam requires a sustainable urbanization, for which city sensing is used in planning and de-cision-making. Large cities need portable, scalable, and inexpensive digital technology for this purpose. End-to-end air quality monitoring companies such as AirVisual and Plume Air have shown their reliability with portable devices outfitted with superior air sensors. They are pricey, yet homeowners use them to get local air data without evaluating the causal effect. Our air quality inspection system is scalable, reasonably priced, and flexible. Minicomputer of the sys-tem remotely monitors PMS7003 and BME280 sensor data through a microcontroller processor. The 5-megapixel camera module enables researchers to infer the causal relationship between traffic intensity and dust concentration. The design enables inexpensive, commercial-grade hardware, with Azure Blob storing air pollution data and surrounding-area imagery and pre-venting the system from physically expanding. In addition, by including an air channel that re-plenishes and distributes temperature, the design improves ventilation and safeguards electrical components. The gadget allows for the analysis of the correlation between traffic and air quali-ty data, which might aid in the establishment of sustainable urban development plans and poli-cies.
State-of-the-art object detectors are treated as black boxes due to their highly non-linear internal computations. Even with unprecedented advancements in detector performance, the inability to explain how their outputs are generated limits their use in safety-critical applications. Previous work fails to produce explanations for both bounding box and classification decisions, and generally make individual explanations for various detectors. In this paper, we propose an open-source Detector Explanation Toolkit (DExT) which implements the proposed approach to generate a holistic explanation for all detector decisions using certain gradient-based explanation methods. We suggests various multi-object visualization methods to merge the explanations of multiple objects detected in an image as well as the corresponding detections in a single image. The quantitative evaluation show that the Single Shot MultiBox Detector (SSD) is more faithfully explained compared to other detectors regardless of the explanation methods. Both quantitative and human-centric evaluations identify that SmoothGrad with Guided Backpropagation (GBP) provides more trustworthy explanations among selected methods across all detectors. We expect that DExT will motivate practitioners to evaluate object detectors from the interpretability perspective by explaining both bounding box and classification decisions.
21 pages, with supplementary
The latest trends in inverse rendering techniques for reconstruction use neural networks to learn 3D representations as neural fields. NeRF-based techniques fit multi-layer perceptrons (MLPs) to a set of training images to estimate a radiance field which can then be rendered from any virtual camera by means of volume rendering algorithms. Major drawbacks of these representations are the lack of well-defined surfaces and non-interactive rendering times, as wide and deep MLPs must be queried millions of times per single frame. These limitations have recently been singularly overcome, but managing to accomplish this simultaneously opens up new use cases. We present KiloNeuS, a new neural object representation that can be rendered in path-traced scenes at interactive frame rates. KiloNeuS enables the simulation of realistic light interactions between neural and classic primitives in shared scenes, and it demonstrably performs in real-time with plenty of room for future optimizations and extensions.
Safety-critical applications like autonomous driving use Deep Neural Networks (DNNs) for object detection and segmentation. The DNNs fail to predict when they observe an Out-of-Distribution (OOD) input leading to catastrophic consequences. Existing OOD detection methods were extensively studied for image inputs but have not been explored much for LiDAR inputs. So in this study, we proposed two datasets for benchmarking OOD detection in 3D semantic segmentation. We used Maximum Softmax Probability and Entropy scores generated using Deep Ensembles and Flipout versions of RandLA-Net as OOD scores. We observed that Deep Ensembles out perform Flipout model in OOD detection with greater AUROC scores for both datasets.
In robot-assisted therapy for individuals with Autism Spectrum Disorder, the workload of therapists during a therapeutic session is increased if they have to control the robot manually. To allow therapists to focus on the interaction with the person instead, the robot should be more autonomous, namely it should be able to interpret the person's state and continuously adapt its actions according to their behaviour. In this paper, we develop a personalised robot behaviour model that can be used in the robot decision-making process during an activity; this behaviour model is trained with the help of a user model that has been learned from real interaction data. We use Q-learning for this task, such that the results demonstrate that the policy requires about 10,000 iterations to converge. We thus investigate policy transfer for improving the convergence speed; we show that this is a feasible solution, but an inappropriate initial policy can lead to a suboptimal final return.
Robots applied in therapeutic scenarios, for instance in the therapy of individuals with Autism Spectrum Disorder, are sometimes used for imitation learning activities in which a person needs to repeat motions by the robot. To simplify the task of incorporating new types of motions that a robot can perform, it is desirable that the robot has the ability to learn motions by observing demonstrations from a human, such as a therapist. In this paper, we investigate an approach for acquiring motions from skeleton observations of a human, which are collected by a robot-centric RGB-D camera. Given a sequence of observations of various joints, the joint positions are mapped to match the configuration of a robot before being executed by a PID position controller. We evaluate the method, in particular the reproduction error, by performing a study with QTrobot in which the robot acquired different upper-body dance moves from multiple participants. The results indicate the method's overall feasibility, but also indicate that the reproduction quality is affected by noise in the skeleton observations.
Fatigue strength estimation is a costly manual material characterization process in which state-of-the-art approaches follow a standardized experiment and analysis procedure. In this paper, we examine a modular, Machine Learning-based approach for fatigue strength estimation that is likely to reduce the number of experiments and, thus, the overall experimental costs. Despite its high potential, deployment of a new approach in a real-life lab requires more than the theoretical definition and simulation. Therefore, we study the robustness of the approach against misspecification of the prior and discretization of the specified loads. We identify its applicability and its advantageous behavior over the state-of-the-art methods, potentially reducing the number of costly experiments.
Background There is a lack of cardiac magnetic resonance (CMR) data regarding mid- to long-term myocardial damage due to Covid-19 in elite athletes. Objective This study investigated mid-to long-term consequences of myocardial involvement after a Covid-19 infection in elite athletes.
Methods Between January 2020 and October 2021, 27 athletes of the German Olympic centre Rhineland with confirmed Covid-19 infection were analyzed. 9 healthy non-athlete volunteers served as control. CMR was performed in mean 182 days (SD 99) after initial positive test result.
Results CMR did not reveal any signs of acute myocarditis in regard to the current Lake Louise criteria or myocardial damage in any of the 26 elite athletes with previous Covid-19 infection. Nevertheless, 92 % of the athletes experienced a symptomatic course and 54 % reported lasting symptoms for more than 4 weeks. In one male athlete CMR revealed an arrhythmogenic right ventricular cardiomyopathy (ARVC) and this athlete was excluded from the study. Athletes had significantly enlarged left and right ventricle volumes and increased left ventricular myocardial mass in comparison to the healthy control group (LVEDVi 103.4 vs. 91.1 ml/m 2 p=0.031; RVEDVi 104.1 vs. 86.6 ml/m 2 p=0.007; and LVMi 59.0 vs. 46.2 g/m 2 p=0.002).
Conclusion Our findings suggest that the risk for mid-to long-term myocardial damage seems to be very low to negligible in elite athletes. No conclusions can be drawn regarding myocardial injury in the acute phase of infection nor about possible long-term myocardial effects in the general population.
TSEM: Temporally Weighted Spatiotemporal Explainable Neural Network for Multivariate Time Series
(2022)
Deep learning has become a one-size-fits-all solution for technical and business domains thanks to its flexibility and adaptability. It is implemented using opaque models, which unfortunately undermines the outcome trustworthiness. In order to have a better understanding of the behavior of a system, particularly one driven by time series, a look inside a deep learning model so-called posthoc eXplainable Artificial Intelligence (XAI) approaches, is important. There are two major types of XAI for time series data, namely model-agnostic and model-specific. Model-specific approach is considered in this work. While other approaches employ either Class Activation Mapping (CAM) or Attention Mechanism, we merge the two strategies into a single system, simply called the Temporally Weighted Spatiotemporal Explainable Neural Network for Multivariate Time Series (TSEM). TSEM combines the capabilities of RNN and CNN models in such a way that RNN hidden units are employed as attention weights for the CNN feature maps temporal axis. The result shows that TSEM outperforms XCM. It is similar to STAM in terms of accuracy, while also satisfying a number of interpretability criteria, including causality, fidelity, and spatiotemporality.
It has been well proved that deep networks are efficient at extracting features from a given (source) labeled dataset. However, it is not always the case that they can generalize well to other (target) datasets which very often have a different underlying distribution. In this report, we evaluate four different domain adaptation techniques for image classification tasks: DeepCORAL, DeepDomainConfusion, CDAN and CDAN+E. These techniques are unsupervised given that the target dataset dopes not carry any labels during training phase. We evaluate model performance on the office-31 dataset. A link to the github repository of this report can be found here: https://github.com/agrija9/Deep-Unsupervised-Domain-Adaptation.
Ice accumulation in the blades of wind turbines can cause them to describe anomalous rotations or no rotations at all, thus affecting the generation of electricity and power output. In this work, we investigate the problem of ice accumulation in wind turbines by framing it as anomaly detection of multi-variate time series. Our approach focuses on two main parts: first, learning low-dimensional representations of time series using a Variational Recurrent Autoencoder (VRAE), and second, using unsupervised clustering algorithms to classify the learned representations as normal (no ice accumulated) or abnormal (ice accumulated). We have evaluated our approach on a custom wind turbine time series dataset, for the two-classes problem (one normal versus one abnormal class), we obtained a classification accuracy of up to 96$\%$ on test data. For the multiple-class problem (one normal versus multiple abnormal classes), we present a qualitative analysis of the low-dimensional learned latent space, providing insights into the capacities of our approach to tackle such problem. The code to reproduce this work can be found here https://github.com/agrija9/Wind-Turbines-VRAE-Paper.
Machine learning and neural networks are now ubiquitous in sonar perception, but it lags behind the computer vision field due to the lack of data and pre-trained models specifically for sonar images. In this paper we present the Marine Debris Turntable dataset and produce pre-trained neural networks trained on this dataset, meant to fill the gap of missing pre-trained models for sonar images. We train Resnet 20, MobileNets, DenseNet121, SqueezeNet, MiniXception, and an Autoencoder, over several input image sizes, from 32 x 32 to 96 x 96, on the Marine Debris turntable dataset. We evaluate these models using transfer learning for low-shot classification in the Marine Debris Watertank and another dataset captured using a Gemini 720i sonar. Our results show that in both datasets the pre-trained models produce good features that allow good classification accuracy with low samples (10-30 samples per class). The Gemini dataset validates that the features transfer to other kinds of sonar sensors. We expect that the community benefits from the public release of our pre-trained models and the turntable dataset.
The majority of biomedical knowledge is stored in structured databases or as unstructured text in scientific publications. This vast amount of information has led to numerous machine learning-based biological applications using either text through natural language processing (NLP) or structured data through knowledge graph embedding models (KGEMs). However, representations based on a single modality are inherently limited. To generate better representations of biological knowledge, we propose STonKGs, a Sophisticated Transformer trained on biomedical text and Knowledge Graphs. This multimodal Transformer uses combined input sequences of structured information from KGs and unstructured text data from biomedical literature to learn joint representations. First, we pre-trained STonKGs on a knowledge base assembled by the Integrated Network and Dynamical Reasoning Assembler (INDRA) consisting of millions of text-triple pairs extracted from biomedical literature by multiple NLP systems. Then, we benchmarked STonKGs against two baseline models trained on either one of the modalities (i.e., text or KG) across eight different classification tasks, each corresponding to a different biological application. Our results demonstrate that STonKGs outperforms both baselines, especially on the more challenging tasks with respect to the number of classes, improving upon the F1-score of the best baseline by up to 0.083. Additionally, our pre-trained model as well as the model architecture can be adapted to various other transfer learning applications. Finally, the source code and pre-trained STonKGs models are available at https://github.com/stonkgs/stonkgs and https://huggingface.co/stonkgs/stonkgs-150k.
Application of underwater robots are on the rise, most of them are dependent on sonar for underwater vision, but the lack of strong perception capabilities limits them in this task. An important issue in sonar perception is matching image patches, which can enable other techniques like localization, change detection, and mapping. There is a rich literature for this problem in color images, but for acoustic images, it is lacking, due to the physics that produce these images. In this paper we improve on our previous results for this problem (Valdenegro-Toro et al, 2017), instead of modeling features manually, a Convolutional Neural Network (CNN) learns a similarity function and predicts if two input sonar images are similar or not. With the objective of improving the sonar image matching problem further, three state of the art CNN architectures are evaluated on the Marine Debris dataset, namely DenseNet, and VGG, with a siamese or two-channel architecture, and contrastive loss. To ensure a fair evaluation of each network, thorough hyper-parameter optimization is executed. We find that the best performing models are DenseNet Two-Channel network with 0.955 AUC, VGG-Siamese with contrastive loss at 0.949 AUC and DenseNet Siamese with 0.921 AUC. By ensembling the top performing DenseNet two-channel and DenseNet-Siamese models overall highest prediction accuracy obtained is 0.978 AUC, showing a large improvement over the 0.91 AUC in the state of the art.
Off-lattice Boltzmann methods increase the flexibility and applicability of lattice Boltzmann methods by decoupling the discretizations of time, space, and particle velocities. However, the velocity sets that are mostly used in off-lattice Boltzmann simulations were originally tailored to on-lattice Boltzmann methods. In this contribution, we show how the accuracy and efficiency of weakly and fully compressible semi-Lagrangian off-lattice Boltzmann simulations is increased by velocity sets derived from cubature rules, i.e. multivariate quadratures, which have not been produced by the Gauss-product rule. In particular, simulations of 2D shock-vortex interactions indicate that the cubature-derived degree-nine D2Q19 velocity set is capable to replace the Gauss-product rule-derived D2Q25. Likewise, the degree-five velocity sets D3Q13 and D3Q21, as well as a degree-seven D3V27 velocity set were successfully tested for 3D Taylor-Green vortex flows to challenge and surpass the quality of the customary D3Q27 velocity set. In compressible 3D Taylor-Green vortex flows with Mach numbers Ma={0.5;1.0;1.5;2.0} on-lattice simulations with velocity sets D3Q103 and D3V107 showed only limited stability, while the off-lattice degree-nine D3Q45 velocity set accurately reproduced the kinetic energy provided by literature.
In this contribution, we perform computer simulations to expedite the development of hydrogen storages based on metal hydride. These simulations enable in-depth analysis of the processes within the systems which otherwise could not be achieved. That is, because the determination of crucial process properties require measurement instruments in the setup which are currently not available. Therefore, we investigate the reliability of reaction values that are determined by a design of experiments.
Specifically, we first explain our model setup in detail. We define the mathematical terms to obtain insights into the thermal processes and reaction kinetics. We then compare the simulated results to measurements of a 5-gram sample consisting of iron-titanium-manganese (FeTiMn) to obtain the values with the highest agreement with the experimental data. In addition, we improve the model by replacing the commonly used Van’t-Hoff equation by a mathematical expression of the pressure-composition-isotherms (PCI) to calculate the equilibrium pressure.
Finally, the parameters’ accuracy is checked in yet another with an existing metal hydride system. The simulated results demonstrate high concordance with experimental data, which advocate the usage of approximated kinetic reaction properties by a design of experiments for further design studies. Furthermore, we are able to determine process parameters like the entropy and enthalpy.
The Covid-19 pandemic has challenged educators across the world to move their teaching and mentoring from in-person to remote. During nonpandemic semesters at their institutes (e.g. universities), educators can directly provide students the software environment needed to support their learning - either in specialized computer laboratories (e.g. computational chemistry labs) or shared computer spaces. These labs are often supported by staff that maintains the operating systems (OS) and software. But how does one provide a specialized software environment for remote teaching? One solution is to provide students a customized operating system (e.g., Linux) that includes open-source software for supporting your teaching goals. However, such a solution should not require students to install the OS alongside their existing one (i.e. dual/multi-booting) or be used as a complete replacement. Such approaches are risky because of a) the students' possible lack of software expertise, b) the possible disruption of an existing software workflow that is needed in other classes or by other family members, and c) the importance of maintaining a working computer when isolated (e.g. societal restrictions). To illustrate possible solutions, we discuss our approach that used a customized Linux OS and a Docker container in a course that teaches computational chemistry and Python3.
The clear-sky radiative effect of aerosol-radiation interactions is of relevance for our understanding of the climate system. The influence of aerosol on the surface energy budget is of high interest for the renewable energy sector. In this study, the radiative effect is investigated in particular with respect to seasonal and regional variations for the region of Germany and the year 2015 at the surface and top of atmosphere using two complementary approaches.
First, an ensemble of clear-sky models which explicitly consider aerosols is utilized to retrieve the aerosol optical depth and the surface direct radiative effect of aerosols by means of a clear sky fitting technique. For this, short-wave broadband irradiance measurements in the absence of clouds are used as a basis. A clear sky detection algorithm is used to identify cloud free observations. Considered are measurements of the shortwave broadband global and diffuse horizontal irradiance with shaded and unshaded pyranometers at 25 stations across Germany within the observational network of the German Weather Service (DWD). Clear sky models used are MMAC, MRMv6.1, METSTAT, ESRA, Heliosat-1, CEM and the simplified Solis model. The definition of aerosol and atmospheric characteristics of the models are examined in detail for their suitability for this approach.
Second, the radiative effect is estimated using explicit radiative transfer simulations with inputs on the meteorological state of the atmosphere, trace-gases and aerosol from CAMS reanalysis. The aerosol optical properties (aerosol optical depth, Ångström exponent, single scattering albedo and assymetrie parameter) are first evaluated with AERONET direct sun and inversion products. The largest inconsistency is found for the aerosol absorption, which is overestimated by about 0.03 or about 30 % by the CAMS reanalysis. Compared to the DWD observational network, the simulated global, direct and diffuse irradiances show reasonable agreement within the measurement uncertainty. The radiative kernel method is used to estimate the resulting uncertainty and bias of the simulated direct radiative effect. The uncertainty is estimated to −1.5 ± 7.7 and 0.6 ± 3.5 W m−2 at the surface and top of atmosphere, respectively, while the annual-mean biases at the surface, top of atmosphere and total atmosphere are −10.6, −6.5 and 4.1 W m−2, respectively.
The retrieval of the aerosol radiative effect with the clear sky models shows a high level of agreement with the radiative transfer simulations, with an RMSE of 5.8 W m−2 and a correlation of 0.75. The annual mean of the REari at the surface for the 25 DWD stations shows a value of −12.8 ± 5 W m−2 as average over the clear sky models, compared to −11 W m−2 from the radiative transfer simulations. Since all models assume a fixed aerosol characterisation, the annual cycle of the aerosol radiation effect cannot be reproduced. Out of this set of clear sky models, the largest level of agreement is shown by the ESRA and MRMv6.1 models.
The lattice Boltzmann method (LBM) is an efficient simulation technique for computational fluid mechanics and beyond. It is based on a simple stream-and-collide algorithm on Cartesian grids, which is easily compatible with modern machine learning architectures. While it is becoming increasingly clear that deep learning can provide a decisive stimulus for classical simulation techniques, recent studies have not addressed possible connections between machine learning and LBM. Here, we introduce Lettuce, a PyTorch-based LBM code with a threefold aim. Lettuce enables GPU accelerated calculations with minimal source code, facilitates rapid prototyping of LBM models, and enables integrating LBM simulations with PyTorch's deep learning and automatic differentiation facility. As a proof of concept for combining machine learning with the LBM, a neural collision model is developed, trained on a doubly periodic shear layer and then transferred to a different flow, a decaying turbulence. We also exemplify the added benefit of PyTorch's automatic differentiation framework in flow control and optimization. To this end, the spectrum of a forced isotropic turbulence is maintained without further constraining the velocity field.
The ability to discriminate between different ionic species, termed ion selectivity, is a key feature of ion channels and forms the basis for their physiological function. Members of the degenerin/epithelial sodium channel (DEG/ENaC) superfamily of trimeric ion channels are typically sodium selective, but to a surprisingly variable degree. While acid-sensing ion channels (ASICs) are weakly sodium selective (sodium:potassium around 10:1), ENaCs show a remarkably high preference for sodium over potassium (>500:1). The most obvious explanation for this discrepancy may be expected to originate from differences in the pore-lining second transmembrane segment (M2). However, these show a relatively high degree of sequence conservation between ASICs and ENaCs and previous functional and structural studies could not unequivocally establish that differences in M2 alone can account for the disparate degrees of ion selectivity. By contrast, surprisingly little is known about the contributions of the first transmembrane segment (M1) and the preceding pre-M1 region. In this study, we use conventional and non-canonical amino acid-based mutagenesis in combination with a variety of electrophysiological approaches to show that the pre-M1 and M1 regions of mASIC1a channels are major determinants of ion selectivity. Mutational investigations of the corresponding regions in hENaC show that they contribute less to ion selectivity, despite affecting ion conductance. In conclusion, our work supports the notion that the remarkably different degrees of sodium selectivity in ASICs and ENaCs are achieved through different mechanisms. The results further highlight how M1 and pre-M1 are likely to differentially affect pore structure in these related channels.
Recent experimental evidence suggest that mebendazole, a popular antiparasitic drug, binds to heat shock protein 90 (Hsp90) and inhibit acute myeloid leukemia cell growth. In this study we use quantum mechanics (QM), molecular similarity and molecular dynamics (MD) calculations to predict possible binding poses of mebendazole to the adenosine triphosphate (ATP) binding site of Hsp90. Extensive conformational searches and minimization of the five tautomers of mebendazole using MP2/aug-cc-pVTZ theory level resulting in 152 minima being identified. Mebendazole-Hsp90 complex models were created using the QM optimized conformations and protein coordinates obtained from experimental crystal structures that were chosen through similarity calculations. Nine different poses were identified from a total of 600 ns of explicit solvent, all-atom MD simulations using two different force fields. All simulations support the hypothesis that mebendazole is able to bind to the ATP binding site of Hsp90.
Urban LoRa networks promise to provide a cost-efficient and scalable communication backbone for smart cities. One core challenge in rolling out and operating these networks is radio network planning, i.e., precise predictions about possible new locations and their impact on network coverage. Path loss models aid in this task, but evaluating and comparing different models requires a sufficiently large set of high-quality received packet power samples. In this paper, we report on a corresponding large-scale measurement study covering an urban area of 200km2 over a period of 230 days using sensors deployed on garbage trucks, resulting in more than 112 thousand high-quality samples for received packet power. Using this data, we compare eleven previously proposed path loss models and additionally provide new coefficients for the Log-distance model. Our results reveal that the Log-distance model and other well-known empirical models such as Okumura or Winner+ provide reasonable estimations in an urban environment, and terrain based models such as ITM or ITWOM have no advantages. In addition, we derive estimations for the needed sample size in similar measurement campaigns. To stimulate further research in this direction, we make all our data publicly available.
The promotion of sustainable packaging is part of the European Green Deal and plays a key role in the EU’s social and political strategy. One option is the use of renewable resources and biomass waste as raw materials for polymer production. Lignocellulose biomass from annual and perennial industrial crops and agricultural residues are a major source of polysaccharides, proteins, and lignin, and can also be used to obtain plant-based extracts and essential oils. Therefore, these biomasses are considered as potential substitute for fossil-based resources. Here, the status quo of bio-based polymers is discussed and evaluated in terms of properties related to packaging applications such as gas and water vapor permeability as well as mechanical properties. So far, their practical use is still restricted due to lower performance in fundamental packaging functions that directly influence food quality and safety, the length of shelf life and thus the amount of food waste. Besides bio-based polymers, this review focuses on plant extracts as active packaging agents. Incorporating extracts of herbs, flowers, trees, and their fruits is inevitable to achieve desired material properties that are capable to prolong the food shelf life. Finally, the adoption potential of packaging based on polymers from renewable resources is discussed from a bioeconomy perspective.
Risk-based authentication (RBA) aims to strengthen password-based authentication rather than replacing it. RBA does this by monitoring and recording additional features during the login process. If feature values at login time differ significantly from those observed before, RBA requests an additional proof of identification. Although RBA is recommended in the NIST digital identity guidelines, it has so far been used almost exclusively by major online services. This is partly due to a lack of open knowledge and implementations that would allow any service provider to roll out RBA protection to its users.
To close this gap, we provide a first in-depth analysis of RBA characteristics in a practical deployment. We observed N=780 users with 247 unique features on a real-world online service for over 1.8 years. Based on our collected data set, we provide (i) a behavior analysis of two RBA implementations that were apparently used by major online services in the wild, (ii) a benchmark of the features to extract a subset that is most suitable for RBA use, (iii) a new feature that has not been used in RBA before, and (iv) factors which have a significant effect on RBA performance. Our results show that RBA needs to be carefully tailored to each online service, as even small configuration adjustments can greatly impact RBA's security and usability properties. We provide insights on the selection of features, their weightings, and the risk classification in order to benefit from RBA after a minimum number of login attempts.
Reinforcement learning (RL) algorithms should learn as much as possible about the environment but not the properties of the physics engines that generate the environment. There are multiple algorithms that solve the task in a physics engine based environment but there is no work done so far to understand if the RL algorithms can generalize across physics engines. In this work, we compare the generalization performance of various deep reinforcement learning algorithms on a variety of control tasks. Our results show that MuJoCo is the best engine to transfer the learning to other engines. On the other hand, none of the algorithms generalize when trained on PyBullet. We also found out that various algorithms have a promising generalizability if the effect of random seeds can be minimized on their performance.
Facial emotion recognition is the task to classify human emotions in face images. It is a difficult task due to high aleatoric uncertainty and visual ambiguity. A large part of the literature aims to show progress by increasing accuracy on this task, but this ignores the inherent uncertainty and ambiguity in the task. In this paper we show that Bayesian Neural Networks, as approximated using MC-Dropout, MC-DropConnect, or an Ensemble, are able to model the aleatoric uncertainty in facial emotion recognition, and produce output probabilities that are closer to what a human expects. We also show that calibration metrics show strange behaviors for this task, due to the multiple classes that can be considered correct, which motivates future work. We believe our work will motivate other researchers to move away from Classical and into Bayesian Neural Networks.
In this paper we introduce the Perception for Autonomous Systems (PAZ) software library. PAZ is a hierarchical perception library that allow users to manipulate multiple levels of abstraction in accordance to their requirements or skill level. More specifically, PAZ is divided into three hierarchical levels which we refer to as pipelines, processors, and backends. These abstractions allows users to compose functions in a hierarchical modular scheme that can be applied for preprocessing, data-augmentation, prediction and postprocessing of inputs and outputs of machine learning (ML) models. PAZ uses these abstractions to build reusable training and prediction pipelines for multiple robot perception tasks such as: 2D keypoint estimation, 2D object detection, 3D keypoint discovery, 6D pose estimation, emotion classification, face recognition, instance segmentation, and attention mechanisms.
Fundamental hydrogen storage properties of TiFe-alloy with partial substitution of Fe by Ti and Mn
(2020)
TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material promising for large-scale applications of solid-state hydrogen storage. On the other hand, activation and kinetic issues should be amended and the role of elemental substitution should be further understood. This work investigates the thermodynamic changes induced by the variation of Ti content along the homogeneity range of the TiFe phase (Ti:Fe ratio from 1:1 to 1:0.9) and of the substitution of Mn for Fe between 0 and 5 at.%. In all considered alloys, the major phase is TiFe-type together with minor amounts of TiFe2 or \b{eta}-Ti-type and Ti4Fe2O-type at the Ti-poor and rich side of the TiFe phase domain, respectively. Thermodynamic data agree with the available literature but offer here a comprehensive picture of hydrogenation properties over an extended Ti and Mn compositional range. Moreover, it is demonstrated that Ti-rich alloys display enhanced storage capacities, as long as a limited amount of \b{eta}-Ti is formed. Both Mn and Ti substitutions increase the cell parameter by possibly substituting Fe, lowering the plateau pressures and decreasing the hysteresis of the isotherms. A full picture of the dependence of hydrogen storage properties as a function of the composition will be discussed, together with some observed correlations.
Deep learning models are extensively used in various safety critical applications. Hence these models along with being accurate need to be highly reliable. One way of achieving this is by quantifying uncertainty. Bayesian methods for UQ have been extensively studied for Deep Learning models applied on images but have been less explored for 3D modalities such as point clouds often used for Robots and Autonomous Systems. In this work, we evaluate three uncertainty quantification methods namely Deep Ensembles, MC-Dropout and MC-DropConnect on the DarkNet21Seg 3D semantic segmentation model and comprehensively analyze the impact of various parameters such as number of models in ensembles or forward passes, and drop probability values, on task performance and uncertainty estimate quality. We find that Deep Ensembles outperforms other methods in both performance and uncertainty metrics. Deep ensembles outperform other methods by a margin of 2.4% in terms of mIOU, 1.3% in terms of accuracy, while providing reliable uncertainty for decision making.
Describing the elephant: a foundational model of human needs, motivation, behaviour, and wellbeing
(2020)
Models of basic psychological needs have been present and popular in the academic and lay literature for more than a century yet reviews of needs models show an astonishing lack of consensus. This raises the question of what basic human psychological needs are and if this can be consolidated into a model or framework that can align previous research and empirical study. The authors argue that the lack of consensus arises from researchers describing parts of the proverbial elephant correctly but failing to describe the full elephant. Through redefining what human needs are and matching this to an evolutionary framework we can see broad consensus across needs models and neatly slot constructs and psychological and behavioural theories into this framework. This enables a descriptive model of drives, motives, and well-being that can be simply outlined but refined enough to do justice to the complexities of human behaviour. This also raises some issues of how subjective well-being is and should be measured. Further avenues of research and how to continue building this model and framework are proposed.
Graph drawing with spring embedders employs a V x V computation phase over the graph's vertex set to compute repulsive forces. Here, the efficacy of forces diminishes with distance: a vertex can effectively only influence other vertices in a certain radius around its position. Therefore, the algorithm lends itself to an implementation using search data structures to reduce the runtime complexity. NVIDIA RT cores implement hierarchical tree traversal in hardware. We show how to map the problem of finding graph layouts with force-directed methods to a ray tracing problem that can subsequently be implemented with dedicated ray tracing hardware. With that, we observe speedups of 4x to 13x over a CUDA software implementation.
Modern Monte-Carlo-based rendering systems still suffer from the computational complexity involved in the generation of noise-free images, making it challenging to synthesize interactive previews. We present a framework suited for rendering such previews of static scenes using a caching technique that builds upon a linkless octree. Our approach allows for memory-efficient storage and constant-time lookup to cache diffuse illumination at multiple hitpoints along the traced paths. Non-diffuse surfaces are dealt with in a hybrid way in order to reconstruct view-dependent illumination while maintaining interactive frame rates. By evaluating the visual fidelity against ground truth sequences and by benchmarking, we show that our approach compares well to low-noise path traced results, but with a greatly reduced computational complexity allowing for interactive frame rates. This way, our caching technique provides a useful tool for global illumination previews and multi-view rendering.
Long-term variability of solar irradiance and its implications for photovoltaic power in West Africa
(2020)
This paper addresses long-term changes in solar irradiance for West Africa (3° N to 20° N and 20° W to 16° E) and its implications for photovoltaic power systems. Here we use satellite irradiance (Surface Solar Radiation Data Set-Heliosat, Edition 2.1, SARAH-2.1) to derive photovoltaic yields. Based on 35 years of data (1983–2017) the temporal and regional variability as well as long-term trends of global and direct horizontal irradiance are analyzed. Furthermore, at four locations a detailed time series analysis is undertaken. The dry and the wet season are considered separately.
Object detectors have improved considerably in the last years by using advanced CNN architectures. However, many detector hyper-parameters are generally manually tuned, or they are used with values set by the detector authors. Automatic Hyper-parameter optimization has not been explored in improving CNN-based object detectors hyper-parameters. In this work, we propose the use of Black-box optimization methods to tune the prior/default box scales in Faster R-CNN and SSD, using Bayesian Optimization, SMAC, and CMA-ES. We show that by tuning the input image size and prior box anchor scale on Faster R-CNN mAP increases by 2% on PASCAL VOC 2007, and by 3% with SSD. On the COCO dataset with SSD there are mAP improvement in the medium and large objects, but mAP decreases by 1% in small objects. We also perform a regression analysis to find the significant hyper-parameters to tune.
4GREAT is an extension of the German Receiver for Astronomy at Terahertz frequencies (GREAT) operated aboard the Stratospheric Observatory for Infrared Astronomy (SOFIA). The spectrometer comprises four different detector bands and their associated subsystems for simultaneous and fully independent science operation. All detector beams are co-aligned on the sky. The frequency bands of 4GREAT cover 491-635, 890-1090, 1240-1525 and 2490-2590 GHz, respectively. This paper presents the design and characterization of the instrument, and its in-flight performance. 4GREAT saw first light in June 2018, and has been offered to the interested SOFIA communities starting with observing cycle 6.
Turbulent compressible flows are traditionally simulated using explicit Eulerian time integration applied to the Navier-Stokes equations. However, the associated Courant-Friedrichs-Lewy condition severely restricts the maximum time step size. Exploiting the Lagrangian nature of the Boltzmann equation's material derivative, we now introduce a feasible three-dimensional semi-Lagrangian lattice Boltzmann method (SLLBM), which elegantly circumvents this restriction. Previous lattice Boltzmann methods for compressible flows were mostly restricted to two dimensions due to the enormous number of discrete velocities needed in three dimensions. In contrast, this Rapid Communication demonstrates how cubature rules enhance the SLLBM to yield a three-dimensional velocity set with only 45 discrete velocities. Based on simulations of a compressible Taylor-Green vortex we show that the new method accurately captures shocks or shocklets as well as turbulence in 3D without utilizing additional filtering or stabilizing techniques, even when the time step sizes are up to two orders of magnitude larger compared to simulations in the literature. Our new method therefore enables researchers for the first time to study compressible turbulent flows by a fully explicit scheme, whose range of admissible time step sizes is only dictated by physics, while being decoupled from the spatial discretization.
In complex, expensive optimization domains we often narrowly focus on finding high performing solutions, instead of expanding our understanding of the domain itself. But what if we could quickly understand the complex behaviors that can emerge in said domains instead? We introduce surrogate-assisted phenotypic niching, a quality diversity algorithm which allows to discover a large, diverse set of behaviors by using computationally expensive phenotypic features. In this work we discover the types of air flow in a 2D fluid dynamics optimization problem. A fast GPU-based fluid dynamics solver is used in conjunction with surrogate models to accurately predict fluid characteristics from the shapes that produce the air flow. We show that these features can be modeled in a data-driven way while sampling to improve performance, rather than explicitly sampling to improve feature models. Our method can reduce the need to run an infeasibly large set of simulations while still being able to design a large diversity of air flows and the shapes that cause them. Discovering diversity of behaviors helps engineers to better understand expensive domains and their solutions.
The way solutions are represented, or encoded, is usually the result of domain knowledge and experience. In this work, we combine MAP-Elites with Variational Autoencoders to learn a Data-Driven Encoding (DDE) that captures the essence of the highest-performing solutions while still able to encode a wide array of solutions. Our approach learns this data-driven encoding during optimization by balancing between exploiting the DDE to generalize the knowledge contained in the current archive of elites and exploring new representations that are not yet captured by the DDE. Learning representation during optimization allows the algorithm to solve high-dimensional problems, and provides a low-dimensional representation which can be then be re-used. We evaluate the DDE approach by evolving solutions for inverse kinematics of a planar arm (200 joint angles) and for gaits of a 6-legged robot in action space (a sequence of 60 positions for each of the 12 joints). We show that the DDE approach not only accelerates and improves optimization, but produces a powerful encoding that captures a bias for high performance while expressing a variety of solutions.
In optimization methods that return diverse solution sets, three interpretations of diversity can be distinguished: multi-objective optimization which searches diversity in objective space, multimodal optimization which tries spreading out the solutions in genetic space, and quality diversity which performs diversity maintenance in phenotypic space. We introduce niching methods that provide more flexibility to the analysis of diversity and a simple domain to compare and provide insights about the paradigms. We show that multiobjective optimization does not always produce much diversity, quality diversity is not sensitive to genetic neutrality and creates the most diverse set of solutions, and multimodal optimization produces higher fitness solutions. An autoencoder is used to discover phenotypic features automatically, producing an even more diverse solution set. Finally, we make recommendations about when to use which approach.
Grasp verification is advantageous for autonomous manipulation robots as they provide the feedback required for higher level planning components about successful task completion. However, a major obstacle in doing grasp verification is sensor selection. In this paper, we propose a vision based grasp verification system using machine vision cameras, with the verification problem formulated as an image classification task. Machine vision cameras consist of a camera and a processing unit capable of on-board deep learning inference. The inference in these low-power hardware are done near the data source, reducing the robot's dependence on a centralized server, leading to reduced latency, and improved reliability. Machine vision cameras provide the deep learning inference capabilities using different neural accelerators. Although, it is not clear from the documentation of these cameras what is the effect of these neural accelerators on performance metrics such as latency and throughput. To systematically benchmark these machine vision cameras, we propose a parameterized model generator that generates end to end models of Convolutional Neural Networks(CNN). Using these generated models we benchmark latency and throughput of two machine vision cameras, JeVois A33 and Sipeed Maix Bit. Our experiments demonstrate that the selected machine vision camera and the deep learning models can robustly verify grasp with 97% per frame accuracy.
Comparative Evaluation of Pretrained Transfer Learning Models on Automatic Short Answer Grading
(2020)
Automatic Short Answer Grading (ASAG) is the process of grading the student answers by computational approaches given a question and the desired answer. Previous works implemented the methods of concept mapping, facet mapping, and some used the conventional word embeddings for extracting semantic features. They extracted multiple features manually to train on the corresponding datasets. We use pretrained embeddings of the transfer learning models, ELMo, BERT, GPT, and GPT-2 to assess their efficiency on this task. We train with a single feature, cosine similarity, extracted from the embeddings of these models. We compare the RMSE scores and correlation measurements of the four models with previous works on Mohler dataset. Our work demonstrates that ELMo outperformed the other three models. We also, briefly describe the four transfer learning models and conclude with the possible causes of poor results of transfer learning models.
Traffic sign recognition is an important component of many advanced driving assistance systems, and it is required for full autonomous driving. Computational performance is usually the bottleneck in using large scale neural networks for this purpose. SqueezeNet is a good candidate for efficient image classification of traffic signs, but in our experiments it does not reach high accuracy, and we believe this is due to lack of data, requiring data augmentation. Generative adversarial networks can learn the high dimensional distribution of empirical data, allowing the generation of new data points. In this paper we apply pix2pix GANs architecture to generate new traffic sign images and evaluate the use of these images in data augmentation. We were motivated to use pix2pix to translate symbolic sign images to real ones due to the mode collapse in Conditional GANs. Through our experiments we found that data augmentation using GAN can increase classification accuracy for circular traffic signs from 92.1% to 94.0%, and for triangular traffic signs from 93.8% to 95.3%, producing an overall improvement of 2%. However some traditional augmentation techniques can outperform GAN data augmentation, for example contrast variation in circular traffic signs (95.5%) and displacement on triangular traffic signs (96.7 %). Our negative results shows that while GANs can be naively used for data augmentation, they are not always the best choice, depending on the problem and variability in the data.
Background: Virtual reality combined with spherical treadmills is used across species for studying neural circuits underlying navigation.
New Method: We developed an optical flow-based method for tracking treadmil ball motion in real-time using a single high-resolution camera.
Results: Tracking accuracy and timing were determined using calibration data. Ball tracking was performed at 500 Hz and integrated with an open source game engine for virtual reality projection. The projection was updated at 120 Hz with a latency with respect to ball motion of 30 ± 8 ms.
Comparison: with Existing Method(s) Optical flow based tracking of treadmill motion is typically achieved using optical mice. The camera-based optical flow tracking system developed here is based on off-the-shelf components and offers control over the image acquisition and processing parameters. This results in flexibility with respect to tracking conditions – such as ball surface texture, lighting conditions, or ball size – as well as camera alignment and calibration.
Conclusions: A fast system for rotational ball motion tracking suitable for virtual reality animal behavior across different scales was developed and characterized.
In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.
Background 3-hydroxy-3-methylglutaryl-coenzyme A lyase deficiency (HMGCLD) is an autosomal recessive disorder of ketogenesis and leucine degradation due to mutations in HMGCL .
Method We performed a systematic literature search to identify all published cases. 211 patients of whom relevant clinical data were available were included in this analysis. Clinical course, biochemical findings and mutation data are highlighted and discussed. An overview on all published HMGCL variants is provided.
Results More than 95% of patients presented with acute metabolic decompensation. Most patients manifested within the first year of life, 42.4% already neonatally. Very few individuals remained asymptomatic. The neurologic long-term outcome was favorable with 62.6% of patients showing normal development.
Conclusion This comprehensive data analysis provides a systematic overview on all published cases with HMGCLD including a list of all known HMGCL mutations.
2-methylacetoacetyl-coenzyme A thiolase (beta-ketothiolase) deficiency: one disease - two pathways
(2019)
Background: 2-methylacetoacetyl-coenzyme A thiolase deficiency (MATD; deficiency of mitochondrial acetoacetyl-coenzyme A thiolase T2/ “beta-ketothiolase”) is an autosomal recessive disorder of ketone body utilization and isoleucine degradation due to mutations in ACAT1.
Methods: We performed a systematic literature search for all available clinical descriptions of patients with MATD. 244 patients were identified and included in this analysis. Clinical course and biochemical data are presented and discussed.
Results: For 89.6 % of patients at least one acute metabolic decompensation was reported. Age at first symptoms ranged from 2 days to 8 years (median 12 months). More than 82% of patients presented in the first two years of life, while manifestation in the neonatal period was the exception (3.4%). 77.0% (157 of 204 patients) of patients showed normal psychomotor development without neurologic abnormalities.
Conclusion: This comprehensive data analysis provides a systematic overview on all cases with MATD identified in the literature. It demonstrates that MATD is a rather benign disorder with often favourable outcome, when compared with many other organic acidurias.
This work introduces a semi-Lagrangian lattice Boltzmann (SLLBM) solver for compressible flows (with or without discontinuities). It makes use of a cell-wise representation of the simulation domain and utilizes interpolation polynomials up to fourth order to conduct the streaming step. The SLLBM solver allows for an independent time step size due to the absence of a time integrator and for the use of unusual velocity sets, like a D2Q25, which is constructed by the roots of the fifth-order Hermite polynomial. The properties of the proposed model are shown in diverse example simulations of a Sod shock tube, a two-dimensional Riemann problem and a shock-vortex interaction. It is shown that the cell-based interpolation and the use of Gauss-Lobatto-Chebyshev support points allow for spatially high-order solutions and minimize the mass loss caused by the interpolation. Transformed grids in the shock-vortex interaction show the general applicability to non-uniform grids.
During the dawn of chemistry when the temperature of the young Universe had fallen below ∼4000 K, the ions of the light elements produced in Big Bang nucleosynthesis recombined in reverse order of their ionization potential. With its higher ionization potentials, He++ (54.5 eV) and He+ (24.6 eV) combined first with free electrons to form the first neutral atom, prior to the recombination of hydrogen (13.6 eV). At that time, in this metal-free and low-density environment, neutral helium atoms formed the Universe's first molecular bond in the helium hydride ion HeH+, by radiative association with protons (He + H+ → HeH+ + hν). As recombination progressed, the destruction of HeH+ (HeH+ + H → He + H+2) created a first path to the formation of molecular hydrogen, marking the beginning of the Molecular Age. Despite its unquestioned importance for the evolution of the early Universe, the HeH+ molecule has so far escaped unequivocal detection in interstellar space. In the laboratory, the ion was discovered as long ago as 1925, but only in the late seventies was the possibility that HeH+ might exist in local astrophysical plasmas discussed. In particular, the conditions in planetary nebulae were shown to be suitable for the production of potentially detectable HeH+ column densities: the hard radiation field from the central hot white dwarf creates overlapping Strömgren spheres, where HeH+ is predicted to form, primarily by radiative association of He+ and H. With the GREAT spectrometer onboard SOFIA, the HeH+ rotational ground-state transition at λ149.1 μm is now accessible. We report here its detection towards the planetary nebula NGC7027.
In the literature on occupational stress and recovery from work several facets of thinking about work in off-job time have been conceptualized. However, research on the focal concepts is currently rather disintegrated. In this study we take a closer look at the five most established concepts, namely (1) psychological detachment, (2) affective rumination, (3) problem-solving pondering, (4) positive work reflection, and (5) negative work reflection. More specifically, we scrutinized (1) whether the five facets of work-related rumination are empirically distinct, (2) whether they yield differential associations with different facets of employee well-being (burnout, work engagement, thriving, satisfaction with life, and flourishing), and (3) to what extent the five facets can be distinguished from and relate to conceptually similar constructs, such as irritation, worry, and neuroticism. We applied structural equation modeling techniques to cross-sectional survey data from 474 employees. Our results provide evidence that (1) the five facets of work-related rumination are highly related, yet empirically distinct, (2) that each facet contributes uniquely to explain variance in certain aspects of employee well-being, and (3) that they are distinct from related concepts, albeit there is a high overlap between (lower levels of) psychological detachment and cognitive irritation. Our study contributes to clarify the structure of work-related rumination and extends the nomological network around different types of thinking about work in off-job time and employee well-being.
Although work events can be regarded as pivotal elements of organizational life, only a few studies have examined how positive and negative events relate to and combine to affect work engagement over time. Theory suggests that to better understand how current events affect work engagement (WE), we have to account for recent events that have preceded these current events. We present competing theoretical views on how recent and current work events may affect employees (e.g., getting used to a high frequency of negative events or becoming more sensitive to negative events). Although the occurrence of events implies discrete changes in the experience of work, prior research has not considered whether work events actually accumulate to sustained mid-term changes in WE. To address these gaps in the literature, we conducted a week-level longitudinal study across a period of 15 consecutive weeks among 135 employees, which yielded 849 weekly observations. While positive events were associated with higher levels of WE within the same week, negative events were not. Our results support neither satiation nor sensitization processes. However, high frequencies of negative events in the preceding week amplified the beneficial effects of positive events on WE in the current week. Growth curve analyses show that the benefits of positive events accumulate to sustain high levels of WE. WE dissipates in the absence of continuous experience of positive events. Our study adds a temporal component and informs research that has taken a feature-oriented perspective on the dynamic interplay of job demands and resources.
Start-ups stehen im Wettbewerb um qualifizierte Mitarbeiter in starker Konkurrenz zu etablierten Unternehmen und Konzernen. Der Bedarf an Fachkräften (etwa Software-Entwicklern) ist größer als je zuvor [1]. Wie stellen sich Start-ups als Arbeitgeber dar, um Personal für sich zu gewinnen? Dieser Frage wurde im Rahmen der Studie „Start-ups als Arbeitgeber“ nachgegangen.
Die Bilder aus dem Silicon Valley sind bekannt: Das Großraumbüro mit den Sitzecken zum Zurückziehen. Schaukeln, Kickern und Videospiele zum Relaxen in den Arbeitspausen. Überall gibt es etwas zu essen und zu trinken, und das natürlich gratis. – Diese Vorstellungen haben viele im Kopf. Finden sich diese Bilder in der Selbstdarstellung deutscher Start-ups als Arbeitgeber wieder?
Die hier vorgestellte Studie will keine allgemeingültigen Ergebnisse liefern, sondern ist explorativ angelegt und soll zur weiteren Beschäftigung mit diesem Forschungsfeld in Wissenschaft und Praxis anregen.
Differential-Algebraic Equations and Beyond: From Smooth to Nonsmooth Constrained Dynamical Systems
(2018)
The present article presents a summarizing view at differential-algebraic equations (DAEs) and analyzes how new application fields and corresponding mathematical models lead to innovations both in theory and in numerical analysis for this problem class. Recent numerical methods for nonsmooth dynamical systems subject to unilateral contact and friction illustrate the topicality of this development.
Renewable resources gain increasing interest as source for environmentally benign biomaterials, such as drug encapsulation/release compounds, and scaffolds for tissue engineering in regenerative medicine. Being the second largest naturally abundant polymer, the interest in lignin valorization for biomedical utilization is rapidly growing. Depending on resource and isolation procedure, lignin shows specific antioxidant and antimicrobial activity. Today, efforts in research and industry are directed toward lignin utilization as renewable macromolecular building block for the preparation of polymeric drug encapsulation and scaffold materials. Within the last five years, remarkable progress has been made in isolation, functionalization and modification of lignin and lignin-derived compounds. However, literature so far mainly focuses lignin-derived fuels, lubricants and resins. The purpose of this review is to summarize the current state of the art and to highlight the most important results in the field of lignin-based materials for potential use in biomedicine (reported in 2014–2018). Special focus is drawn on lignin-derived nanomaterials for drug encapsulation and release as well as lignin hybrid materials used as scaffolds for guided bone regeneration in stem cell-based therapies.
Antioxidant activity is an essential feature required for oxygen-sensitive merchandise and goods, such as food and corresponding packaging as well as materials used in cosmetics and biomedicine. For example, vanillin, one of the most prominent antioxidants, is fabricated from lignin, the second most abundant natural polymer in the world. Antioxidant potential is primarily related to the termination of oxidation propagation reactions through hydrogen transfer. The application of technical lignin as a natural antioxidant has not yet been implemented in the industrial sector, mainly due to the complex heterogeneous structure and polydispersity of lignin. Thus, current research focuses on various isolation and purification strategies to improve the compatibility of lignin material with substrates and enhancing its stabilizing effect.
Current robot platforms are being employed to collaborate with humans in a wide range of domestic and industrial tasks. These environments require autonomous systems that are able to classify and communicate anomalous situations such as fires, injured persons, car accidents; or generally, any potentially dangerous situation for humans. In this paper we introduce an anomaly detection dataset for the purpose of robot applications as well as the design and implementation of a deep learning architecture that classifies and describes dangerous situations using only a single image as input. We report a classification accuracy of 97 % and METEOR score of 16.2. We will make the dataset publicly available after this paper is accepted.
In this paper we propose an implement a general convolutional neural network (CNN) building framework for designing real-time CNNs. We validate our models by creating a real-time vision system which accomplishes the tasks of face detection, gender classification and emotion classification simultaneously in one blended step using our proposed CNN architecture. After presenting the details of the training procedure setup we proceed to evaluate on standard benchmark sets. We report accuracies of 96% in the IMDB gender dataset and 66% in the FER-2013 emotion dataset. Along with this we also introduced the very recent real-time enabled guided back-propagation visualization technique. Guided back-propagation uncovers the dynamics of the weight changes and evaluates the learned features. We argue that the careful implementation of modern CNN architectures, the use of the current regularization methods and the visualization of previously hidden features are necessary in order to reduce the gap between slow performances and real-time architectures. Our system has been validated by its deployment on a Care-O-bot 3 robot used during RoboCup@Home competitions. All our code, demos and pre-trained architectures have been released under an open-source license in our public repository.
The MAP-Elites algorithm produces a set of high-performing solutions that vary according to features defined by the user. This technique has the potential to be a powerful tool for design space exploration, but is limited by the need for numerous evaluations. The Surrogate-Assisted Illumination algorithm (SAIL), introduced here, integrates approximative models and intelligent sampling of the objective function to minimize the number of evaluations required by MAP-Elites.
The ability of SAIL to efficiently produce both accurate models and diverse high performing solutions is illustrated on a 2D airfoil design problem. The search space is divided into bins, each holding a design with a different combination of features. In each bin SAIL produces a better performing solution than MAP-Elites, and requires several orders of magnitude fewer evaluations. The CMA-ES algorithm was used to produce an optimal design in each bin: with the same number of evaluations required by CMA-ES to find a near-optimal solution in a single bin, SAIL finds solutions of similar quality in every bin.
Today, more than 70 million tons of lignin are produced by the pulp and paper industry every year. However, the utilization of lignin as a source for chemical synthesis is still limited due to the complex and heterogeneous lignin structure. The purpose of this study was a selective photodegradation of industrially available kraft lignin in order to obtain appropriate fragments and building block chemicals for further utilization, e.g. polymerization. Thus, kraft lignin obtained from soft wood black liquor by acidification was dissolved in sodium hydroxide and irradiated at a wavelength of 254 nm with and without the presence of titanium dioxide in various concentrations. Analyses of the irradiated products via SEC showed decreasing molar masses and decreasing polydispersity indices over time. At the end of the irradiation period the lignin was depolymerised to form fragments as small as the lignin monomers. TOC analyses showed minimal mineralisation due to the depolymerisation process.
Since being introduced in the sixties and seventies, semi-implicit RosenbrockWanner (ROW) methods have become an important tool for the timeintegration of ODE and DAE problems. Over the years, these methods have been further developed in order to save computational effort by regarding approximations with respect to the given Jacobian [5], reduce effects of order reduction by introducing additional conditions [2, 4] or use advantages of partial explicit integration by considering underlying Runge-Kutta formulations [1]. As a consequence, there is a large number of different ROW-type schemes with characteristic properties for solving various problem formulations given in literature today.
TinyECC 2.0 is an open source library for Elliptic Curve Cryptography (ECC) in wireless sensor networks. This paper analyzes the side channel susceptibility of TinyECC 2.0 on a LOTUS sensor node platform. In our work we measured the electromagnetic (EM) emanation during computation of the scalar multiplication using 56 different configurations of TinyECC 2.0. All of them were found to be vulnerable, but to a different degree. The different degrees of leakage include adversary success using (i) Simple EM Analysis (SEMA) with a single measurement, (ii) SEMA using averaging, and (iii) Multiple-Exponent Single-Data (MESD) with a single measurement of the secret scalar. It is extremely critical that in 30 TinyECC 2.0 configurations a single EM measurement of an ECC private key operation is sufficient to simply read out the secret scalar. MESD requires additional adversary capabilities and it affects all TinyECC 2.0 configurations, again with only a single measurement of the ECC private key operation. These findings give evidence that in security applications a configuration of TinyECC 2.0 should be chosen that withstands SEMA with a single measurement and, beyond that, an addition of appropriate randomizing countermeasures is necessary.
Humans exhibit flexible and robust behavior in achieving their goals. We make suitable substitutions for objects, actions, or tools to get the job done. When opportunities that would allow us to reach our goals with less effort arise, we often take advantage of them. Robots are not nearly as robust in handling such situations. Enabling a domestic service robot to find ways to get a job done by making substitutions is the goal of our work. In this paper, we highlight the challenges faced in our approach to combine Hierarchical Task Network planning, Description Logics, and the notions of affordances and conceptual similarity. We present open questions in modeling the necessary knowledge, creating planning problems, and enabling the system to handle cases where plan generation fails due to missing/unavailable objects.
We derive rates of convergence for limit theorems that reveal the intricate structure of the phase transitions in a mean-field version of the Blume-Emery-Griffith model. The theorems consist of scaling limits for the total spin. The model depends on the inverse temperature β and the interaction strength K. The rates of convergence results are obtained as (β,K) converges along appropriate sequences (βn,Kn) to points belonging to various subsets of the phase diagram which include a curve of second-order points and a tricritical point. We apply Stein's method for normal and non-normal approximation avoiding the use of transforms and supplying bounds, such as those of Berry-Esseen quality, on approximation error. We observe an additional phase transition phenomenon in the sense that depending on how fast Kn and βn are converging to points in various subsets of the phase diagram, different rates of convergences to one and the same limiting distribution occur.
In this paper, we describe an approach that enables an autonomous system to infer the semantics of a command (i.e. a symbol sequence representing an action) in terms of the relations between changes in the observations and the action instances. We present a method of how to induce a theory (i.e. a semantic description) of the meaning of a command in terms of a minimal set of background knowledge. The only thing we have is a sequence of observations from which we extract what kinds of effects were caused by performing the command. This way, we yield a description of the semantics of the action and, hence, a definition.
The development of robot control programs is a complex task. Many robots are different in their electrical and mechanical structure which is also reflected in the software. Specific robot software environments support the program development, but are mainly text-based and usually applied by experts in the field with profound knowledge of the target robot. This paper presents a graphical programming environment which aims to ease the development of robot control programs. In contrast to existing graphical robot programming environments, our approach focuses on the composition of parallel action sequences. The developed environment allows to schedule independent robot actions on parallel execution lines and provides mechanism to avoid side-effects of parallel actions. The developed environment is platform-independent and based on the model-driven paradigm. The feasibility of our approach is shown by the application of the sequencer to a simulated service robot and a robot for educational purpose.
Suppose we have n keys, n access probabilities for the keys, and n+1 access probabilities for the gaps between the keys. Let h_min(n) be the minimal height of a binary search tree for n keys. We consider the problem to construct an optimal binary search tree with near minimal height, i.e.\ with height h <= h_min(n) + Delta for some fixed Delta. It is shown, that for any fixed Delta optimal binary search trees with near minimal height can be constructed in time O(n^2). This is as fast as in the unrestricted case. So far, the best known algorithms for the construction of height-restricted optimal binary search trees have running time O(L n^2), whereby L is the maximal permitted height. Compared to these algorithms our algorithm is at least faster by a factor of log n, because L is lower bounded by log n.
In this article we introduce the concept and the first implementation of a lightweight client-server-framework as middleware for distributed computing. On the client side an installation without administrative rights or privileged ports can turn any computer into a worker node. Only a Java runtime environment and the JAR files comprising the workflow client are needed. To connect all clients to the engine one open server port is sufficient. The engine submits data to the clients and orchestrates their work by workflow descriptions from a central database. Clients request new task descriptions periodically, thus the system is robust against network failures. In the basic set-up, data up- and downloads are handled via HTTP communication with the server. The performance of the modular system could additionally be improved using dedicated file servers or distributed network file systems. We demonstrate the design features of the proposed engine in real-world applications from mechanical engineering. We have used this system on a compute cluster in design-of-experiment studies, parameter optimisations and robustness validations of finite element structures.
The prototype of a workflow system for the submission of content to a digital object repository is here presented. It is based entirely on open-source standard components and features a service-oriented architecture. The front-end consists of Java Business Process Management (jBPM), Java Server Faces (JSF), and Java Server Pages (JSP). A Fedora Repository and a mySQL data base management system serve as a back-end. The communication between front-end and back-end uses a SOAP minimal binding stub. We describe the design principles and the construction of the prototype and discuss the possibilities and limitations of work ow creation by administrators. The code of the prototype is open-source and can be retrieved in the project escipub at http://sourceforge.net/ .