Modeling flexibility using artificial neural networks

The flexibility of distributed energy resources (DERs) can be modeled in various ways. Each model that can be used for creating feasible load profiles of a DER represents a potential model for the flexibility of that particular DER. Based on previous work, this paper presents generalized patterns for exploiting such models. Subsequently, the idea of using artificial neural networks in such patterns is evaluated. We studied different types and topologies of ANNs for the presented realization patterns and multiple device configurations, achieving a remarkably precise representation of the given devices in most of the cases. Overall, there was no single best ANN topology. Instead, a suitable individual topology had to be found for every pattern and device configuration. In addition to the best performing ANNs for each pattern and configuration that is presented in this paper all data from our experiments is published online. The paper is concluded with an evaluation of a classification based pattern using data of a real combined heat and power plant in a smart building

State-based load profile generation for modeling energetic flexibility

Communicating the energetic flexibility of distributed energy resources (DERs) is a key requirement for enabling explicit and targeted requests to steer their behavior. The approach presented in this paper allows the generation of load profiles that are likely to be feasible, which means the load profiles can be reproduced by the respective DERs. It also allows to conduct a targeted search for specific load profiles. Aside from load profiles for individual DERs, load profiles for aggregates of multiple DERs can be generated. We evaluate the approach by training and testing artificial neural networks (ANNs) for three configurations of DERs. Even for aggregates of multiple DERs, ratios of feasible load profiles to the total number of generated load profiles of over 99% can be achieved. The trained ANNs act as surrogate models for the represented DERs. Using these models, a demand side manager is able to determine beneficial load profiles. The resulting load profiles can then be used as target schedules which the respective DERs must follow

A Survey of Adaptive Resonance Theory Neural Network Models for Engineering Applications

This survey samples from the ever-growing family of adaptive resonance theory (ART) neural network models used to perform the three primary machine learning modalities, namely, unsupervised, supervised and reinforcement learning. It comprises a representative list from classic to modern ART models, thereby painting a general picture of the architectures developed by researchers over the past 30 years. The learning dynamics of these ART models are briefly described, and their distinctive characteristics such as code representation, long-term memory and corresponding geometric interpretation are discussed. Useful engineering properties of ART (speed, configurability, explainability, parallelization and hardware implementation) are examined along with current challenges. Finally, a compilation of online software libraries is provided. It is expected that this overview will be helpful to new and seasoned ART researchers

Exploring QCD matter in extreme conditions with Machine Learning

In recent years, machine learning has emerged as a powerful computational tool and novel problem-solving perspective for physics, offering new avenues for studying strongly interacting QCD matter properties under extreme conditions. This review article aims to provide an overview of the current state of this intersection of fields, focusing on the application of machine learning to theoretical studies in high energy nuclear physics. It covers diverse aspects, including heavy ion collisions, lattice field theory, and neutron stars, and discuss how machine learning can be used to explore and facilitate the physics goals of understanding QCD matter. The review also provides a commonality overview from a methodology perspective, from data-driven perspective to physics-driven perspective. We conclude by discussing the challenges and future prospects of machine learning applications in high energy nuclear physics, also underscoring the importance of incorporating physics priors into the purely data-driven learning toolbox. This review highlights the critical role of machine learning as a valuable computational paradigm for advancing physics exploration in high energy nuclear physics.Comment: 146 pages,53 figure

Good Features to Correlate for Visual Tracking

During the recent years, correlation filters have shown dominant and spectacular results for visual object tracking. The types of the features that are employed in these family of trackers significantly affect the performance of visual tracking. The ultimate goal is to utilize robust features invariant to any kind of appearance change of the object, while predicting the object location as properly as in the case of no appearance change. As the deep learning based methods have emerged, the study of learning features for specific tasks has accelerated. For instance, discriminative visual tracking methods based on deep architectures have been studied with promising performance. Nevertheless, correlation filter based (CFB) trackers confine themselves to use the pre-trained networks which are trained for object classification problem. To this end, in this manuscript the problem of learning deep fully convolutional features for the CFB visual tracking is formulated. In order to learn the proposed model, a novel and efficient backpropagation algorithm is presented based on the loss function of the network. The proposed learning framework enables the network model to be flexible for a custom design. Moreover, it alleviates the dependency on the network trained for classification. Extensive performance analysis shows the efficacy of the proposed custom design in the CFB tracking framework. By fine-tuning the convolutional parts of a state-of-the-art network and integrating this model to a CFB tracker, which is the top performing one of VOT2016, 18% increase is achieved in terms of expected average overlap, and tracking failures are decreased by 25%, while maintaining the superiority over the state-of-the-art methods in OTB-2013 and OTB-2015 tracking datasets.Comment: Accepted version of IEEE Transactions on Image Processin

Enumeration, conformation sampling and population of libraries of peptide macrocycles for the search of chemotherapeutic cardioprotection agents

Peptides are uniquely endowed with features that allow them to perturb previously difficult to drug biomolecular targets. Peptide macrocycles in particular have seen a flurry of recent interest due to their enhanced bioavailability, tunability and specificity. Although these properties make them attractive hit-candidates in early stage drug discovery, knowing which peptides to pursue is non‐trivial due to the magnitude of the peptide sequence space. Computational screening approaches show promise in their ability to address the size of this search space but suffer from their inability to accurately interrogate the conformational landscape of peptide macrocycles. We developed an in‐silico compound enumerator that was tasked with populating a conformationally laden peptide virtual library. This library was then used in the search for cardio‐protective agents (that may be administered, reducing tissue damage during reperfusion after ischemia (heart attacks)). Our enumerator successfully generated a library of 15.2 billion compounds, requiring the use of compression algorithms, conformational sampling protocols and management of aggregated compute resources in the context of a local cluster. In the absence of experimental biophysical data, we performed biased sampling during alchemical molecular dynamics simulations in order to observe cyclophilin‐D perturbation by cyclosporine A and its mitochondrial targeted analogue. Reliable intermediate state averaging through a WHAM analysis of the biased dynamic pulling simulations confirmed that the cardio‐protective activity of cyclosporine A was due to its mitochondrial targeting. Paralleltempered solution molecular dynamics in combination with efficient clustering isolated the essential dynamics of a cyclic peptide scaffold. The rapid enumeration of skeletons from these essential dynamics gave rise to a conformation laden virtual library of all the 15.2 Billion unique cyclic peptides (given the limits on peptide sequence imposed). Analysis of this library showed the exact extent of physicochemical properties covered, relative to the bare scaffold precursor. Molecular docking of a subset of the virtual library against cyclophilin‐D showed significant improvements in affinity to the target (relative to cyclosporine A). The conformation laden virtual library, accessed by our methodology, provided derivatives that were able to make many interactions per peptide with the cyclophilin‐D target. Machine learning methods showed promise in the training of Support Vector Machines for synthetic feasibility prediction for this library. The synergy between enumeration and conformational sampling greatly improves the performance of this library during virtual screening, even when only a subset is used

Approximation and Relaxation Approaches for Parallel and Distributed Machine Learning

Large scale machine learning requires tradeoffs. Commonly this tradeoff has led practitioners to choose simpler, less powerful models, e.g. linear models, in order to process more training examples in a limited time. In this work, we introduce parallelism to the training of non-linear models by leveraging a different tradeoff--approximation. We demonstrate various techniques by which non-linear models can be made amenable to larger data sets and significantly more training parallelism by strategically introducing approximation in certain optimization steps. For gradient boosted regression tree ensembles, we replace precise selection of tree splits with a coarse-grained, approximate split selection, yielding both faster sequential training and a significant increase in parallelism, in the distributed setting in particular. For metric learning with nearest neighbor classification, rather than explicitly train a neighborhood structure we leverage the implicit neighborhood structure induced by task-specific random forest classifiers, yielding a highly parallel method for metric learning. For support vector machines, we follow existing work to learn a reduced basis set with extremely high parallelism, particularly on GPUs, via existing linear algebra libraries. We believe these optimization tradeoffs are widely applicable wherever machine learning is put in practice in large scale settings. By carefully introducing approximation, we also introduce significantly higher parallelism and consequently can process more training examples for more iterations than competing exact methods. While seemingly learning the model with less precision, this tradeoff often yields noticeably higher accuracy under a restricted training time budget