With the performance of central processing units (CPUs) having effectively reached a limit, parallel processing offers an alternative for applications with high computational demands. Modern graphics processing units (GPUs) are massively parallel processors that can execute simultaneously thousands of light-weight processes. In this study, we propose and implement a parallel GPU-based design of a popular method that is used for the analysis of brain magnetic resonance imaging (MRI). More specifically, we are concerned with a model-based approach for extracting tissue structural information from diffusion-weighted (DW) MRI data. DW-MRI offers, through tractography approaches, the only way to study brain structural connectivity, non-invasively and in-vivo. We parallelise the Bayesian inference framework for the ball & stick model, as it is implemented in the tractography toolbox of the popular FSL software package (University of Oxford). For our implementation, we utilise the Compute Unified Device Architecture (CUDA) programming model. We show that the parameter estimation, performed through Markov Chain Monte Carlo (MCMC), is accelerated by at least two orders of magnitude, when comparing a single GPU with the respective sequential single-core CPU version. We also illustrate similar speed-up factors (up to 120x) when comparing a multi-GPU with a multi-CPU implementation.

Background: Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, usually derived from the interpretation of the protein crystal structure. However, it has been demonstrated that in many cases, diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact. Results: We present BINDSURF, a novel VS methodology that scans the whole protein surface in order to find new hotspots, where ligands might potentially interact with, and which is implemented in last generation massively parallel GPU hardware, allowing fast processing of large ligand databases. Conclusions: BINDSURF is an efficient and fast blind methodology for the determination of protein binding sites depending on the ligand, that uses the massively parallel architecture of GPUs for fast pre-screening of large ligand databases. Its results can also guide posterior application of more detailed VS methods in concrete binding sites of proteins, and its utilization can aid in drug discovery, design, repurposing and therefore help considerably in clinical research.

With the proliferation of unmanned aerial vehicles (UAVs) in different contexts and application areas, efforts are being made to endow these devices with enough intelligence so as to allow them to perform complex tasks with full autonomy. In particular, covering scenarios such as disaster areas may become particularly difficult due to infrastructure shortage in some areas, often impeding a cloud-based analysis of the data in near-real time. Enabling AI techniques at the edge is therefore fundamental so that UAVs themselves can both capture and process information to gain an understanding of their context, and determine the appropriate course of action in an independent manner. Towards this goal, in this paper, we take determined steps towards UAV autonomy in a disaster scenario such as a flood. In particular, we use a dataset of UAV images relative to different floods taking place in Spain, and then use an AI-based approach that relies on three widely used deep neural networks (DNNs) for semantic segmentation of images, to automatically determine the regions more affected by rains (flooded areas). The targeted algorithms are optimized for GPU-based edge computing platforms, so that the classification can be carried out on the UAVs themselves, and only the algorithm output is uploaded to the cloud for real-time tracking of the flooded areas. This way, we are able to reduce dependency on infrastructure, and to reduce network resource consumption, making the overall process greener and more robust to connection disruptions. Experimental results using different types of hardware and different architectures show that it is feasible to perform advanced real-time processing of UAV images using sophisticated DNN-based solutions.

The Mar Menor is a hypersaline coastal lagoon with high environmental value and a characteristic example of a highly anthropized hydro-ecosystem located in the southeast of Spain. An unprecedented eutrophication crisis in 2016 and 2019 with abrupt changes in the quality of its waters caused a great social alarm. Understanding and modeling the level of a eutrophication indicator, such as chlorophyll-a (Chl-a), benefits the management of this complex system. In this study, we investigate the potential machine learning (ML) methods to predict the level of Chl-a. Particularly, Multilayer Neural Networks (MLNNs) and Support Vector Regressions (SVRs) are evaluated using as a target dataset information of up to nine different water quality parameters. The most relevant input combinations were extracted using wrapper feature selection methods which simplified the structure of the model, resulting in a more accurate and efficient procedure. Although the performance in the validation phase showed that SVR models obtained better results than MLNNs, experimental results indicated that both ML algorithms provide satisfactory results in the prediction of Chl-a concentration, reaching up to 0.7 R²_CV (cross-validated coefficient of determination) for the best-fit models.