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  1. Article ; Online: GraphTar: applying word2vec and graph neural networks to miRNA target prediction.

    Przybyszewski, Jan / Malawski, Maciej / Lichołai, Sabina

    BMC bioinformatics

    2023  Volume 24, Issue 1, Page(s) 436

    Abstract: Background: MicroRNAs (miRNAs) are short, non-coding RNA molecules that regulate gene expression by binding to specific mRNAs, inhibiting their translation. They play a critical role in regulating various biological processes and are implicated in many ... ...

    Abstract Background: MicroRNAs (miRNAs) are short, non-coding RNA molecules that regulate gene expression by binding to specific mRNAs, inhibiting their translation. They play a critical role in regulating various biological processes and are implicated in many diseases, including cardiovascular, oncological, gastrointestinal diseases, and viral infections. Computational methods that can identify potential miRNA-mRNA interactions from raw data use one-dimensional miRNA-mRNA duplex representations and simple sequence encoding techniques, which may limit their performance.
    Results: We have developed GraphTar, a new target prediction method that uses a novel graph-based representation to reflect the spatial structure of the miRNA-mRNA duplex. Unlike existing approaches, we use the word2vec method to accurately encode RNA sequence information. In conjunction with the novel encoding method, we use a graph neural network classifier that can accurately predict miRNA-mRNA interactions based on graph representation learning. As part of a comparative study, we evaluate three different node embedding approaches within the GraphTar framework and compare them with other state-of-the-art target prediction methods. The results show that the proposed method achieves similar performance to the best methods in the field and outperforms them on one of the datasets.
    Conclusions: In this study, a novel miRNA target prediction approach called GraphTar is introduced. Results show that GraphTar is as effective as existing methods and even outperforms them in some cases, opening new avenues for further research. However, the expansion of available datasets is critical for advancing the field towards real-world applications.
    MeSH term(s) MicroRNAs/metabolism ; Computational Biology/methods ; Neural Networks, Computer ; Medical Oncology ; RNA, Messenger/genetics ; Algorithms
    Chemical Substances MicroRNAs ; RNA, Messenger
    Language English
    Publishing date 2023-11-17
    Publishing country England
    Document type Journal Article
    ZDB-ID 2041484-5
    ISSN 1471-2105 ; 1471-2105
    ISSN (online) 1471-2105
    ISSN 1471-2105
    DOI 10.1186/s12859-023-05564-x
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Can gamification reduce the burden of self-reporting in mHealth applications? A feasibility study using machine learning from smartwatch data to estimate cognitive load.

    Grzeszczyk, Michal K / Adamczyk, Paulina / Marek, Sylwia / Pręcikowski, Ryszard / Kuś, Maciej / Lelujko, M Patrycja / Blanco, Rosmary / Trzciński, Tomasz / Sitek, Arkadiusz / Malawski, Maciej / Lisowska, Aneta

    AMIA ... Annual Symposium proceedings. AMIA Symposium

    2024  Volume 2023, Page(s) 389–396

    Abstract: The effectiveness of digital treatments can be measured by requiring patients to self-report their state through applications, however, it can be overwhelming and causes disengagement. We conduct a study to explore the impact of gamification on self- ... ...

    Abstract The effectiveness of digital treatments can be measured by requiring patients to self-report their state through applications, however, it can be overwhelming and causes disengagement. We conduct a study to explore the impact of gamification on self-reporting. Our approach involves the creation of a system to assess cognitive load (CL) through the analysis of photoplethysmography (PPG) signals. The data from 11 participants is utilized to train a machine learning model to detect CL. Subsequently, we create two versions of surveys: a gamified and a traditional one. We estimate the CL experienced by other participants (13) while completing surveys. We find that CL detector performance can be enhanced via pre-training on stress detection tasks. For 10 out of 13 participants, a personalized CL detector can achieve an F1 score above 0.7. We find no difference between the gamified and non-gamified surveys in terms of CL but participants prefer the gamified version.
    MeSH term(s) Humans ; Feasibility Studies ; Gamification ; Machine Learning ; Telemedicine ; Cognition
    Language English
    Publishing date 2024-01-11
    Publishing country United States
    Document type Journal Article
    ISSN 1942-597X
    ISSN (online) 1942-597X
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: CXR-FL

    Ślazyk, Filip / Jabłecki, Przemysław / Lisowska, Aneta / Malawski, Maciej / Płotka, Szymon

    Deep Learning-Based Chest X-ray Image Analysis Using Federated Learning

    2022  

    Abstract: Federated learning enables building a shared model from multicentre data while storing the training data locally for privacy. In this paper, we present an evaluation (called CXR-FL) of deep learning-based models for chest X-ray image analysis using the ... ...

    Abstract Federated learning enables building a shared model from multicentre data while storing the training data locally for privacy. In this paper, we present an evaluation (called CXR-FL) of deep learning-based models for chest X-ray image analysis using the federated learning method. We examine the impact of federated learning parameters on the performance of central models. Additionally, we show that classification models perform worse if trained on a region of interest reduced to segmentation of the lung compared to the full image. However, focusing training of the classification model on the lung area may result in improved pathology interpretability during inference. We also find that federated learning helps maintain model generalizability. The pre-trained weights and code are publicly available at (https://github.com/SanoScience/CXR-FL).

    Comment: Accepted at International Conference on Computational Science (ICCS) 2022, London
    Keywords Electrical Engineering and Systems Science - Image and Video Processing ; Computer Science - Artificial Intelligence ; Computer Science - Computer Vision and Pattern Recognition
    Subject code 006
    Publishing date 2022-04-11
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article: The EurValve model execution environment.

    Bubak, M / Czechowicz, K / Gubała, T / Hose, D R / Kasztelnik, M / Malawski, M / Meizner, J / Nowakowski, P / Wood, S

    Interface focus

    2020  Volume 11, Issue 1, Page(s) 20200006

    Abstract: The goal of this paper is to present a dedicated high-performance computing (HPC) infrastructure which is used in the development of a so-called reduced-order model (ROM) for simulating the outcomes of interventional procedures which are contemplated in ... ...

    Abstract The goal of this paper is to present a dedicated high-performance computing (HPC) infrastructure which is used in the development of a so-called reduced-order model (ROM) for simulating the outcomes of interventional procedures which are contemplated in the treatment of valvular heart conditions. Following a brief introduction to the problem, the paper presents the design of a model execution environment, in which representative cases can be simulated and the parameters of the ROM fine-tuned to enable subsequent deployment of a decision support system without further need for HPC. The presentation of the system is followed by information concerning its use in processing specific patient cases in the context of the EurValve international collaboration.
    Language English
    Publishing date 2020-12-11
    Publishing country England
    Document type Journal Article
    ISSN 2042-8898
    ISSN 2042-8898
    DOI 10.1098/rsfs.2020.0006
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Foundations for Workflow Application Scheduling on D-Wave System

    Tomasiewicz, Dawid / Pawlik, Maciej / Malawski, Maciej / Rycerz, Katarzyna

    Computational Science - ICCS 2020

    Abstract: Many scientific processes and applications can be represented in the standardized form of workflows. One of the key challenges related to managing and executing workflows is scheduling. As an NP-hard problem with exponential complexity it imposes ... ...

    Abstract Many scientific processes and applications can be represented in the standardized form of workflows. One of the key challenges related to managing and executing workflows is scheduling. As an NP-hard problem with exponential complexity it imposes limitations on the size of practically solvable problems. In this paper, we present a solution to the challenge of scheduling workflow applications with the help of the D-Wave quantum annealer. To the best of our knowledge, there is no other work directly addressing workflow scheduling using quantum computing. Our solution includes transformation into a Quadratic Unconstrained Binary Optimization (QUBO) problem and discussion of experimental results, as well as possible applications of the solution. For our experiments we choose four problem instances small enough to fit into the annealer’s architecture. For two of our instances the quantum annealer finds the global optimum for scheduling. We thus show that it is possible to solve such problems with the help of the D-Wave machine and discuss the limitations of this approach.
    Keywords covid19
    Publisher PMC
    Document type Article ; Online
    DOI 10.1007/978-3-030-50433-5_40
    Database COVID19

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  6. Book ; Online: Using Unused

    Przybylski, Bartłomiej / Pawlik, Maciej / Żuk, Paweł / Łagosz, Bartłomiej / Malawski, Maciej / Rzadca, Krzysztof

    Non-Invasive Dynamic FaaS Infrastructure with HPC-Whisk

    2022  

    Abstract: Modern HPC workload managers and their careful tuning contribute to the high utilization of HPC clusters. However, due to inevitable uncertainty it is impossible to completely avoid node idleness. Although such idle slots are usually too short for any ... ...

    Abstract Modern HPC workload managers and their careful tuning contribute to the high utilization of HPC clusters. However, due to inevitable uncertainty it is impossible to completely avoid node idleness. Although such idle slots are usually too short for any HPC job, they are too long to ignore them. Function-as-a-Service (FaaS) paradigm promisingly fills this gap, and can be a good match, as typical FaaS functions last seconds, not hours. Here we show how to build a FaaS infrastructure on idle nodes in an HPC cluster in such a way that it does not affect the performance of the HPC jobs significantly. We dynamically adapt to a changing set of idle physical machines, by integrating open-source software Slurm and OpenWhisk. We designed and implemented a prototype solution that allowed us to cover up to 90\% of the idle time slots on a 50k-core cluster that runs production workloads.
    Keywords Computer Science - Distributed ; Parallel ; and Cluster Computing
    Subject code 000
    Publishing date 2022-11-01
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Book ; Online: Serverless Approach to Sensitivity Analysis of Computational Models

    Kica, Piotr / Otta, Magdalena / Czechowicz, Krzysztof / Zając, Karol / Nowakowski, Piotr / Narracott, Andrew / Halliday, Ian / Malawski, Maciej

    2023  

    Abstract: Digital twins are virtual representations of physical objects or systems used for the purpose of analysis, most often via computer simulations, in many engineering and scientific disciplines. Recently, this approach has been introduced to computational ... ...

    Abstract Digital twins are virtual representations of physical objects or systems used for the purpose of analysis, most often via computer simulations, in many engineering and scientific disciplines. Recently, this approach has been introduced to computational medicine, within the concept of Digital Twin in Healthcare (DTH). Such research requires verification and validation of its models, as well as the corresponding sensitivity analysis and uncertainty quantification (VVUQ). From the computing perspective, VVUQ is a computationally intensive process, as it requires numerous runs with variations of input parameters. Researchers often use high-performance computing (HPC) solutions to run VVUQ studies where the number of parameter combinations can easily reach tens of thousands. However, there is a viable alternative to HPC for a substantial subset of computational models - serverless computing. In this paper we hypothesize that using the serverless computing model can be a practical and efficient approach to selected cases of running VVUQ calculations. We show this on the example of the EasyVVUQ library, which we extend by providing support for many serverless services. The resulting library - CloudVVUQ - is evaluated using two real-world applications from the computational medicine domain adapted for serverless execution. Our experiments demonstrate the scalability of the proposed approach.

    Comment: Accepted at CCGrid2023 conference
    Keywords Computer Science - Distributed ; Parallel ; and Cluster Computing
    Subject code 000
    Publishing date 2023-04-17
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Book ; Online: Performance considerations on execution of large scale workflow applications on cloud functions

    Pawlik, Maciej / Figiela, Kamil / Malawski, Maciej

    2019  

    Abstract: Function-as-a-Service is a novel type of cloud service used for creating distributed applications and utilizing computing resources. Application developer supplies source code of cloud functions, which are small applications or application components, ... ...

    Abstract Function-as-a-Service is a novel type of cloud service used for creating distributed applications and utilizing computing resources. Application developer supplies source code of cloud functions, which are small applications or application components, while the service provider is responsible for provisioning the infrastructure, scaling and exposing a REST style API. This environment seems to be adequate for running scientific workflows, which in recent years, have become an established paradigm for implementing and preserving complex scientific processes. In this paper, we present work done on evaluating three major FaaS providers (Amazon, Google, IBM) as a platform for running scientific workflows. The experiments were performed with a dedicated benchmarking framework, which consisted of instrumented workflow execution engine. The testing load was implemented as a large scale bag-of-tasks style workflow, where task count reached 5120 running in parallel. The studied parameters include raw performance, efficiency of infrastructure provisioning, overhead introduced by the API and network layers, as well as aspects related to run time accounting. Conclusions include insights into available performance, expressed as raw GFlops values and charts depicting relation of performance to function size. The infrastructure provisioning proved to be governed by parallelism and rate limits, which can be deducted from included charts. The overhead imposed by using a REST API proved to be a significant contribution to overall run time of individual tasks, and possibly the whole workflow. The paper ends with pointing out possible future work, which includes building performance models and designing a dedicated scheduling algorithms for running scientific workflows on FaaS.
    Keywords Computer Science - Distributed ; Parallel ; and Cluster Computing
    Subject code 000
    Publishing date 2019-09-08
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Book ; Online: A Serverless Engine for High Energy Physics Distributed Analysis

    Kuśnierz, Jacek / Padulano, Vincenzo Eduardo / Malawski, Maciej / Burkiewicz, Kamil / Saavedra, Enric Tejedor / Alonso-Jordá, Pedro / Pitt, Michael / Avati, Valentina

    2022  

    Abstract: The Large Hadron Collider (LHC) at CERN has generated in the last decade an unprecedented volume of data for the High-Energy Physics (HEP) field. Scientific collaborations interested in analysing such data very often require computing power beyond a ... ...

    Abstract The Large Hadron Collider (LHC) at CERN has generated in the last decade an unprecedented volume of data for the High-Energy Physics (HEP) field. Scientific collaborations interested in analysing such data very often require computing power beyond a single machine. This issue has been tackled traditionally by running analyses in distributed environments using stateful, managed batch computing systems. While this approach has been effective so far, current estimates for future computing needs of the field present large scaling challenges. Such a managed approach may not be the only viable way to tackle them and an interesting alternative could be provided by serverless architectures, to enable an even larger scaling potential. This work describes a novel approach to running real HEP scientific applications through a distributed serverless computing engine. The engine is built upon ROOT, a well-established HEP data analysis software, and distributes its computations to a large pool of concurrent executions on Amazon Web Services Lambda Serverless Platform. Thanks to the developed tool, physicists are able to access datasets stored at CERN (also those that are under restricted access policies) and process it on remote infrastructures outside of their typical environment. The analysis of the serverless functions is monitored at runtime to gather performance metrics, both for data- and computation-intensive workloads.

    Comment: 10 pages, CCGRID 2022
    Keywords Computer Science - Distributed ; Parallel ; and Cluster Computing
    Subject code 004
    Publishing date 2022-06-02
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article: Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors.

    Wan, Shunzhou / Potterton, Andrew / Husseini, Fouad S / Wright, David W / Heifetz, Alexander / Malawski, Maciej / Townsend-Nicholson, Andrea / Coveney, Peter V

    Interface focus

    2020  Volume 10, Issue 6, Page(s) 20190128

    Abstract: We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ... ...

    Abstract We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ligands at the A
    Language English
    Publishing date 2020-10-16
    Publishing country England
    Document type Journal Article
    ISSN 2042-8898
    ISSN 2042-8898
    DOI 10.1098/rsfs.2019.0128
    Database MEDical Literature Analysis and Retrieval System OnLINE

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