135 research outputs found
Applicability domains of neural networks for toxicity prediction
In this paper, the term "applicability domain" refers to the range of chemical compounds for which the statistical quantitative structure-activity relationship (QSAR) model can accurately predict their toxicity. This is a crucial concept in the development and practical use of these models. First, a multidisciplinary review is provided regarding the theory and practice of applicability domains in the context of toxicity problems using the classical QSAR model. Then, the advantages and improved performance of neural networks (NNs), which are the most promising machine learning algorithms, are reviewed. Within the domain of medicinal chemistry, nine different methods using NNs for toxicity prediction were compared utilizing 29 alternative artificial intelligence (AI) techniques. Similarly, seven NN-based toxicity prediction methodologies were compared to six other AI techniques within the realm of food safety, 11 NN-based methodologies were compared to 16 different AI approaches in the environmental sciences category and four specific NN-based toxicity prediction methodologies were compared to nine alternative AI techniques in the field of industrial hygiene. Within the reviewed approaches, given known toxic compound descriptors and behaviors, we observed a difficulty in being able to extrapolate and predict the effects with untested chemical compounds. Different methods can be used for unsupervised clustering, such as distance-based approaches and consensus-based decision methods. Additionally, the importance of model validation has been highlighted within a regulatory context according to the Organization for Economic Co-operation and Development (OECD) principles, to predict the toxicity of potential new drugs in medicinal chemistry, to determine the limits of detection for harmful substances in food to predict the toxicity limits of chemicals in the environment, and to predict the exposure limits to harmful substances in the workplace. Despite its importance, a thorough application of toxicity models is still restricted in the field of medicinal chemistry and is virtually overlooked in other scientific domains. Consequently, only a small proportion of the toxicity studies conducted in medicinal chemistry consider the applicability domain in their mathematical models, thereby limiting their predictive power to untested drugs. Conversely, the applicability of these models is crucial; however, this has not been sufficiently assessed in toxicity prediction or in other related areas such as food science, environmental science, and industrial hygiene. Thus, this review sheds light on the prevalent use of Neural Networks in toxicity prediction, thereby serving as a valuable resource for researchers and practitioners across these multifaceted domains that could be extended to other fields in future research
Modeling and Simulation in Engineering
The Special Issue Modeling and Simulation in Engineering, belonging to the section Engineering Mathematics of the Journal Mathematics, publishes original research papers dealing with advanced simulation and modeling techniques. The present book, “Modeling and Simulation in Engineering I, 2022”, contains 14 papers accepted after peer review by recognized specialists in the field. The papers address different topics occurring in engineering, such as ferrofluid transport in magnetic fields, non-fractal signal analysis, fractional derivatives, applications of swarm algorithms and evolutionary algorithms (genetic algorithms), inverse methods for inverse problems, numerical analysis of heat and mass transfer, numerical solutions for fractional differential equations, Kriging modelling, theory of the modelling methodology, and artificial neural networks for fault diagnosis in electric circuits. It is hoped that the papers selected for this issue will attract a significant audience in the scientific community and will further stimulate research involving modelling and simulation in mathematical physics and in engineering
Mass spectral imaging of clinical samples using deep learning
A better interpretation of tumour heterogeneity and variability is vital for the improvement of novel diagnostic techniques and personalized cancer treatments. Tumour tissue heterogeneity is characterized by biochemical heterogeneity, which can be investigated by unsupervised metabolomics.
Mass Spectrometry Imaging (MSI) combined with Machine Learning techniques have generated increasing interest as analytical and diagnostic tools for the analysis of spatial molecular patterns in tissue samples. Considering the high complexity of data produced by the application of MSI, which can consist of many thousands of spectral peaks, statistical analysis and in particular machine learning and deep learning have been investigated as novel approaches to deduce the relationships between the measured molecular patterns and the local structural and biological properties of the tissues.
Machine learning have historically been divided into two main categories: Supervised and Unsupervised learning. In MSI, supervised learning methods may be used to segment tissues into histologically relevant areas e.g. the classification of tissue regions in H&E (Haemotoxylin and Eosin) stained samples. Initial classification by an expert histopathologist, through visual inspection enables the development of univariate or multivariate models, based on tissue regions that have significantly up/down-regulated ions. However, complex data may result in underdetermined models, and alternative methods that can cope with high dimensionality and noisy data are required.
Here, we describe, apply, and test a novel diagnostic procedure built using a combination of MSI and deep learning with the objective of delineating and identifying biochemical differences between cancerous and non-cancerous tissue in metastatic liver cancer and epithelial ovarian cancer. The workflow investigates the robustness of single (1D) to multidimensional (3D) tumour analyses and also highlights possible biomarkers which are not accessible from classical visual analysis of the H&E images. The identification of key molecular markers may provide a deeper understanding of tumour heterogeneity and potential targets for intervention.Open Acces
Sustainable Value Co-Creation in Welfare Service Ecosystems : Transforming temporary collaboration projects into permanent resource integration
The aim of this paper is to discuss the unexploited forces of user-orientation and shared responsibility to promote sustainable value co-creation during service innovation projects in welfare service ecosystems. The framework is based on the theoretical field of public service logic (PSL) and our thesis is that service innovation seriously requires a user-oriented approach, and that such an approach enables resource integration based on the service-user’s needs and lifeworld. In our findings, we identify prerequisites and opportunities of collaborative service innovation projects in order to transform these projects into sustainable resource integration once they have ended
EXplainable Artificial Intelligence: enabling AI in neurosciences and beyond
The adoption of AI models in medicine and neurosciences has the potential to play a significant role not only in bringing scientific advancements but also in clinical decision-making. However, concerns mounts due to the eventual biases AI could have which could result in far-reaching consequences particularly in a critical field like biomedicine. It is challenging to achieve usable intelligence because not only it is fundamental to learn from prior data, extract knowledge and guarantee generalization capabilities, but also to disentangle the underlying explanatory factors in order to deeply understand the variables leading to the final decisions. There hence has been a call for approaches to open the AI `black box' to increase trust and reliability on the decision-making capabilities of AI algorithms. Such approaches are commonly referred to as XAI and are starting to be applied in medical fields even if not yet fully exploited. With this thesis we aim at contributing to enabling the use of AI in medicine and neurosciences by taking two fundamental steps: (i) practically pervade AI models with XAI (ii) Strongly validate XAI models. The first step was achieved on one hand by focusing on XAI taxonomy and proposing some guidelines specific for the AI and XAI applications in the neuroscience domain. On the other hand, we faced concrete issues proposing XAI solutions to decode the brain modulations in neurodegeneration relying on the morphological, microstructural and functional changes occurring at different disease stages as well as their connections with the genotype substrate. The second step was as well achieved by firstly defining four attributes related to XAI validation, namely stability, consistency, understandability and plausibility. Each attribute refers to a different aspect of XAI ranging from the assessment of explanations stability across different XAI methods, or highly collinear inputs, to the alignment of the obtained explanations with the state-of-the-art literature. We then proposed different validation techniques aiming at practically fulfilling such requirements. With this thesis, we contributed to the advancement of the research into XAI aiming at increasing awareness and critical use of AI methods opening the way to real-life applications enabling the development of personalized medicine and treatment by taking a data-driven and objective approach to healthcare
Vibrational Spectroscopy Prospects in Frontline Clinical Diagnosis
The key experimental results from this research are the viable and cost effective methods of diagnosing oral and pancreatic cancer with accuracies over 90%. Furthermore, development of the molecular windowing method to further narrow down the origins of those cancer biomarkers and further improve accuracy.Many papers are being published demonstrating how vibrational spectral biomarkers can be used to diagnose a whole variety of diseases, from cancers to colitis. However, much of the research, proposed as discovering a useful tool for clinical diagnosis, has not yet been widely utilised in clinical practice. This is due mainly to the lack or reproducibility of the findings and current lack of relating the spectral observation to a root biological cause. This thesis aims to highlight the inconsistencies between studies and propose an improved process for spectral biomarker identification, including suggestions for follow up studies to discover the foundation of the spectral change. This thesis reassesses, and adds to, ground covered by previous reviews regarding sample preparation, patient selection and multivariate analysis.Resultantly, this thesis brings light to the need, and suggests solutions, for:• a method to standardise results between detection devices,• knowledge of the additional requirements for using biomarkers for disease monitoring/prognosis,• understanding the biological root cause for the spectral shift.These promising results and suggestions for combined methodology improvements will provide guidance to enable this burgeoning research field to improve patient outcome in the clinical sphere
Development of Novel Nano Platforms and Machine Learning Approaches for Raman Spectroscopy
In Raman spectroscopy, data analysis occupies a large amount of time and effort; thus, it is paramount to have the proper tools to extract the most meaning from the Raman analysis. This thesis explores improved ways to analyse Raman data mostly by using machine learning techniques available in Python. The substrate used throughout this thesis has been patterned through an electrohydrodynamic process that patterns micrometric pillars onto the substrate, which, after being gold coated, can generate surface-enhanced Raman scattering. An initial theoretical background was laid for the electrohydrodynamic process and additional observations regarding the fluid mechanics. Furthermore, when the structures are fabricated, and Raman measurements are taken, we show that it is possible to create an effective convolutional neural networks that systematically evaluate these patterns’ surface morphology and extracts features responsible for the surface-enhanced Raman scattering phenomenon. Being able to predict 90% of the time from optical microscope images and 99% of the time with atomic force microscopy images Additionally, a thorough machine learning analysis of the Raman literature was done. The best machine learning algorithms were put together into a script combined with a graphical user Interface that can run multiple commands such as principal component analysis and self-organizing maps, all in a centralised way. This way, we managed to consistently extract information from Raman and surface-enhanced Raman scattering spectra to open possibilities for precise peak analysis methods using a multi-Lorentzian fit algorithm
A take on complexity: bio-molecules and human metabolism interaction modelling for health and nutrition with machine learning
The advent of omic data production has opened many new perspectives in the quest for modelling complexity in biophysical systems. With the capability of characterizing a
complex organism through the patterns of its molecular states, observed at different levels through various omics, a new paradigm of investigation is arising. In this thesis, we investigate the links between perturbations of the human organism, described as the ensemble of crosstalk of its molecular states, and health. Machine learning plays a key role within this picture, both in omic data analysis and model building. We propose and discuss different frameworks developed by the author using machine learning for data reduction, integration, projection on latent features, pattern analysis, classification and clustering of
omic data, with a focus on 1H NMR metabolomic spectral data. The aim is to link different levels of omic observations of molecular states, from nanoscale to macroscale, to study perturbations such as diseases and diet interpreted as changes in molecular patterns.
The first part of this work focuses on the fingerprinting of diseases, linking cellular and systemic metabolomics with genomic to asses and predict the downstream of perturbations all the way down to the enzymatic network. The second part is a set of frameworks and models, developed with 1H NMR metabolomic at its core, to study the exposure of the human organism to diet and food intake in its full complexity, from epidemiological data analysis to molecular characterization of food structure
2019-2020, University of Memphis bulletin
University of Memphis bulletin containing the graduate catalog for 2019-2020.https://digitalcommons.memphis.edu/speccoll-ua-pub-bulletins/1439/thumbnail.jp
The data concept behind the data: From metadata models and labelling schemes towards a generic spectral library
Spectral libraries play a major role in imaging spectroscopy. They are commonly used to store end-member and spectrally pure material spectra, which are primarily used for mapping or unmixing purposes. However, the development of spectral libraries is time consuming and usually sensor and site dependent. Spectral libraries are therefore often developed, used and tailored only for a specific case study and only for one sensor. Multi-sensor and multi-site use of spectral libraries is difficult and requires technical effort for adaptation, transformation, and data harmonization steps. Especially the huge amount of urban material specifications and its spectral variations hamper the setup of a complete spectral library consisting of all available urban material spectra. By a combined use of different urban spectral libraries, besides the improvement of spectral inter- and intra-class variability, missing material spectra could be considered with respect to a multi-sensor/ -site use. Publicly available spectral libraries mostly lack the metadata information that is essential for describing spectra acquisition and sampling background, and can serve to some extent as a measure of quality and reliability of the spectra and the entire library itself. In the GenLib project, a concept for a generic, multi-site and multi-sensor usable spectral library for image spectra on the urban focus was developed. This presentation will introduce a 1) unified, easy-to-understand hierarchical labeling scheme combined with 2) a comprehensive metadata concept that is 3) implemented in the SPECCHIO spectral information system to promote the setup and usability of a generic urban spectral library (GUSL). The labelling scheme was developed to ensure the translation of individual spectral libraries with their own labelling schemes and their usually varying level of details into the GUSL framework. It is based on a modified version of the EAGLE classification concept by combining land use, land cover, land characteristics and spectral characteristics. The metadata concept consists of 59 mandatory and optional attributes that are intended to specify the spatial context, spectral library information, references, accessibility, calibration, preprocessing steps, and spectra specific information describing library spectra implemented in the GUSL. It was developed on the basis of existing metadata concepts and was subject of an expert survey. The metadata concept and the labelling scheme are implemented in the spectral information system SPECCHIO, which is used for sharing and holding GUSL spectra. It allows easy implementation of spectra as well as their specification with the proposed metadata information to extend the GUSL. Therefore, the proposed data model represents a first fundamental step towards a generic usable and continuously expandable spectral library for urban areas. The metadata concept and the labelling scheme also build the basis for the necessary adaptation and transformation steps of the GUSL in order to use it entirely or in excerpts for further multi-site and multi-sensor applications
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