Identifikasjon av materialer med lav termisk gitterledningsevne ved bruk av maskinlæring og databeregninger

Lattice thermal conductivity is a key materials property in applications related to thermal functionality, such as thermal barrier coatings, thermal conductors in microelectronics, and solid-state waste-heat recovery devices. The lattice thermal conductivity governs the rate of heat energy transfer in thermoelectric materials, which are materials that can directly convert heat to electricity and vice versa. These materials become interesting in applications that require electricity generation or local cooling. Thermoelectric materials depend on a low lattice thermal conductivity to attain high heat-to-electricity conversion efficiency. The materials used in present thermoelectric generators are often based on toxic or scarce elements. New high-efficiency thermoelectric materials are therefore desired for sustainable and environmentally friendly energy harvesting. Two main research challenges are investigated in this thesis: 1) reducing the lattice thermal conductivity to enhance thermoelectric performance, and 2) identifying new compounds with low lattice thermal conductivity. Addressing these challenges experimentally is a daunting task -- especially for 100s or 1000s of compounds -- as experiments are costly, time-consuming, and require expert domain knowledge. This thesis, therefore, relies on lattice thermal conductivity from theoretical calculations based on quantum mechanical simulations. Addressing challenge 1), the lattice thermal conductivity of 122 half-Heusler compounds is calculated using density functional theory and the temperature-dependent effective potential method. Phonon scattering from partial sublattice substitutions and grain boundaries are included in calculations, in an attempt to reduce the lattice thermal conductivity. We find that isovalent substitutions on the site hosting the heaviest atom should be performed to optimally reduce the lattice thermal conductivity in most half-Heuslers. Compounds with large atomic mass differences can have a large drop in lattice thermal conductivity with substitutions. Examples of such compounds are AlSiLi and TiNiPb, which achieve a $\sim 70$~\% reduction of their lattice thermal conductivity when substituting Si by Ge and Pb by Sn at 10~\% concentration. The reduction from additional scattering mechanisms enables a handful half-Heuslers to attain a lattice thermal conductivity close to $2$~W/Km at 300~K. Calculations for full-Heusler $\rm{AlVFe}_2$ reveal that the introduction of 15~\% Ru substitutions on the Fe-site and 100~nm grain boundaries can reduce the lattice thermal conductivity from 46~W/Km to 7~W/Km. Tackling challenge 2) is done by computational screening for low lattice thermal conductivity compounds. Coupling calculations with machine learning accelerates the screening. When training the machine learning model on calculated lattice thermal conductivities, it learns to recognize descriptor patterns for compounds with low lattice thermal conductivity. The size of the training set is limited by the large computational cost of calculating lattice thermal conductivity. It is therefore challenging to obtain a diverse set of training compounds, especially so because low lattice thermal conductivity compounds tend to be rare. We find that including certain compounds in the training can be crucial for identifying low lattice thermal conductivity compounds. Active sampling enables scouting of the compound space for compounds that should enter the training set. Principal component analysis and Gaussian process regression are used in the active sampling schemes. With Gaussian process regression we screen 1573 cubic compounds, where 34 have predicted lattice thermal conductivity $\leq 1.3$~W/Km at 300 K -- as well as electronic band gaps -- indicating that they could be potential thermoelectric compounds. The findings in this thesis show that certain compounds could have a drastic reduction in the lattice thermal conductivity with sublattice substitutions. Thermoelectric compounds with favorable electronic properties -- but high lattice thermal conductivity -- can be investigated in future studies if there is a potential for a large drop in the lattice thermal conductivity with sublattice substitutions. The machine learning and active sampling schemes are scalable, and future works could expand upon this thesis by including different compound classes in training and screening. This would enlarge the search space for promising thermoelectric compounds, increasing the likelihood of encountering high-efficiency candidates. It is also possible to combine the two challenges faced in this thesis. A machine learning model can be trained to predict the lattice thermal conductivity of compounds with sublattice substitutions. This would further increase the pool of possible compounds where promising thermoelectric compounds could reside.Termisk gitterledningsevne er en viktig materialegenskap i tekniske instrumenter som anvender varmeledningsteknologi, slik som termiske barriere-belegg, termiske ledere i mikroelektronikk, og varmegjenvinningsenheter. Denne egenskapen styrer raten av varmeenergi-overføring i termoelektriske materialer. Disse materialene kan omgjøre varmeenergi til elektrisk energi og motsatt, og er derfor lovende i produkter som avhenger av elektrisitetsgenerering eller utnytter lokal kjøling. Termoelektriske materialer må ha lav termisk gitterledningsevne for å opprettholde høy effektivitet. Dagens termoelektriske materialer er ofte basert på giftige eller sjeldne materialer, slik som bly eller tellur. Det er derfor nyttig å finne nye materialer med høy effektivitet for å videre anvende termoelektrisk energi-høsting på en bærekraftig måte. To hovedutfordringer er undersøkt i denne avhandlinga: 1) reduksjon av termisk gitterledningsevne for å øke termoelektrisk effekt, og 2) identifikasjon av nye materialer med lav gitterledningsevne. Å løse disse utfordringene eksperimentelt er krevende siden eksperimenter er dyre, tar mye tid, og krever ekspert-kunnskap. I denne avhandlinga brukes derfor teoretiske beregninger basert på kvantemekaniske simuleringer for å estimere termisk gitterledningsevne. I arbeidet med utfordring 1) beregnes termisk gitterledningsevne til 122 half-Heusler-materialer basert på temperaturavhengige materialsimuleringer. For å redusere termisk gitterledningsevne inkluderes ekstra fonon-spredningsmekanismer: sub-gitter-substitusjoner (legeringer) og korngrenser. Vi finner at isovalente substitusjoner på gitter-plassen som innehar det tyngste atomet gir den største reduksjonen i termisk gitterledningsevne for de fleste materialene. Materialer med stor atommasse-forskjell kan ha en stor reduksjon i termisk gitterledningsevne med substitusjoner. AlSiLi og TiNiPb er eksempler på slike materialer, og oppnår en ∼ 70 % reduksjon i termisk gitterledningsevne når Si er substituert med Ge og Pb er substituert med Sn med 10 % konsentrasjon. Reduksjonen fra ekstra spredningsmekanismer gjør at en håndfull half-Heuslere oppnår termisk gitterledningsevne nærme 2 W/Km. Beregninger for fullHeusleren AlVFe2 viser at introduksjonen av 15 % Ru-substitusjon på Fegitterplassen og 100 nm korngrenser kan redusere termisk gitterledningsevne fra 46 W/Km til 7 W/Km

The application of time encoded signals to automated machine condition classification using neural networks

This thesis considers the classification of physical states in a simplified gearbox using acoustical data and simple time domain signal shape characterisation techniques allied to a basic feedforward multi-layer perceptron neural network. A novel extension to the signal coding scheme (TES), involving the application of energy based shape descriptors, was developed. This sought specifically to improve the techniques suitability to the identification of mechanical states and was evaluated against the more traditional minima based TES descriptors. The application of learning based identification techniques offers potential advantages over more traditional programmed techniques both in terms of greater noise immunity and in the reduced requirement for highly skilled operators. The practical advantages accrued by using these networks are studied together with some of the problems associated in their use within safety critical monitoring systems.Practical trials were used as a means of developing the TES conversion mechanism and were used to evaluate the requirements of the neural networks being used to classify the data. These assessed the effects upon performance of the acquisition and digital signal processing phases as well as the subsequent training requirements of networks used for accurate condition classification. Both random data selection and more operator intensive performance based selection processes were evaluated for training. Some rudimentary studies were performed on the internal architectural configuration of the neural networks in order to quantify its influence on the classification process, specifically its effect upon fault resolution enhancement.The techniques have proved to be successful in separating several unique physical states without the necessity for complex state definitions to be identified in advance. Both the computational demands and the practical constraints arising from the use of these techniques fall within the bounds of a realisable system

An unsupervised machine-learning-based shock sensor for high-order supersonic flow solvers

We present a novel unsupervised machine-learning sock sensor based on Gaussian Mixture Models (GMMs). The proposed GMM sensor demonstrates remarkable accuracy in detecting shocks and is robust across diverse test cases with significantly less parameter tuning than other options. We compare the GMM-based sensor with state-of-the-art alternatives. All methods are integrated into a high-order compressible discontinuous Galerkin solver, where two stabilization approaches are coupled to the sensor to provide examples of possible applications. The Sedov blast and double Mach reflection cases demonstrate that our proposed sensor can enhance hybrid sub-cell flux-differencing formulations by providing accurate information of the nodes that require low-order blending. Besides, supersonic test cases including high Reynolds numbers showcase the sensor performance when used to introduce entropy-stable artificial viscosity to capture shocks, demonstrating the same effectiveness as fine-tuned state-of-the-art sensors. The adaptive nature and ability to function without extensive training datasets make this GMM-based sensor suitable for complex geometries and varied flow configurations. Our study reveals the potential of unsupervised machine-learning methods, exemplified by this GMM sensor, to improve the robustness and efficiency of advanced CFD codes

Texture and Colour in Image Analysis

Research in colour and texture has experienced major changes in the last few years. This book presents some recent advances in the field, specifically in the theory and applications of colour texture analysis. This volume also features benchmarks, comparative evaluations and reviews

A review of technical factors to consider when designing neural networks for semantic segmentation of Earth Observation imagery

Semantic segmentation (classification) of Earth Observation imagery is a crucial task in remote sensing. This paper presents a comprehensive review of technical factors to consider when designing neural networks for this purpose. The review focuses on Convolutional Neural Networks (CNNs), Recurrent Neural Networks (RNNs), Generative Adversarial Networks (GANs), and transformer models, discussing prominent design patterns for these ANN families and their implications for semantic segmentation. Common pre-processing techniques for ensuring optimal data preparation are also covered. These include methods for image normalization and chipping, as well as strategies for addressing data imbalance in training samples, and techniques for overcoming limited data, including augmentation techniques, transfer learning, and domain adaptation. By encompassing both the technical aspects of neural network design and the data-related considerations, this review provides researchers and practitioners with a comprehensive and up-to-date understanding of the factors involved in designing effective neural networks for semantic segmentation of Earth Observation imagery.Comment: 145 pages with 32 figure

Advanced Process Monitoring for Industry 4.0

This book reports recent advances on Process Monitoring (PM) to cope with the many challenges raised by the new production systems, sensors and “extreme data” conditions that emerged with Industry 4.0. Concepts such as digital-twins and deep learning are brought to the PM arena, pushing forward the capabilities of existing methodologies to handle more complex scenarios. The evolution of classical paradigms such as Latent Variable modeling, Six Sigma and FMEA are also covered. Applications span a wide range of domains such as microelectronics, semiconductors, chemicals, materials, agriculture, as well as the monitoring of rotating equipment, combustion systems and membrane separation processes

Combining local features and region segmentation: methods and applications

Tesis doctoral inédita leída en la Universidad Autónoma de Madrid, Escuela Politécnica Superior, Departamento de Tecnología Electrónica y de las Comunicaciones. Fecha de lectura: 23-01-2020Esta tesis tiene embargado el acceso al texto completo hasta el 23-07-2021Muchas y muy diferentes son las propuestas que se han desarrollado en el área de la visión artificial para la extracción de información de las imágenes y su posterior uso. Entra las más destacadas se encuentran las conocidas como características locales, del inglés local features, que detectan puntos o áreas de la imagen con ciertas características de interés, y las describen usando información de su entorno (local). También destacan las regiones en este área, y en especial este trabajo se ha centrado en los segmentadores en regiones, cuyo objetivo es agrupar la información de la imagen atendiendo a diversos criterios. Pese al enorme potencial de estas técnicas, y su probado éxito en diversas aplicaciones, su definición lleva implícita una serie de limitaciones funcionales que les han impedido exportar sus capacidades a otras áreas de aplicación. Se pretende impulsar el uso de estas herramientas en dichas aplicaciones, y por tanto mejorar los resultados del estado del arte, mediante la propuesta de un marco de desarrollo de nuevas soluciones. En concreto, la hipótesis principal del proyecto es que las capacidades de las características locales y los segmentadores en regiones son complementarias, y que su combinación, realizada de la forma adecuada, las maximiza a la vez que minimiza sus limitaciones. El principal objetivo, y por tanto la principal contribución del proyecto, es validar dicha hipótesis mediante la propuesta de un marco de desarrollo de nuevas soluciones combinando características locales y segmentadores para técnicas con capacidades mejoradas. Al tratarse de un marco de combinación de dos técnicas, el proceso de validación se ha llevado a cabo en dos pasos. En primer lugar se ha planteado el caso del uso de segmentadores en regiones para mejorar las características locales. Para verificar la viabilidad y el éxito de esta combinación se ha desarrollado una propuesta específica, SP-SIFT, que se ha validado tanto a nivel experimental como a nivel de aplicación real, en concreto como técnica principal de algoritmos de seguimiento de objetos. En segundo lugar, se ha planteado el caso de uso de características locales para mejorar los segmentadores en regiones. Para verificar la viabilidad y el éxito de esta combinación se ha desarrollado una propuesta específica, LF-SLIC, que se ha validado tanto a nivel experimental como a nivel de aplicación real, en concreto como técnica principal de un algoritmo de segmentación de lesiones pigmentadas de la piel. Los resultados conceptuales han probado que las técnicas mejoran a nivel de capacidades. Los resultados aplicados han probado que estas mejoras permiten el uso de estas técnicas en aplicaciones donde antes no tenían éxito. Con ello, se ha considerado la hipótesis validada, y por tanto exitosa la definición de un marco para el desarrollo de nuevas técnicas específicas con capacidades mejoradas. En conclusión, la principal aportación de la tesis es el marco de combinación de técnicas, plasmada en sus dos propuestas específicas: características locales mejoradas con segmentadores y segmentadores mejorados con características locales, y en el éxito conseguido en sus aplicaciones.A huge number of proposals have been developed in the area of computer vision for information extraction from images, and its further use. One of the most prevalent solutions are those known as local features. They detect points or areas of the image with certain characteristics of interest, and describe them using information from their (local) environment. The regions also stand out in the area, and especially this work has focused on the region segmentation algorithms, whose objective is to group the information of the image according to di erent criteria. Despite the enormous potential of these techniques, and their proven success in a number of applications, their de nition implies a series of functional limitations that have prevented them from exporting their capabilities to other application areas. In this thesis, it is intended to promote the use of these tools in these applications, and therefore improve the results of the state of the art, by proposing a framework for developing new solutions. Speci cally, the main hypothesis of the project is that the capacities of the local features and the region segmentation algorithms are complementary, and thus their combination, carried out in the right way, maximizes them while minimizing their limitations. The main objective, and therefore the main contribution of the thesis, is to validate this hypothesis by proposing a framework for developing new solutions combining local features and region segmentation algorithms, obtaining solutions with improved capabilities. As the hypothesis is proposing to combine two techniques, the validation process has been carried out in two steps. First, the use case of region segmentation algorithms enhancing local features. In order to verify the viability and success of this combination, a speci c proposal, SP-SIFT, was been developed. This proposal was validated both experimentally and in a real application scenario, speci cally as the main technique of object tracking algorithms. Second, the use case of enhancing region segmentation algorithm with local features. In order to verify the viability and success of this combination, a speci c proposal, LF-SLIC, was developed. The proposal was validated both experimentally and in a real application scenario, speci cally as the main technique of a pigmented skin lesions segmentation algorithm. The conceptual results proved that the techniques improve at the capabilities level. The application results proved that these improvements allow the use of this techniques in applications where they were previously unsuccessful. Thus, the hypothesis can be considered validated, and therefore the de nition of a framework for the development of new techniques with improved capabilities can be considered successful. In conclusion, the main contribution of the thesis is the framework for the combination of techniques, embodied in the two speci c proposals: enhanced local features with region segmentation algorithms, and region segmentation algorithms enhanced with local features; and in the success achieved in their applications.The work described in this Thesis was carried out within the Video Processing and Understanding Lab at the Department of Tecnología Electrónica y de las Comunicaciones, Escuela Politécnica Superior, Universidad Autónoma de Madrid (from 2014 to 2019). It was partially supported by the Spanish Government (TEC2014-53176-R, HAVideo)

Efficient, end-to-end and self-supervised methods for speech processing and generation

Deep learning has affected the speech processing and generation fields in many directions. First, end-to-end architectures allow the direct injection and synthesis of waveform samples. Secondly, the exploration of efficient solutions allow to implement these systems in computationally restricted environments, like smartphones. Finally, the latest trends exploit audio-visual data with least supervision. In this thesis these three directions are explored. Firstly, we propose the use of recent pseudo-recurrent structures, like self-attention models and quasi-recurrent networks, to build acoustic models for text-to-speech. The proposed system, QLAD, turns out to synthesize faster on CPU and GPU than its recurrent counterpart whilst preserving the good synthesis quality level, which is competitive with state of the art vocoder-based models. Then, a generative adversarial network is proposed for speech enhancement, named SEGAN. This model works as a speech-to-speech conversion system in time-domain, where a single inference operation is needed for all samples to operate through a fully convolutional structure. This implies an increment in modeling efficiency with respect to other existing models, which are auto-regressive and also work in time-domain. SEGAN achieves prominent results in noise supression and preservation of speech naturalness and intelligibility when compared to the other classic and deep regression based systems. We also show that SEGAN is efficient in transferring its operations to new languages and noises. A SEGAN trained for English performs similarly to this language on Catalan and Korean with only 24 seconds of adaptation data. Finally, we unveil the generative capacity of the model to recover signals from several distortions. We hence propose the concept of generalized speech enhancement. First, the model proofs to be effective to recover voiced speech from whispered one. Then the model is scaled up to solve other distortions that require a recomposition of damaged parts of the signal, like extending the bandwidth or recovering lost temporal sections, among others. The model improves by including additional acoustic losses in a multi-task setup to impose a relevant perceptual weighting on the generated result. Moreover, a two-step training schedule is also proposed to stabilize the adversarial training after the addition of such losses, and both components boost SEGAN's performance across distortions.Finally, we propose a problem-agnostic speech encoder, named PASE, together with the framework to train it. PASE is a fully convolutional network that yields compact representations from speech waveforms. These representations contain abstract information like the speaker identity, the prosodic features or the spoken contents. A self-supervised framework is also proposed to train this encoder, which suposes a new step towards unsupervised learning for speech processing. Once the encoder is trained, it can be exported to solve different tasks that require speech as input. We first explore the performance of PASE codes to solve speaker recognition, emotion recognition and speech recognition. PASE works competitively well compared to well-designed classic features in these tasks, specially after some supervised adaptation. Finally, PASE also provides good descriptors of identity for multi-speaker modeling in text-to-speech, which is advantageous to model novel identities without retraining the model.L'aprenentatge profund ha afectat els camps de processament i generació de la parla en vàries direccions. Primer, les arquitectures fi-a-fi permeten la injecció i síntesi de mostres temporals directament. D'altra banda, amb l'exploració de solucions eficients permet l'aplicació d'aquests sistemes en entorns de computació restringida, com els telèfons intel·ligents. Finalment, les darreres tendències exploren les dades d'àudio i veu per derivar-ne representacions amb la mínima supervisió. En aquesta tesi precisament s'exploren aquestes tres direccions. Primer de tot, es proposa l'ús d'estructures pseudo-recurrents recents, com els models d’auto atenció i les xarxes quasi-recurrents, per a construir models acústics text-a-veu. Així, el sistema QLAD proposat en aquest treball sintetitza més ràpid en CPU i GPU que el seu homòleg recurrent, preservant el mateix nivell de qualitat de síntesi, competitiu amb l'estat de l'art en models basats en vocoder. A continuació es proposa un model de xarxa adversària generativa per a millora de veu, anomenat SEGAN. Aquest model fa conversions de veu-a-veu en temps amb una sola operació d'inferència sobre una estructura purament convolucional. Això implica un increment en l'eficiència respecte altres models existents auto regressius i que també treballen en el domini temporal. La SEGAN aconsegueix resultats prominents d'extracció de soroll i preservació de la naturalitat i la intel·ligibilitat de la veu comparat amb altres sistemes clàssics i models regressius basats en xarxes neuronals profundes en espectre. També es demostra que la SEGAN és eficient transferint les seves operacions a nous llenguatges i sorolls. Així, un model SEGAN entrenat en Anglès aconsegueix un rendiment comparable a aquesta llengua quan el transferim al català o al coreà amb només 24 segons de dades d'adaptació. Finalment, explorem l'ús de tota la capacitat generativa del model i l’apliquem a recuperació de senyals de veu malmeses per vàries distorsions severes. Això ho anomenem millora de la parla generalitzada. Primer, el model demostra ser efectiu per a la tasca de recuperació de senyal sonoritzat a partir de senyal xiuxiuejat. Posteriorment, el model escala a poder resoldre altres distorsions que requereixen una reconstrucció de parts del senyal que s’han malmès, com extensió d’ample de banda i recuperació de seccions temporals perdudes, entre d’altres. En aquesta última aplicació del model, el fet d’incloure funcions de pèrdua acústicament rellevants incrementa la naturalitat del resultat final, en una estructura multi-tasca que prediu característiques acústiques a la sortida de la xarxa discriminadora de la nostra GAN. També es proposa fer un entrenament en dues etapes del sistema SEGAN, el qual mostra un increment significatiu de l’equilibri en la sinèrgia adversària i la qualitat generada finalment després d’afegir les funcions acústiques. Finalment, proposem un codificador de veu agnòstic al problema, anomenat PASE, juntament amb el conjunt d’eines per entrenar-lo. El PASE és un sistema purament convolucional que crea representacions compactes de trames de veu. Aquestes representacions contenen informació abstracta com identitat del parlant, les característiques prosòdiques i els continguts lingüístics. També es proposa un entorn auto-supervisat multi-tasca per tal d’entrenar aquest sistema, el qual suposa un avenç en el terreny de l’aprenentatge no supervisat en l’àmbit del processament de la parla. Una vegada el codificador esta entrenat, es pot exportar per a solventar diferents tasques que requereixin tenir senyals de veu a l’entrada. Primer explorem el rendiment d’aquest codificador per a solventar tasques de reconeixement del parlant, de l’emoció i de la parla, mostrant-se efectiu especialment si s’ajusta la representació de manera supervisada amb un conjunt de dades d’adaptació.Postprint (published version