This thesis addresses the problem where we want to apply machine learning over a small data set of multivariate time series. A challenge when classifying data is when the data set is small and overfitting is at risk. Augmentation of small data sets might avoid overfitting. The multivariate time series used in this project represent motion data of people with reconstructed ACLs and a control group. The approach was pairing motion data from the training set and using Euclidean Barycentric Averaging to create a new set of synthetic motion data so as to increase the size of the training set. The classifiers used were Dynamic Time Warping -One Nearest neighbour and Time Series Forest. In our example we found this way of increasing the training set a less productive strategy. We also found Time Series Forest to generally perform with higher accuracy on the chosen data sets, but there may be more effective augmentation strategies to avoid overfitting.

La modélisation par équations structurelles est très répandue dans des domaines très variés et nous l'appliquons pour la première fois en métrologie dans le traitement de données de comparaisons interlaboratoires. Les modèles à équations structurelles à variables latentes sont des modèles multivariés utilisés pour modéliser des relations de causalité entre des variables observées (les données). Le modèle s'applique dans le cas où les données peuvent être regroupées dans des blocs disjoints où chaque bloc définit un concept modélisé par une variable latente. La structure de corrélation des variables observées est ainsi résumée dans la structure de corrélation des variables latentes. Nous proposons une approche bayésienne des modèles à équations structurelles centrée sur l'analyse de la matrice de corrélation des variables latentes. Nous appliquons une expansion paramétrique à la matrice de corrélation des variables latentes afin de surmonter l'indétermination de l'échelle des variables latentes et d'améliorer la convergence de l'algorithme de Gibbs utilisé. La puissance de l'approche structurelle nous permet de proposer une modélisation riche et flexible des biais de mesure qui vient enrichir le calcul de la valeur de consensus et de son incertitude associée dans un cadre entièrement bayésien. Sous certaines hypothèses l'approche permet de manière innovante de calculer les contributions des variables de biais au biais des laboratoires. Plus généralement nous proposons un cadre bayésien pour l'amélioration de la qualité des mesures. Nous illustrons et montrons l'intérêt d'une modélisation structurelle des biais de mesure sur des comparaisons interlaboratoires en environnement. / Structural equation modelling is a widespread approach in a variety of domains and is first applied here to interlaboratory comparisons in metrology. Structural Equation Models with latent variables (SEM) are multivariate models used to model causality relationships in observed variables (the data). It is assumed that data can be grouped into separate blocks each describing a latent concept modelled by a latent variable. The correlation structure of the observed variables is transferred into the correlation structure of the latent variables. A Bayesian approach of SEM is proposed based on the analysis of the correlation matrix of latent variables using parameter expansion to overcome identifiability issues and improving the convergence of the Gibbs sampler. SEM is used as a powerful and flexible tool to model measurement bias with the aim of improving the reliability of the consensus value and its associated uncertainty in a fully Bayesian framework. The approach also allows to compute the contributions of the observed variables to the bias of the laboratories, under additional hypotheses. More generally a global Bayesian framework is proposed to improve the quality of measurements. The approach is illustrated on the structural equation modelling of measurement bias in interlaboratory comparisons in environment.

<p>A wide range of optoelectronic applications demand semiconductors optimized for purpose.</p> <p>My research focused on data-driven identification of ABX3 Halide perovskite compositions for optimum photovoltaic absorption in solar cells.</p> <p>I trained machine learning models on previously reported datasets of halide perovskite band gaps based on first principles computations performed at different fidelities.</p> <p>Using these, I identified mixtures of candidate constituents at the A, B or X sites of the perovskite supercell which leveraged how mixed perovskite band gaps deviate from the linear interpolations predicted by Vegard's law of mixing to obtain a selection of stable perovskites with band gaps in the ideal range of 1 to 2 eV for visible light spectrum absorption.</p> <p>These models predict the perovskite band gap using the composition and inherent elemental properties as descriptors.</p> <p>This enables accurate, high fidelity prediction and screening of the much larger chemical space from which the data samples were drawn.</p> <p><br></p> <p>I utilized a recently published density functional theory (DFT) dataset of more than 1300 perovskite band gaps from four different levels of theory, added to an experimental perovskite band gap dataset of \textasciitilde{}100 points, to train random forest regression (RFR), Gaussian process regression (GPR), and Sure Independence Screening and Sparsifying Operator (SISSO) regression models, with data fidelity added as one-hot encoded features.</p> <p>I found that RFR yields the best model with a band gap root mean square error of 0.12 eV on the total dataset and 0.15 eV on the experimental points.</p> <p>SISSO provided compound features and functions for direct prediction of band gap, but errors were larger than from RFR and GPR.</p> <p>Additional insights gained from Pearson correlation and Shapley additive explanation (SHAP) analysis of learned descriptors suggest the RFR models performed best because of (a) their focus on identifying and capturing relevant feature interactions and (b) their flexibility to represent nonlinear relationships between such interactions and the band gap.</p> <p>The best model was deployed for predicting experimental band gap of 37785 hypothetical compounds.</p> <p>Based on this, we identified 1251 stable compounds with band gap predicted to be between 1 and 2 eV at experimental accuracy, successfully narrowing the candidates to about 3% of the screened compositions.</p>

[pt] A partir de melhorias incrementais em uma conhecida rede neural convolucional (U-Net), diferentes técnicas são avaliadas quanto às suas performances na tarefa de segmentação semântica em imagens sísmicas. Mais especificamente, procura-se a identificação e delineamento de estruturas salinas no subsolo, o que é de grande relevância na indústria de óleo e gás para a exploração de petróleo em camadas pré-sal, por exemplo. Além disso, os desafios apresentados no tratamento destas imagens sísmicas se assemelham em muito aos encontrados em tarefas de áreas médicas como identificação de tumores e segmentação de tecidos, o que torna o estudo da tarefa em questão ainda mais valioso. Este trabalho pretende sugerir uma metodologia adequada de abordagem à tarefa e produzir redes neurais capazes de segmentar imagens sísmicas com bons resultados dentro das métricas utilizadas. Para alcançar estes objetivos, diferentes estruturas de redes, transferência de aprendizado e técnicas de aumentação de dados são testadas em dois datasets com diferentes níveis de complexidade. / [en] Through incremental improvements in a well-known convolutional neural network (U-Net), different techniques are evaluated regarding their performance on the task of semantic segmentation of seismic images. More specifically, the objective is the better identification and outline of subsurface salt structures, which is a task of great relevance for the oil and gas industry in the exploration of pre-salt layers, for example. Besides that application, the challenges imposed by the treatment of seismic images also resemble those found in medical fields like tumor detection and tissue segmentation, which makes the study of this task even more valuable. This work seeks to suggest a suitable methodology for the task and to yield neural networks that are capable of performing semantic segmentation of seismic images with good results regarding specific metrics. For that purpose, different network structures, transfer learning and data augmentation techniques are applied in two datasets with different levels of complexity.

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