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Polymer coatings offer a wide range of benefits across various industries, playing a crucial role in product protection and extension of shelf life. However, formulating them can be a non-trivial task given the multitude of variables and factors involved in the production process, rendering it a complex, high-dimensional problem. To tackle this problem, machine learning (ML) has emerged as a promising tool, showing considerable potential in enhancing various polymer and chemistry-based applications, particularly those dealing with high dimensional complexities. Our research aims to develop a physics-guided ML approach to facilitate the formulations of polymer coatings. As the first step, this project focuses on finding machine-readable feature representation techniques most suitable for encoding formulation ingredients. Utilizing two polymer-informatics datasets, one encompassing a large set of 700,000 common homopolymers including epoxies and polyurethanes as coating base materials while the other a relatively small set of 1000 data points of epoxy-diluent formulations, four featurization schemes to represent polymer coating molecules were benchmarked. They include the molecular access system, the extended connectivity fingerprint, molecular graph-based chemical graph network, and graph convolutional network (MG-GCN) embeddings. These representation schemes were used with ensemble models to predict molecular properties including topological surface area and viscosity. The results show that the combination of MG-GCN and ensemble models such as the extreme boosting machine and random forest models achieved the best overall performance, with coefficient of determination (r2) values of 0.74 in topological surface area and 0.84 in viscosity, which compare favorably with existing techniques. These results lay the foundation for using ML with physical modeling to expedite the development of polymer coating formulations.

In recent years the wide availability of high-resolution satellite images has made the remote monitoring of water resources all over the world possible. While the detection of open water from satellite images is relatively easy, a significant percentage of the water extent of wetlands is covered by vegetation. Convolutional Neural Networks have shown great success in the task of detecting wetlands in satellite images. However, these models require large amounts of manually annotated satellite images, which are slow and expensive to produce. In this paper we use self-supervised training methods to train a Convolutional Neural Network to detect water from satellite images without the use of annotated data. We use a combination of deep clustering and negative sampling based on the paper ”Unsupervised Single-Scene Semantic Segmentation for Earth Observation”, and we expand the paper by changing the clustering loss, the model architecture and implementing an ensemble model. Our final ensemble of self-supervised models outperforms a single supervised model, showing the power of self-supervision. / Under de senaste åren har den breda tillgången på högupplösta satellitbilder möjliggjort fjärrövervakning av vattenresurser över hela världen. Även om det är relativt enkelt att upptäcka öppet vatten från satellitbilder, täcks en betydande andel av våtmarkernas vattenutbredning av vegetation. Lyckligtvis kan radarsignaler tränga igenom vegetation, vilket gör det möjligt för oss att upptäcka vatten gömt under vegetation från satellitradarbilder. Under de senaste åren har Convolutional Neural Networks visat stor framgång i denna uppgift. Tyvärr kräver dessa modeller stora mängder manuellt annoterade satellitbilder, vilket är långsamt och dyrt att producera. Självövervakad inlärning är ett område inom maskininlärning som syftar till att träna modeller utan användning av annoterade data. I den här artikeln använder vi självövervakad träningsmetoder för att träna en Convolutional Neural Network-baserad modell för att detektera vatten från satellitbilder utan användning av annoterade data. Vi använder en kombination av djup klustring och kontrastivt lärande baserat på artikeln ”Unsupervised Single-Scene Semantic Segmentation for Earth Observation”. Dessutom utökar vi uppsatsen genom att modifiera klustringsförlusten och modellarkitekturen som används. Efter att ha observerat hög varians i våra modellers prestanda implementerade vi också en ensemblevariant av vår modell för att få mer konsekventa resultat. Vår slutliga ensemble av självövervakade modeller överträffar en enda övervakad modell, vilket visar kraften i självövervakning.

Data mining (DM) is the process of finding patterns and relationships in databases. The breakthrough in computer technologies triggered a massive growth in data collected and maintained by organisations. In many applications, these data arrive continuously in large volumes as a sequence of instances known as a data stream. Mining these data is known as stream data mining. Due to the large amount of data arriving in a data stream, each record is normally expected to be processed only once. Moreover, this process can be carried out on different sites in the organisation simultaneously making the problem distributed in nature. Distributed stream data mining poses many challenges to the data mining community including scalability and coping with changes in the underlying concept over time. In this thesis, the author hypothesizes that learning classifier systems (LCSs) - a class of classification algorithms - have the potential to work efficiently in distributed stream data mining. LCSs are an incremental learner, and being evolutionary based they are inherently adaptive. However, they suffer from two main drawbacks that hinder their use as fast data mining algorithms. First, they require a large population size, which slows down the processing of arriving instances. Second, they require a large number of parameter settings, some of them are very sensitive to the nature of the learning problem. As a result, it becomes difficult to choose a right setup for totally unknown problems. The aim of this thesis is to attack these two problems in LCS, with a specific focus on UCS - a supervised evolutionary learning classifier system. UCS is chosen as it has been tested extensively on classification tasks and it is the supervised version of XCS, a state of the art LCS. In this thesis, the architectural design for a distributed stream data mining system will be first introduced. The problems that UCS should face in a distributed data stream task are confirmed through a large number of experiments with UCS and the proposed architectural design. To overcome the problem of large population sizes, the idea of using a Neural Network to represent the action in UCS is proposed. This new system - called NLCS { was validated experimentally using a small fixed population size and has shown a large reduction in the population size needed to learn the underlying concept in the data. An adaptive version of NLCS called ANCS is then introduced. The adaptive version dynamically controls the population size of NLCS. A comprehensive analysis of the behaviour of ANCS revealed interesting patterns in the behaviour of the parameters, which motivated an ensemble version of the algorithm with 9 nodes, each using a different parameter setting. In total they cover all patterns of behaviour noticed in the system. A voting gate is used for the ensemble. The resultant ensemble does not require any parameter setting, and showed better performance on all datasets tested. The thesis concludes with testing the ANCS system in the architectural design for distributed environments proposed earlier. The contributions of the thesis are: (1) reducing the UCS population size by an order of magnitude using a neural representation; (2) introducing a mechanism for adapting the population size; (3) proposing an ensemble method that does not require parameter setting; and primarily (4) showing that the proposed LCS can work efficiently for distributed stream data mining tasks.

Data mining (DM) is the process of finding patterns and relationships in databases. The breakthrough in computer technologies triggered a massive growth in data collected and maintained by organisations. In many applications, these data arrive continuously in large volumes as a sequence of instances known as a data stream. Mining these data is known as stream data mining. Due to the large amount of data arriving in a data stream, each record is normally expected to be processed only once. Moreover, this process can be carried out on different sites in the organisation simultaneously making the problem distributed in nature. Distributed stream data mining poses many challenges to the data mining community including scalability and coping with changes in the underlying concept over time. In this thesis, the author hypothesizes that learning classifier systems (LCSs) - a class of classification algorithms - have the potential to work efficiently in distributed stream data mining. LCSs are an incremental learner, and being evolutionary based they are inherently adaptive. However, they suffer from two main drawbacks that hinder their use as fast data mining algorithms. First, they require a large population size, which slows down the processing of arriving instances. Second, they require a large number of parameter settings, some of them are very sensitive to the nature of the learning problem. As a result, it becomes difficult to choose a right setup for totally unknown problems. The aim of this thesis is to attack these two problems in LCS, with a specific focus on UCS - a supervised evolutionary learning classifier system. UCS is chosen as it has been tested extensively on classification tasks and it is the supervised version of XCS, a state of the art LCS. In this thesis, the architectural design for a distributed stream data mining system will be first introduced. The problems that UCS should face in a distributed data stream task are confirmed through a large number of experiments with UCS and the proposed architectural design. To overcome the problem of large population sizes, the idea of using a Neural Network to represent the action in UCS is proposed. This new system - called NLCS { was validated experimentally using a small fixed population size and has shown a large reduction in the population size needed to learn the underlying concept in the data. An adaptive version of NLCS called ANCS is then introduced. The adaptive version dynamically controls the population size of NLCS. A comprehensive analysis of the behaviour of ANCS revealed interesting patterns in the behaviour of the parameters, which motivated an ensemble version of the algorithm with 9 nodes, each using a different parameter setting. In total they cover all patterns of behaviour noticed in the system. A voting gate is used for the ensemble. The resultant ensemble does not require any parameter setting, and showed better performance on all datasets tested. The thesis concludes with testing the ANCS system in the architectural design for distributed environments proposed earlier. The contributions of the thesis are: (1) reducing the UCS population size by an order of magnitude using a neural representation; (2) introducing a mechanism for adapting the population size; (3) proposing an ensemble method that does not require parameter setting; and primarily (4) showing that the proposed LCS can work efficiently for distributed stream data mining tasks.

Data mining (DM) is the process of finding patterns and relationships in databases. The breakthrough in computer technologies triggered a massive growth in data collected and maintained by organisations. In many applications, these data arrive continuously in large volumes as a sequence of instances known as a data stream. Mining these data is known as stream data mining. Due to the large amount of data arriving in a data stream, each record is normally expected to be processed only once. Moreover, this process can be carried out on different sites in the organisation simultaneously making the problem distributed in nature. Distributed stream data mining poses many challenges to the data mining community including scalability and coping with changes in the underlying concept over time. In this thesis, the author hypothesizes that learning classifier systems (LCSs) - a class of classification algorithms - have the potential to work efficiently in distributed stream data mining. LCSs are an incremental learner, and being evolutionary based they are inherently adaptive. However, they suffer from two main drawbacks that hinder their use as fast data mining algorithms. First, they require a large population size, which slows down the processing of arriving instances. Second, they require a large number of parameter settings, some of them are very sensitive to the nature of the learning problem. As a result, it becomes difficult to choose a right setup for totally unknown problems. The aim of this thesis is to attack these two problems in LCS, with a specific focus on UCS - a supervised evolutionary learning classifier system. UCS is chosen as it has been tested extensively on classification tasks and it is the supervised version of XCS, a state of the art LCS. In this thesis, the architectural design for a distributed stream data mining system will be first introduced. The problems that UCS should face in a distributed data stream task are confirmed through a large number of experiments with UCS and the proposed architectural design. To overcome the problem of large population sizes, the idea of using a Neural Network to represent the action in UCS is proposed. This new system - called NLCS { was validated experimentally using a small fixed population size and has shown a large reduction in the population size needed to learn the underlying concept in the data. An adaptive version of NLCS called ANCS is then introduced. The adaptive version dynamically controls the population size of NLCS. A comprehensive analysis of the behaviour of ANCS revealed interesting patterns in the behaviour of the parameters, which motivated an ensemble version of the algorithm with 9 nodes, each using a different parameter setting. In total they cover all patterns of behaviour noticed in the system. A voting gate is used for the ensemble. The resultant ensemble does not require any parameter setting, and showed better performance on all datasets tested. The thesis concludes with testing the ANCS system in the architectural design for distributed environments proposed earlier. The contributions of the thesis are: (1) reducing the UCS population size by an order of magnitude using a neural representation; (2) introducing a mechanism for adapting the population size; (3) proposing an ensemble method that does not require parameter setting; and primarily (4) showing that the proposed LCS can work efficiently for distributed stream data mining tasks.

Financial institutions today generate a large amount of data, data that can contain interesting information to investigate to further the economic growth of said institution. There exists an interest in analyzing these points of information, especially if they are anomalous from the normal day-to-day work. However, to find these outliers is not an easy task and not possible to do manually due to the massive amounts of data being generated daily. Previous work to solve this has explored the usage of machine learning to find outliers in these financial datasets. Previous studies have shown that the pre-processing of data usually stands for a big part in information loss. This work aims to study if there is a proper balance in how the pre-processing is carried out to retain the highest amount of information while simultaneously not letting the data remain too complex for the machine learning models. The dataset used consisted of Foreign exchange transactions supplied by the host company and was pre-processed through the use of Principal Component Analysis (PCA). The main purpose of this work is to test if an ensemble of Long Short-Term Memory Recurrent Neural Networks (LSTM), configured as autoencoders, can be used to detect outliers in the data and if the ensemble is more accurate than a single LSTM autoencoder. Previous studies have shown that Ensemble autoencoders can prove more accurate than a single autoencoder, especially when SkipCells have been implemented (a configuration that skips over LSTM cells to make the model perform with more variation). A datapoint will be considered an outlier if the LSTM model has trouble properly recreating it, i.e. a pattern that is hard to classify, making it available for further investigations done manually. The results show that the ensembled LSTM model proved to be more accurate than that of a single LSTM model in regards to reconstructing the dataset, and by our definition of an outlier, more accurate in outlier detection. The results from the pre-processing experiments reveal different methods of obtaining an optimal number of components for your data. One of those is by studying retained variance and accuracy of PCA transformation compared to model performance for a certain number of components. One of the conclusions from the work is that ensembled LSTM networks can prove very powerful, but that alternatives to pre-processing should be explored such as categorical embedding instead of PCA. / Finansinstitut genererar idag en stor mängd data, data som kan innehålla intressant information värd att undersöka för att främja den ekonomiska tillväxten för nämnda institution. Det finns ett intresse för att analysera dessa informationspunkter, särskilt om de är avvikande från det normala dagliga arbetet. Att upptäcka dessa avvikelser är dock inte en lätt uppgift och ej möjligt att göra manuellt på grund av de stora mängderna data som genereras dagligen. Tidigare arbete för att lösa detta har undersökt användningen av maskininlärning för att upptäcka avvikelser i finansiell data. Tidigare studier har visat på att förbehandlingen av datan vanligtvis står för en stor del i förlust av emphinformation från datan. Detta arbete syftar till att studera om det finns en korrekt balans i hur förbehandlingen utförs för att behålla den högsta mängden information samtidigt som datan inte förblir för komplex för maskininlärnings-modellerna. Det emphdataset som användes bestod av valutatransaktioner som tillhandahölls av värdföretaget och förbehandlades genom användning av Principal Component Analysis (PCA). Huvudsyftet med detta arbete är att undersöka om en ensemble av Long Short-Term Memory Recurrent Neural Networks (LSTM), konfigurerad som autoenkodare, kan användas för att upptäcka avvikelser i data och om ensemblen är mer precis i sina predikteringar än en ensam LSTM-autoenkodare. Tidigare studier har visat att en ensembel avautoenkodare kan visa sig vara mer precisa än en singel autokodare, särskilt när SkipCells har implementerats (en konfiguration som hoppar över vissa av LSTM-cellerna för att göra modellerna mer varierade). En datapunkt kommer att betraktas som en avvikelse om LSTM-modellen har problem med att återskapa den väl, dvs ett mönster som nätverket har svårt att återskapa, vilket gör datapunkten tillgänglig för vidare undersökningar. Resultaten visar att en ensemble av LSTM-modeller predikterade mer precist än en singel LSTM-modell när det gäller att återskapa datasetet, och då enligt vår definition av avvikelser, mer precis avvikelse detektering. Resultaten från förbehandlingen visar olika metoder för att uppnå ett optimalt antal komponenter för dina data genom att studera bibehållen varians och precision för PCA-transformation jämfört med modellprestanda. En av slutsatserna från arbetet är att en ensembel av LSTM-nätverk kan visa sig vara mycket kraftfulla, men att alternativ till förbehandling bör undersökas, såsom categorical embedding istället för PCA.

<p>Nuclear engineering hosts diverse domains including, but not limited to, power plant automation, human-machine interfacing, detection and identification of special nuclear materials, modeling of reactor kinetics and dynamics that most frequently are described by systems of differential equations (DEs), either ordinary (ODEs) or partial ones (PDEs). In this work we study multiple problems related to safety and Special Nuclear Material detection, and numerical solutions for partial differential equations using neural networks. More specifically, this work is divided in six chapters. Chapter 1 is the introduction, in Chapter</p> <p>2 we discuss the development of a gamma-ray radionuclide library for the characterization</p> <p>of gamma-spectra. In Chapter 3, we present a new approach, the ”Variance Counterbalancing”, for stochastic</p> <p>large-scale learning. In Chapter 4, we introduce a systematic approach for constructing proper trial solutions to partial differential equations (PDEs) of up to second order, using neural forms that satisfy prescribed initial, boundary and interface conditions. Chapter 5 is about an alternative, less imposing development of neural-form trial solutions for PDEs, inside rectangular and non-rectangular convex boundaries. Chapter 6 presents an ensemble method that avoids the multicollinearity issue and provides</p> <p>enhanced generalization performance that could be suitable for handling ”few-shots”- problems frequently appearing in nuclear engineering.</p>

Colorectal cancer (CRC) is a health challenge worldwide and early detection of the disease is crucial to improve patient prognosis. It is common for the first contact with care to occur in primary care centers where general practitioners often face the challenge of distinguishing CRC from other diseases with similar symptoms. In this master thesis, patient records from primary care were used to create, optimize, and evaluate a machine learning model that classifies patients with CRC for early detection of the disease. The data used in the project included parts of electronic health records (EHRs) from both public (SLSO) and privately run (Capio and Praktikertjänst) primary care centers in the Stockholm region. The available dataset was cleaned and pre- processed, and then tested on four separate models. After selecting and optimizing the most promising model, LightGBM, a detailed evaluation of the model was performed. To simulate realistic clinical conditions, data from the three months prior to diagnosis were excluded from two of the datasets. The results were then compared with a baseline machine learning model that utilized ICD codes extracted from EHRs in primary care for early detection of CRC.The results showed that the final developed model had a generally good performance with an AUROC score of a maximum of 85.8%, which indicates very good ability to distinguish between the classes. The performance dropped when using the datasets with 3 months of data removed, but the ROC curves still showed a better ability than random classification to distinguish between the classes with a AUROC score of maximum 60,8%. The results also showed that the model developed in this master thesis outperforms the baseline model, which was based on ICD codes, from a performance perspective. For future development and before a possible clinical implementation, a larger data set should be used for training and testing. / Tjock- och ändtarmscancer, kolorektal cancer (KRC) är en hälsoutmaning över hela världen och tidig upptäckt av sjukdomen är avgörande för att förbättra patientens prognos. Det är vanligt att den första kontakten med vården inträffar på vårdcentraler där allmänläkare ofta står inför utmaningen att skilja KRC från andra sjukdomar med liknande symtom. I denna masteruppsats kommer patientjournaler från primärvården att användas för att skapa, optimera och utvärdera en maskininlärningsmodell som klassificerar patienter med KRC för tidig upptäckt av sjukdomen.De data som använts i projektet omfattade delar av elektroniska patientjournaler (EHR) från både offentliga (SLSO) och privatägda (Capio och Praktikertjänst) primärvårdscentraler i Stockholmsregionen. Den tillgängliga datamängden städades och förbehandlades, och testades sedan på fyra separata modeller. Efter att ha valt ut och optimerat den mest lovande modellen, LightGBM, utfördes en detaljerad utvärdering av modellen. För att simulera realistiska kliniska tillstånd utvärderades modellen på två datamängder där data från tre månader före diagnos uteslöts. Resultaten jämfördes sedan med en baslinjemodell som använde ICD-koder som hämtats från journalsystem inom primärvården för tidig upptäckt av CRC.Resultaten visade att den slutliga utvecklade modellen hade en generellt bra prestanda med en AUROC-poäng på högst 85,8%, vilket indikerar mycket god förmåga att skilja mellan klasserna. Prestandan sjönk vid användning av datasatserna med 3 månaders data borttagen, men ROC-kurvorna visade fortfarande en bättre förmåga än slumpmässig klassificering att skilja mellan klasserna med en AUROC-poäng på högst 60,8%. Resultaten visade också att den modell som utvecklats i denna masteruppsats överträffar baslinjemodellen, som baserades på ICD-koder, ur ett prestationsperspektiv. För framtida utveckling och före en eventuell klinisk implementation bör en större datamängd användas för träning och testning av modellen.