Tracking the Temporal-Evolution of Supernova Bubbles in Numerical Simulations

The study of low-dimensional, noisy manifolds embedded in a higher dimensional space has been extremely useful in many applications, from the chemical analysis of multi-phase flows to simulations of galactic mergers. Building a probabilistic model of the manifolds has helped in describing their essential properties and how they vary in space. However, when the manifold is evolving through time, a joint spatio-temporal modelling is needed, in order to fully comprehend its nature. We propose a first-order Markovian process that propagates the spatial probabilistic model of a manifold at fixed time, to its adjacent temporal stages. The proposed methodology is demonstrated using a particle simulation of an interacting dwarf galaxy to describe the evolution of a cavity generated by a Supernov

Less is More: Restricted Representations for Better Interpretability and Generalizability

Deep neural networks are prevalent in supervised learning for large amounts of tasks such as image classification, machine translation and even scientific discovery. Their success is often at the sacrifice of interpretability and generalizability. The increasing complexity of models and involvement of the pre-training process make the inexplicability more imminent. The outstanding performance when labeled data are abundant while prone to overfit when labeled data are limited demonstrates the difficulty of deep neural networks' generalizability to different datasets. This thesis aims to improve interpretability and generalizability by restricting representations. We choose to approach interpretability by focusing on attribution analysis to understand which features contribute to prediction on BERT, and to approach generalizability by focusing on effective methods in a low-data regime. We consider two strategies of restricting representations: (1) adding bottleneck, and (2) introducing compression. Given input x, suppose we want to learn y with the latent representation z (i.e. x→z→y), adding bottleneck means adding function R such that L(R(z)) < L(z) and introducing compression means adding function R so that L(R(y)) < L(y) where L refers to the number of bits. In other words, the restriction is added either in the middle of the pipeline or at the end of it. We first introduce how adding information bottleneck can help attribution analysis and apply it to investigate BERT's behavior on text classification in Chapter 3. We then extend this attribution method to analyze passage reranking in Chapter 4, where we conduct a detailed analysis to understand cross-layer and cross-passage behavior. Adding bottleneck can not only provide insight to understand deep neural networks but can also be used to increase generalizability. In Chapter 5, we demonstrate the equivalence between adding bottleneck and doing neural compression. We then leverage this finding with a framework called Non-Parametric learning by Compression with Latent Variables (NPC-LV), and show how optimizing neural compressors can be used in the non-parametric image classification with few labeled data. To further investigate how compression alone helps non-parametric learning without latent variables (NPC), we carry out experiments with a universal compressor gzip on text classification in Chapter 6. In Chapter 7, we elucidate methods of adopting the perspective of doing compression but without the actual process of compression using T5. Using experimental results in passage reranking, we show that our method is highly effective in a low-data regime when only one thousand query-passage pairs are available. In addition to the weakly supervised scenario, we also extend our method to large language models like GPT under almost no supervision --- in one-shot and zero-shot settings. The experiments show that without extra parameters or in-context learning, GPT can be used for semantic similarity, text classification, and text ranking and outperform strong baselines, which is presented in Chapter 8. The thesis proposes to tackle two big challenges in machine learning --- "interpretability" and "generalizability" through restricting representation. We provide both theoretical derivation and empirical results to show the effectiveness of using information-theoretic approaches. We not only design new algorithms but also provide numerous insights on why and how "compression" is so important in understanding deep neural networks and improving generalizability

Fundamentals

Volume 1 establishes the foundations of this new field. It goes through all the steps from data collection, their summary and clustering, to different aspects of resource-aware learning, i.e., hardware, memory, energy, and communication awareness. Machine learning methods are inspected with respect to resource requirements and how to enhance scalability on diverse computing architectures ranging from embedded systems to large computing clusters

Fundamentals

Volume 1 establishes the foundations of this new field. It goes through all the steps from data collection, their summary and clustering, to different aspects of resource-aware learning, i.e., hardware, memory, energy, and communication awareness. Machine learning methods are inspected with respect to resource requirements and how to enhance scalability on diverse computing architectures ranging from embedded systems to large computing clusters

Machine Learning Approaches for Improving Prediction Performance of Structure-Activity Relationship Models

In silico bioactivity prediction studies are designed to complement in vivo and in vitro efforts to assess the activity and properties of small molecules. In silico methods such as Quantitative Structure-Activity/Property Relationship (QSAR) are used to correlate the structure of a molecule to its biological property in drug design and toxicological studies. In this body of work, I started with two in-depth reviews into the application of machine learning based approaches and feature reduction methods to QSAR, and then investigated solutions to three common challenges faced in machine learning based QSAR studies. First, to improve the prediction accuracy of learning from imbalanced data, Synthetic Minority Over-sampling Technique (SMOTE) and Edited Nearest Neighbor (ENN) algorithms combined with bagging as an ensemble strategy was evaluated. The Friedman’s aligned ranks test and the subsequent Bergmann-Hommel post hoc test showed that this method significantly outperformed other conventional methods. SMOTEENN with bagging became less effective when IR exceeded a certain threshold (e.g., \u3e40). The ability to separate the few active compounds from the vast amounts of inactive ones is of great importance in computational toxicology. Deep neural networks (DNN) and random forest (RF), representing deep and shallow learning algorithms, respectively, were chosen to carry out structure-activity relationship-based chemical toxicity prediction. Results suggest that DNN significantly outperformed RF (p \u3c 0.001, ANOVA) by 22-27% for four metrics (precision, recall, F-measure, and AUPRC) and by 11% for another (AUROC). Lastly, current features used for QSAR based machine learning are often very sparse and limited by the logic and mathematical processes used to compute them. Transformer embedding features (TEF) were developed as new continuous vector descriptors/features using the latent space embedding from a multi-head self-attention. The significance of TEF as new descriptors was evaluated by applying them to tasks such as predictive modeling, clustering, and similarity search. An accuracy of 84% on the Ames mutagenicity test indicates that these new features has a correlation to biological activity. Overall, the findings in this study can be applied to improve the performance of machine learning based Quantitative Structure-Activity/Property Relationship (QSAR) efforts for enhanced drug discovery and toxicology assessments

Real-time multi-domain optimization controller for multi-motor electric vehicles using automotive-suitable methods and heterogeneous embedded platforms

Los capítulos 2,3 y 7 están sujetos a confidencialidad por el autor. 145 p.In this Thesis, an elaborate control solution combining Machine Learning and Soft Computing techniques has been developed, targeting a chal lenging vehicle dynamics application aiming to optimize the torque distribution across the wheels with four independent electric motors.The technological context that has motivated this research brings together potential -and challenges- from multiple dom ains: new automotive powertrain topologies with increased degrees of freedom and controllability, which can be approached with innovative Machine Learning algorithm concepts, being implementable by exploiting the computational capacity of modern heterogeneous embedded platforms and automated toolchains. The complex relations among these three domains that enable the potential for great enhancements, do contrast with the fourth domain in this context: challenging constraints brought by industrial aspects and safe ty regulations. The innovative control architecture that has been conce ived combines Neural Networks as Virtual Sensor for unmeasurable forces , with a multi-objective optimization function driven by Fuzzy Logic , which defines priorities basing on the real -time driving situation. The fundamental principle is to enhance vehicle dynamics by implementing a Torque Vectoring controller that prevents wheel slip using the inputs provided by the Neural Network. Complementary optimization objectives are effici ency, thermal stress and smoothness. Safety -critical concerns are addressed through architectural and functional measures.Two main phases can be identified across the activities and milestones achieved in this work. In a first phase, a baseline Torque Vectoring controller was implemented on an embedded platform and -benefiting from a seamless transition using Hardware-in -the -Loop - it was integrated into a real Motor -in -Wheel vehicle for race track tests. Having validated the concept, framework, methodology and models, a second simulation-based phase proceeds to develop the more sophisticated controller, targeting a more capable vehicle, leading to the final solution of this work. Besides, this concept was further evolved to support a joint research work which lead to outstanding FPGA and GPU based embedded implementations of Neural Networks. Ultimately, the different building blocks that compose this work have shown results that have met or exceeded the expectations, both on technical and conceptual level. The highly non-linear multi-variable (and multi-objective) control problem was tackled. Neural Network estimations are accurate, performance metrics in general -and vehicle dynamics and efficiency in particular- are clearly improved, Fuzzy Logic and optimization behave as expected, and efficient embedded implementation is shown to be viable. Consequently, the proposed control concept -and the surrounding solutions and enablers- have proven their qualities in what respects to functionality, performance, implementability and industry suitability.The most relevant contributions to be highlighted are firstly each of the algorithms and functions that are implemented in the controller solutions and , ultimately, the whole control concept itself with the architectural approaches it involves. Besides multiple enablers which are exploitable for future work have been provided, as well as an illustrative insight into the intricacies of a vivid technological context, showcasing how they can be harmonized. Furthermore, multiple international activities in both academic and professional contexts -which have provided enrichment as well as acknowledgement, for this work-, have led to several publications, two high-impact journal papers and collateral work products of diverse nature

Real-time multi-domain optimization controller for multi-motor electric vehicles using automotive-suitable methods and heterogeneous embedded platforms

Los capítulos 2,3 y 7 están sujetos a confidencialidad por el autor. 145 p.In this Thesis, an elaborate control solution combining Machine Learning and Soft Computing techniques has been developed, targeting a chal lenging vehicle dynamics application aiming to optimize the torque distribution across the wheels with four independent electric motors.The technological context that has motivated this research brings together potential -and challenges- from multiple dom ains: new automotive powertrain topologies with increased degrees of freedom and controllability, which can be approached with innovative Machine Learning algorithm concepts, being implementable by exploiting the computational capacity of modern heterogeneous embedded platforms and automated toolchains. The complex relations among these three domains that enable the potential for great enhancements, do contrast with the fourth domain in this context: challenging constraints brought by industrial aspects and safe ty regulations. The innovative control architecture that has been conce ived combines Neural Networks as Virtual Sensor for unmeasurable forces , with a multi-objective optimization function driven by Fuzzy Logic , which defines priorities basing on the real -time driving situation. The fundamental principle is to enhance vehicle dynamics by implementing a Torque Vectoring controller that prevents wheel slip using the inputs provided by the Neural Network. Complementary optimization objectives are effici ency, thermal stress and smoothness. Safety -critical concerns are addressed through architectural and functional measures.Two main phases can be identified across the activities and milestones achieved in this work. In a first phase, a baseline Torque Vectoring controller was implemented on an embedded platform and -benefiting from a seamless transition using Hardware-in -the -Loop - it was integrated into a real Motor -in -Wheel vehicle for race track tests. Having validated the concept, framework, methodology and models, a second simulation-based phase proceeds to develop the more sophisticated controller, targeting a more capable vehicle, leading to the final solution of this work. Besides, this concept was further evolved to support a joint research work which lead to outstanding FPGA and GPU based embedded implementations of Neural Networks. Ultimately, the different building blocks that compose this work have shown results that have met or exceeded the expectations, both on technical and conceptual level. The highly non-linear multi-variable (and multi-objective) control problem was tackled. Neural Network estimations are accurate, performance metrics in general -and vehicle dynamics and efficiency in particular- are clearly improved, Fuzzy Logic and optimization behave as expected, and efficient embedded implementation is shown to be viable. Consequently, the proposed control concept -and the surrounding solutions and enablers- have proven their qualities in what respects to functionality, performance, implementability and industry suitability.The most relevant contributions to be highlighted are firstly each of the algorithms and functions that are implemented in the controller solutions and , ultimately, the whole control concept itself with the architectural approaches it involves. Besides multiple enablers which are exploitable for future work have been provided, as well as an illustrative insight into the intricacies of a vivid technological context, showcasing how they can be harmonized. Furthermore, multiple international activities in both academic and professional contexts -which have provided enrichment as well as acknowledgement, for this work-, have led to several publications, two high-impact journal papers and collateral work products of diverse nature