Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for vectorizing chemical molecules as a part of preprocessing in this kind of solution. However, despite their popularity, there are no libraries that implement them efficiently for large datasets, utilizing modern, multicore architectures. On top of that, most of them do not provide the user with an intuitive interface, or one that would be compatible with other machine learning tools. In this project, we created a Python library that computes molecular fingerprints efficiently and delivers an interface that is comprehensive and enables the user to easily incorporate the library into their existing machine learning workflow. The library enables the user to perform computation on large datasets using parallelism. Because of that, it is possible to perform such tasks as hyperparameter tuning in a reasonable time. We describe tools used in implementation of the library and asses its time performance on example benchmark datasets. Additionally, we show that using molecular fingerprints we can achieve results comparable to state-of-the-art ML solutions even with very simple models.

The interest in predicting online learning performance using ML algorithms has been steadily increasing. We first conducted a scientometric analysis to provide a systematic review of research in this area. The findings show that most existing studies apply the ML methods without considering learning behavior patterns, which may compromise the prediction accuracy and precision of the ML methods. This study proposes an integration framework that blends learning behavior analysis with ML algorithms to enhance the prediction accuracy of students' online learning performance. Specifically, the framework identifies distinct learning patterns among students by employing clustering analysis and implements various ML algorithms to predict performance within each pattern. For demonstration, the integration framework is applied to a real dataset from edX and distinguishes two learning patterns, as in, low autonomy students and motivated students. The results show that the framework yields nearly perfect prediction performance for autonomous students and satisfactory performance for motivated students. Additionally, this study compares the prediction performance of the integration framework to that of directly applying ML methods without learning behavior analysis using comprehensive evaluation metrics. The results consistently demonstrate the superiority of the integration framework over the direct approach, particularly when integrated with the best-performing XGBoosting method. Moreover, the framework significantly improves prediction accuracy for the motivated students and for the worst-performing random forest method. This study also evaluates the importance of various learning behaviors within each pattern using LightGBM with SHAP values. The implications of the integration framework and the results for online education practice and future research are discussed.

Author: Gustavo Daniel Sosa Cabrera Advisors: Miguel García Torres Santiago Gómez Christian E. Schaerer Serra SUMMARY In this work, we analyze the behavior of the multivariate symmetric uncertainty (MSU) measure through the use of statistical simulation techniques under various mixes of informative and non-informative randomly generated features. Experiments show how the number of attributes, their cardinalities, and the sample size affect the MSU. In this thesis, through observation of results, it is proposed an heuristic condition that preserves good quality in the MSU under different combinations of these three factors, providing a new useful criterion to help drive the process of dimension reduction. Definición 5. La incertidumbre simétrica de dos variables aleatorias X, Y se define como Hierarchical clustering based on mutual information.

Electronic Health Record (EHR) datasets from Intensive Care Units (ICU) contain a diverse set of data modalities. While prior works have successfully leveraged multiple modalities in supervised settings, we apply advanced self-supervised multi-modal contrastive learning techniques to ICU data, specifically focusing on clinical notes and time-series for clinically relevant online prediction tasks. We introduce a loss function Multi-Modal Neighborhood Contrastive Loss (MM-NCL), a soft neighborhood function, and showcase the excellent linear probe and zeroshot performance of our approach. Electronic Health Record (EHR) data from Intensive Care Units (ICUs) has emerged as a valuable resource for predicting clinically relevant quantities in recent years (Hyland et al., 2020; Hüser et al., 2024; Yèche et al., 2022; Pace et al., 2022). However, the diverse nature of EHR data, encompassing different modalities such as clinical notes and time series, presents a challenge for effective utilization.

Motivated by applications in large-scale and multi-agent reinforcement learning, we study the non-asymptotic performance of stochastic approximation (SA) schemes with delayed updates under Markovian sampling. While the effect of delays has been extensively studied for optimization, the manner in which they interact with the underlying Markov process to shape the finite-time performance of SA remains poorly understood. In this context, our first main contribution is to show that under time-varying bounded delays, the delayed SA update rule guarantees exponentially fast convergence of the \emph{last iterate} to a ball around the SA operator's fixed point. Notably, our bound is \emph{tight} in its dependence on both the maximum delay $\tau_{max}$, and the mixing time $\tau_{mix}$. To achieve this tight bound, we develop a novel inductive proof technique that, unlike various existing delayed-optimization analyses, relies on establishing uniform boundedness of the iterates. As such, our proof may be of independent interest. Next, to mitigate the impact of the maximum delay on the convergence rate, we provide the first finite-time analysis of a delay-adaptive SA scheme under Markovian sampling. In particular, we show that the exponent of convergence of this scheme gets scaled down by $\tau_{avg}$, as opposed to $\tau_{max}$ for the vanilla delayed SA rule; here, $\tau_{avg}$ denotes the average delay across all iterations. Moreover, the adaptive scheme requires no prior knowledge of the delay sequence for step-size tuning. Our theoretical findings shed light on the finite-time effects of delays for a broad class of algorithms, including TD learning, Q-learning, and stochastic gradient descent under Markovian sampling.

Nonnegative matrix factorization (NMF) is an effective data representation tool with numerous applications in signal processing and machine learning. However, deploying NMF in a decentralized manner over ad-hoc networks introduces privacy concerns due to the conventional approach of sharing raw data among network agents. To address this, we propose a privacy-preserving algorithm for fully-distributed NMF that decomposes a distributed large data matrix into left and right matrix factors while safeguarding each agent's local data privacy. It facilitates collaborative estimation of the left matrix factor among agents and enables them to estimate their respective right factors without exposing raw data. To ensure data privacy, we secure information exchanges between neighboring agents utilizing the Paillier cryptosystem, a probabilistic asymmetric algorithm for public-key cryptography that allows computations on encrypted data without decryption. Simulation results conducted on synthetic and real-world datasets demonstrate the effectiveness of the proposed algorithm in achieving privacy-preserving distributed NMF over ad-hoc networks.

Financial crimes fast proliferation and sophistication require novel approaches that provide robust and effective solutions. This paper explores the potential of quantum algorithms in combating financial crimes. It highlights the advantages of quantum computing by examining traditional and Machine Learning (ML) techniques alongside quantum approaches. The study showcases advanced methodologies such as Quantum Machine Learning (QML) and Quantum Artificial Intelligence (QAI) as powerful solutions for detecting and preventing financial crimes, including money laundering, financial crime detection, cryptocurrency attacks, and market manipulation. These quantum approaches leverage the inherent computational capabilities of quantum computers to overcome limitations faced by classical methods. Furthermore, the paper illustrates how quantum computing can support enhanced financial risk management analysis. Financial institutions can improve their ability to identify and mitigate risks, leading to more robust risk management strategies by exploiting the quantum advantage. This research underscores the transformative impact of quantum algorithms on financial risk management. By embracing quantum technologies, organisations can enhance their capabilities to combat evolving threats and ensure the integrity and stability of financial systems.

Utility and privacy are two crucial measurements of the quality of synthetic tabular data. While significant advancements have been made in privacy measures, generating synthetic samples with high utility remains challenging. To enhance the utility of synthetic samples, we propose a novel architecture called the DownStream Feedback Generative Adversarial Network (DSF-GAN). This approach incorporates feedback from a downstream prediction model during training to augment the generator's loss function with valuable information. Thus, DSF-GAN utilizes a downstream prediction task to enhance the utility of synthetic samples. To evaluate our method, we tested it using two popular datasets. Our experiments demonstrate improved model performance when training on synthetic samples generated by DSF-GAN, compared to those generated by the same GAN architecture without feedback. The evaluation was conducted on the same validation set comprising real samples. All code and datasets used in this research will be made openly available for ease of reproduction.

Operator learning provides methods to approximate mappings between infinite-dimensional function spaces. Deep operator networks (DeepONets) are a notable architecture in this field. Recently, an extension of DeepONet based on model reduction and neural networks, proper orthogonal decomposition (POD)-DeepONet, has been able to outperform other architectures in terms of accuracy for several benchmark tests. We extend this idea towards nonlinear model order reduction by proposing an efficient framework that combines neural networks with kernel principal component analysis (KPCA) for operator learning. Our results demonstrate the superior performance of KPCA-DeepONet over POD-DeepONet.

Accurately estimating the Remaining Useful Life (RUL) of lithium-ion batteries is crucial for maintaining the safe and stable operation of rechargeable battery management systems. However, this task is often challenging due to the complex temporal dynamics involved. Recently, attention-based networks, such as Transformers and Informer, have been the popular architecture in time series forecasting. Despite their effectiveness, these models with abundant parameters necessitate substantial training time to unravel temporal patterns. To tackle these challenges, we propose a simple MLP-Mixer-based architecture named 'Intra-Inter Patch Mixer' (IIP-Mixer), which is an architecture based exclusively on multi-layer perceptrons (MLPs), extracting information by mixing operations along both intra-patch and inter-patch dimensions for battery RUL prediction. The proposed IIP-Mixer comprises parallel dual-head mixer layers: the intra-patch mixing MLP, capturing local temporal patterns in the short-term period, and the inter-patch mixing MLP, capturing global temporal patterns in the long-term period. Notably, to address the varying importance of features in RUL prediction, we introduce a weighted loss function in the MLP-Mixer-based architecture, marking the first time such an approach has been employed. Our experiments demonstrate that IIP-Mixer achieves competitive performance in battery RUL prediction, outperforming other popular time-series frameworks