This paper presents a new type of hybrid models for Bayesian optimization (BO) adept at managing mixed variables, encompassing both quantitative (continuous and integer) and qualitative (categorical) types. Our proposed new hybrid models merge Monte Carlo Tree Search structure (MCTS) for categorical variables with Gaussian Processes (GP) for continuous ones. Addressing efficiency in searching phase, we juxtapose the original (frequentist) upper confidence bound tree search (UCTS) and the Bayesian Dirichlet search strategies, showcasing the tree architecture's integration into Bayesian optimization. Central to our innovation in surrogate modeling phase is online kernel selection for mixed-variable BO. Our innovations, including dynamic kernel selection, unique UCTS (hybridM) and Bayesian update strategies (hybridD), position our hybrid models as an advancement in mixed-variable surrogate models. Numerical experiments underscore the hybrid models' superiority, highlighting their potential in Bayesian optimization. Keywords: Gaussian processes, Monte Carlo tree search, categorical variables, online kernel selection. The discussion of different types of encodings can be found in Cerda et al. (2018). 1 Introduction Our motivating problem is to optimize a "black-box" function with "mixed" variables, lacking an analytic expression. "Mixed" signifies the function's input variables comprise both continuous (quantitative) and categorical (qualitative) variables, common in machine learning and scientific computing tasks like performance tuning of mathematical libraries and application codes at runtime and compile-time (Balaprakash et al., 2018). Bayesian optimization (BO) with Gaussian process (GP) surrogate models is a prevalent method for optimizing noisy, expensive black-box functions, primarily designed for continuous-variable functions (Shahriari et al., 2016; Sid-Lakhdar et al., 2020). Extending BO to mixed-variable functions presents theoretical and computational challenges due to variable type differences (Table 1). Continuous variables have uncountably many values with magnitudes and intrinsic ordering, allowing natural gradient definition. In contrast, categorical variables, having finitely many values without intrinsic ordering or magnitude, require encoding in the GP context, potentially inducing discontinuity and degrading GP performance (Luo et al., 2021). The empirical rule of thumb for handling an integer variable (Karlsson et al., 2020) is to treat it as a categorical variable if the number of integer values (i.e., number of categorical values) is small, or as a continuous variable with embedding (a.k.a.

We introduce a generalized information criterion that contains other well-known information criteria, such as Bayesian information Criterion (BIC) and Akaike information criterion (AIC), as special cases. Furthermore, the proposed spectral information criterion (SIC) is also more general than the other information criteria, e.g., since the knowledge of a likelihood function is not strictly required. SIC extracts geometric features of the error curve and, as a consequence, it can be considered an automatic elbow detector. SIC provides a subset of all possible models, with a cardinality that often is much smaller than the total number of possible models. The elements of this subset are elbows of the error curve. A practical rule for selecting a unique model within the sets of elbows is suggested as well. Theoretical invariance properties of SIC are analyzed. Moreover, we test SIC in ideal scenarios where provides always the optimal expected results. We also test SIC in several numerical experiments: some involving synthetic data, and two experiments involving real datasets. They are all real-world applications such as clustering, variable selection, or polynomial order selection, to name a few. The results show the benefits of the proposed scheme. Matlab code related to the experiments is also provided. Possible future research lines are finally discussed.

We propose an extension of the Contextual Graph Markov Model, a deep and probabilistic machine learning model for graphs, to model the distribution of edge features. Our approach is architectural, as we introduce an additional Bayesian network mapping edge features into discrete states to be used by the original model. In doing so, we are also able to build richer graph representations even in the absence of edge features, which is confirmed by the performance improvements on standard graph classification benchmarks. Moreover, we successfully test our proposal in a graph regression scenario where edge features are of fundamental importance, and we show that the learned edge representation provides substantial performance improvements against the original model on three link prediction tasks. By keeping the computational complexity linear in the number of edges, the proposed model is amenable to large-scale graph processing.

Single-image 3D reconstruction is a research challenge focused on predicting 3D object shapes from single-view images. This task requires significant data acquisition to predict both visible and occluded portions of the shape. Furthermore, learning-based methods face the difficulty of creating a comprehensive training dataset for all possible classes. To this end, we propose a continual learning-based 3D reconstruction method where our goal is to design a model using Variational Priors that can still reconstruct the previously seen classes reasonably even after training on new classes. Variational Priors represent abstract shapes and combat forgetting, whereas saliency maps preserve object attributes with less memory usage. This is vital due to resource constraints in storing extensive training data. Additionally, we introduce saliency map-based experience replay to capture global and distinct object features. Thorough experiments show competitive results compared to established methods, both quantitatively and qualitatively.

Diabetes Mellitus, one of the leading causes of death worldwide, has no cure to date and can lead to severe health complications, such as retinopathy, limb amputation, cardiovascular diseases, and neuronal disease, if left untreated. Consequently, it becomes crucial to take precautionary measures to avoid/predict the occurrence of diabetes. Machine learning approaches have been proposed and evaluated in the literature for diabetes prediction. This paper proposes an IoT-edge-Artificial Intelligence (AI)-blockchain system for diabetes prediction based on risk factors. The proposed system is underpinned by the blockchain to obtain a cohesive view of the risk factors data from patients across different hospitals and to ensure security and privacy of the user's data. Furthermore, we provide a comparative analysis of different medical sensors, devices, and methods to measure and collect the risk factors values in the system. Numerical experiments and comparative analysis were carried out between our proposed system, using the most accurate random forest (RF) model, and the two most used state-of-the-art machine learning approaches, Logistic Regression (LR) and Support Vector Machine (SVM), using three real-life diabetes datasets. The results show that the proposed system using RF predicts diabetes with 4.57% more accuracy on average compared to LR and SVM, with 2.87 times more execution time. Data balancing without feature selection does not show significant improvement. The performance is improved by 1.14% and 0.02% after feature selection for PIMA Indian and Sylhet datasets respectively, while it reduces by 0.89% for MIMIC III.

Sequential experimental design to discover interventions that achieve a desired outcome is a key problem in various domains including science, engineering and public policy. When the space of possible interventions is large, making an exhaustive search infeasible, experimental design strategies are needed. In this context, encoding the causal relationships between the variables, and thus the effect of interventions on the system, is critical for identifying desirable interventions more efficiently. Here, we develop a causal active learning strategy to identify interventions that are optimal, as measured by the discrepancy between the post-interventional mean of the distribution and a desired target mean. The approach employs a Bayesian update for the causal model and prioritizes interventions using a carefully designed, causally informed acquisition function. This acquisition function is evaluated in closed form, allowing for fast optimization. The resulting algorithms are theoretically grounded with information-theoretic bounds and provable consistency results for linear causal models with known causal graph. We apply our approach to both synthetic data and single-cell transcriptomic data from Perturb-CITE-seq experiments to identify optimal perturbations that induce a specific cell state transition. The causally informed acquisition function generally outperforms existing criteria allowing for optimal intervention design with fewer but carefully selected samples.

Photoplethysmogram (PPG) signals are widely used in healthcare for monitoring vital signs, but they are susceptible to motion artifacts that can lead to inaccurate interpretations. In this study, the use of label propagation techniques to propagate labels among PPG samples is explored, particularly in imbalanced class scenarios where clean PPG samples are significantly outnumbered by artifact-contaminated samples. With a precision of 91%, a recall of 90% and an F1 score of 90% for the class without artifacts, the results demonstrate its effectiveness in labeling a medical dataset, even when clean samples are rare. For the classification of artifacts our study compares supervised classifiers such as conventional classifiers and neural networks (MLP, Transformers, FCN) with the semi-supervised label propagation algorithm. With a precision of 89%, a recall of 95% and an F1 score of 92%, the KNN supervised model gives good results, but the semi-supervised algorithm performs better in detecting artifacts. The findings suggest that the semi-supervised algorithm label propagation hold promise for artifact detection in PPG signals, which can enhance the reliability of PPG-based health monitoring systems in real-world applications.

Learning directed acyclic graphs (DAGs) to identify causal relations underlying observational data is crucial but also poses significant challenges. Recently, topology-based methods have emerged as a two-step approach to discovering DAGs by first learning the topological ordering of variables and then eliminating redundant edges, while ensuring that the graph remains acyclic. However, one limitation is that these methods would generate numerous spurious edges that require subsequent pruning. To overcome this limitation, in this paper, we propose an improvement to topology-based methods by introducing limited time series data, consisting of only two cross-sectional records that need not be adjacent in time and are subject to flexible timing. By incorporating conditional instrumental variables as exogenous interventions, we aim to identify descendant nodes for each variable. Following this line, we propose a hierarchical topological ordering algorithm with conditional independence test (HT-CIT), which enables the efficient learning of sparse DAGs with a smaller search space compared to other popular approaches. The HT-CIT algorithm greatly reduces the number of edges that need to be pruned. Empirical results from synthetic and real-world datasets demonstrate the superiority of the proposed HT-CIT algorithm.

A scaling law refers to the observation that the test performance of a model improves as the number of training data increases. A fast scaling law implies that one can solve machine learning problems by simply boosting the data and the model sizes. Yet, in many cases, the benefit of adding more data can be negligible. In this work, we study the rate of scaling laws of nearest neighbor classifiers. We show that a scaling law can have two phases: in the first phase, the generalization error depends polynomially on the data dimension and decreases fast; whereas in the second phase, the error depends exponentially on the data dimension and decreases slowly. Our analysis highlights the complexity of the data distribution in determining the generalization error. When the data distributes benignly, our result suggests that nearest neighbor classifier can achieve a generalization error that depends polynomially, instead of exponentially, on the data dimension.

Denoising diffusion models are a popular class of generative models providing state-of-the-art results in many domains. One adds gradually noise to data using a diffusion to transform the data distribution into a Gaussian distribution. Samples from the generative model are then obtained by simulating an approximation of the time-reversal of this diffusion initialized by Gaussian samples. Practically, the intractable score terms appearing in the time-reversed process are approximated using score matching techniques. We explore here a similar idea to sample approximately from unnormalized probability density functions and estimate their normalizing constants. We consider a process where the target density diffuses towards a Gaussian. Denoising Diffusion Samplers (DDS) are obtained by approximating the corresponding time-reversal. While score matching is not applicable in this context, we can leverage many of the ideas introduced in generative modeling for Monte Carlo sampling. Existing theoretical results from denoising diffusion models also provide theoretical guarantees for DDS. We discuss the connections between DDS, optimal control and Schr\"odinger bridges and finally demonstrate DDS experimentally on a variety of challenging sampling tasks.