The proliferation of data generation has spurred advancements in functional data analysis. With the ability to analyze multiple variables simultaneously, the demand for working with multivariate functional data has increased. This study proposes a novel formulation of the epigraph and hypograph indexes, as well as their generalized expressions, specifically tailored for the multivariate functional context. These definitions take into account the interrelations between components. Furthermore, the proposed indexes are employed to cluster multivariate functional data. In the clustering process, the indexes are applied to both the data and their first and second derivatives. This generates a reduced-dimension dataset from the original multivariate functional data, enabling the application of well-established multivariate clustering techniques that have been extensively studied in the literature. This methodology has been tested through simulated and real datasets, performing comparative analyses against state-of-the-art to assess its performance.
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The conditional survival function of a time-to-event outcome subject to censoring and truncation is a common target of estimation in survival analysis. This parameter may be of scientific interest and also often appears as a nuisance in nonparametric and semiparametric problems. In addition to classical parametric and semiparametric methods (e.g., based on the Cox proportional hazards model), flexible machine learning approaches have been developed to estimate the conditional survival function. However, many of these methods are either implicitly or explicitly targeted toward risk stratification rather than overall survival function estimation. Others apply only to discrete-time settings or require inverse probability of censoring weights, which can be as difficult to estimate as the outcome survival function itself. Here, we employ a decomposition of the conditional survival function in terms of observable regression models in which censoring and truncation play no role. This allows application of an array of flexible regression and classification methods rather than only approaches that explicitly handle the complexities inherent to survival data. We outline estimation procedures based on this decomposition, empirically assess their performance, and demonstrate their use on data from an HIV vaccine trial.
Finding functions, particularly permutations, with good differential properties has received a lot of attention due to their possible applications. For instance, in combinatorial design theory, a correspondence of perfect $c$-nonlinear functions and difference sets in some quasigroups was recently shown [1]. Additionally, in a recent manuscript by Pal and Stanica [20], a very interesting connection between the $c$-differential uniformity and boomerang uniformity when $c=-1$ was pointed out, showing that that they are the same for an odd APN permutations. This makes the construction of functions with low $c$-differential uniformity an intriguing problem. We investigate the $c$-differential uniformity of some classes of permutation polynomials. As a result, we add four more classes of permutation polynomials to the family of functions that only contains a few (non-trivial) perfect $c$-nonlinear functions over finite fields of even characteristic. Moreover, we include a class of permutation polynomials with low $c$-differential uniformity over the field of characteristic~$3$. As a byproduct, our proofs shows the permutation property of these classes. To solve the involved equations over finite fields, we use various techniques, in particular, we find explicitly many Walsh transform coefficients and Weil sums that may be of an independent interest.
We propose models and algorithms for learning about random directions in simplex-valued data. The models are applied to the study of income level proportions and their changes over time in a geostatistical area. There are several notable challenges in the analysis of simplex-valued data: the measurements must respect the simplex constraint and the changes exhibit spatiotemporal smoothness and may be heterogeneous. To that end, we propose Bayesian models that draw from and expand upon building blocks in circular and spatial statistics by exploiting a suitable transformation for the simplex-valued data. Our models also account for spatial correlation across locations in the simplex and the heterogeneous patterns via mixture modeling. We describe some properties of the models and model fitting via MCMC techniques. Our models and methods are applied to an analysis of movements and trends of income categories using the Home Mortgage Disclosure Act data.
This contribution introduces a model order reduction approach for an advection-reaction problem with a parametrized reaction function. The underlying discretization uses an ultraweak formulation with an $L^2$-like trial space and an 'optimal' test space as introduced by Demkowicz et al. This ensures the stability of the discretization and in addition allows for a symmetric reformulation of the problem in terms of a dual solution which can also be interpreted as the normal equations of an adjoint least-squares problem. Classic model order reduction techniques can then be applied to the space of dual solutions which also immediately gives a reduced primal space. We show that the necessary computations do not require the reconstruction of any primal solutions and can instead be performed entirely on the space of dual solutions. We prove exponential convergence of the Kolmogorov $N$-width and show that a greedy algorithm produces quasi-optimal approximation spaces for both the primal and the dual solution space. Numerical experiments based on the benchmark problem of a catalytic filter confirm the applicability of the proposed method.
We provide new algorithms for two tasks relating to heterogeneous tabular datasets: clustering, and synthetic data generation. Tabular datasets typically consist of heterogeneous data types (numerical, ordinal, categorical) in columns, but may also have hidden cluster structure in their rows: for example, they may be drawn from heterogeneous (geographical, socioeconomic, methodological) sources, such that the outcome variable they describe (such as the presence of a disease) may depend not only on the other variables but on the cluster context. Moreover, sharing of biomedical data is often hindered by patient confidentiality laws, and there is current interest in algorithms to generate synthetic tabular data from real data, for example via deep learning. We demonstrate a novel EM-based clustering algorithm, MMM (``Madras Mixture Model''), that outperforms standard algorithms in determining clusters in synthetic heterogeneous data, and recovers structure in real data. Based on this, we demonstrate a synthetic tabular data generation algorithm, MMMsynth, that pre-clusters the input data, and generates cluster-wise synthetic data assuming cluster-specific data distributions for the input columns. We benchmark this algorithm by testing the performance of standard ML algorithms when they are trained on synthetic data and tested on real published datasets. Our synthetic data generation algorithm outperforms other literature tabular-data generators, and approaches the performance of training purely with real data.
Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.
Computer model calibration involves using partial and imperfect observations of the real world to learn which values of a model's input parameters lead to outputs that are consistent with real-world observations. When calibrating models with high-dimensional output (e.g. a spatial field), it is common to represent the output as a linear combination of a small set of basis vectors. Often, when trying to calibrate to such output, what is important to the credibility of the model is that key emergent physical phenomena are represented, even if not faithfully or in the right place. In these cases, comparison of model output and data in a linear subspace is inappropriate and will usually lead to poor model calibration. To overcome this, we present kernel-based history matching (KHM), generalising the meaning of the technique sufficiently to be able to project model outputs and observations into a higher-dimensional feature space, where patterns can be compared without their location necessarily being fixed. We develop the technical methodology, present an expert-driven kernel selection algorithm, and then apply the techniques to the calibration of boundary layer clouds for the French climate model IPSL-CM.
The joint analysis of multimodal neuroimaging data is critical in the field of brain research because it reveals complex interactive relationships between neurobiological structures and functions. In this study, we focus on investigating the effects of structural imaging (SI) features, including white matter micro-structure integrity (WMMI) and cortical thickness, on the whole brain functional connectome (FC) network. To achieve this goal, we propose a network-based vector-on-matrix regression model to characterize the FC-SI association patterns. We have developed a novel multi-level dense bipartite and clique subgraph extraction method to identify which subsets of spatially specific SI features intensively influence organized FC sub-networks. The proposed method can simultaneously identify highly correlated structural-connectomic association patterns and suppress false positive findings while handling millions of potential interactions. We apply our method to a multimodal neuroimaging dataset of 4,242 participants from the UK Biobank to evaluate the effects of whole-brain WMMI and cortical thickness on the resting-state FC. The results reveal that the WMMI on corticospinal tracts and inferior cerebellar peduncle significantly affect functional connections of sensorimotor, salience, and executive sub-networks with an average correlation of 0.81 (p<0.001).
Causal representation learning algorithms discover lower-dimensional representations of data that admit a decipherable interpretation of cause and effect; as achieving such interpretable representations is challenging, many causal learning algorithms utilize elements indicating prior information, such as (linear) structural causal models, interventional data, or weak supervision. Unfortunately, in exploratory causal representation learning, such elements and prior information may not be available or warranted. Alternatively, scientific datasets often have multiple modalities or physics-based constraints, and the use of such scientific, multimodal data has been shown to improve disentanglement in fully unsupervised settings. Consequently, we introduce a causal representation learning algorithm (causalPIMA) that can use multimodal data and known physics to discover important features with causal relationships. Our innovative algorithm utilizes a new differentiable parametrization to learn a directed acyclic graph (DAG) together with a latent space of a variational autoencoder in an end-to-end differentiable framework via a single, tractable evidence lower bound loss function. We place a Gaussian mixture prior on the latent space and identify each of the mixtures with an outcome of the DAG nodes; this novel identification enables feature discovery with causal relationships. Tested against a synthetic and a scientific dataset, our results demonstrate the capability of learning an interpretable causal structure while simultaneously discovering key features in a fully unsupervised setting.
Conformal inference is a fundamental and versatile tool that provides distribution-free guarantees for many machine learning tasks. We consider the transductive setting, where decisions are made on a test sample of $m$ new points, giving rise to $m$ conformal $p$-values. {While classical results only concern their marginal distribution, we show that their joint distribution follows a P\'olya urn model, and establish a concentration inequality for their empirical distribution function.} The results hold for arbitrary exchangeable scores, including {\it adaptive} ones that can use the covariates of the test+calibration samples at training stage for increased accuracy. We demonstrate the usefulness of these theoretical results through uniform, in-probability guarantees for two machine learning tasks of current interest: interval prediction for transductive transfer learning and novelty detection based on two-class classification.
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