We propose a new loss function for supervised and physics-informed training of neural networks and operators that incorporates a posteriori error estimate. More specifically, during the training stage, the neural network learns additional physical fields that lead to rigorous error majorants after a computationally cheap postprocessing stage. Theoretical results are based upon the theory of functional a posteriori error estimates, which allows for the systematic construction of such loss functions for a diverse class of practically relevant partial differential equations. From the numerical side, we demonstrate on a series of elliptic problems that for a variety of architectures and approaches (physics-informed neural networks, physics-informed neural operators, neural operators, and classical architectures in the regression and physics-informed settings), we can reach better or comparable accuracy and in addition to that cheaply recover high-quality upper bounds on the error after training.
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We formulate a uniform tail bound for empirical processes indexed by a class of functions, in terms of the individual deviations of the functions rather than the worst-case deviation in the considered class. The tail bound is established by introducing an initial "deflation" step to the standard generic chaining argument. The resulting tail bound is the sum of the complexity of the "deflated function class" in terms of a generalization of Talagrand's $\gamma$ functional, and the deviation of the function instance, both of which are formulated based on the natural seminorm induced by the corresponding Cram\'{e}r functions. We also provide certain approximations for the mentioned seminorm when the function class lies in a given (exponential type) Orlicz space, that can be used to make the complexity term and the deviation term more explicit.
We propose a material design method via gradient-based optimization on compositions, overcoming the limitations of traditional methods: exhaustive database searches and conditional generation models. It optimizes inputs via backpropagation, aligning the model's output closely with the target property and facilitating the discovery of unlisted materials and precise property determination. Our method is also capable of adaptive optimization under new conditions without retraining. Applying to exploring high-Tc superconductors, we identified potential compositions beyond existing databases and discovered new hydrogen superconductors via conditional optimization. This method is versatile and significantly advances material design by enabling efficient, extensive searches and adaptability to new constraints.
We integrate machine learning approaches with nonlinear time series analysis, specifically utilizing recurrence measures to classify various dynamical states emerging from time series. We implement three machine learning algorithms Logistic Regression, Random Forest, and Support Vector Machine for this study. The input features are derived from the recurrence quantification of nonlinear time series and characteristic measures of the corresponding recurrence networks. For training and testing we generate synthetic data from standard nonlinear dynamical systems and evaluate the efficiency and performance of the machine learning algorithms in classifying time series into periodic, chaotic, hyper-chaotic, or noisy categories. Additionally, we explore the significance of input features in the classification scheme and find that the features quantifying the density of recurrence points are the most relevant. Furthermore, we illustrate how the trained algorithms can successfully predict the dynamical states of two variable stars, SX Her and AC Her from the data of their light curves.
Intelligent tutoring systems optimize the selection and timing of learning materials to enhance understanding and long-term retention. This requires estimates of both the learner's progress (''knowledge tracing''; KT), and the prerequisite structure of the learning domain (''knowledge mapping''). While recent deep learning models achieve high KT accuracy, they do so at the expense of the interpretability of psychologically-inspired models. In this work, we present a solution to this trade-off. PSI-KT is a hierarchical generative approach that explicitly models how both individual cognitive traits and the prerequisite structure of knowledge influence learning dynamics, thus achieving interpretability by design. Moreover, by using scalable Bayesian inference, PSI-KT targets the real-world need for efficient personalization even with a growing body of learners and learning histories. Evaluated on three datasets from online learning platforms, PSI-KT achieves superior multi-step predictive accuracy and scalable inference in continual-learning settings, all while providing interpretable representations of learner-specific traits and the prerequisite structure of knowledge that causally supports learning. In sum, predictive, scalable and interpretable knowledge tracing with solid knowledge mapping lays a key foundation for effective personalized learning to make education accessible to a broad, global audience.
We consider a geometric programming problem consisting in minimizing a function given by the supremum of finitely many log-Laplace transforms of discrete nonnegative measures on a Euclidean space. Under a coerciveness assumption, we show that a $\varepsilon$-minimizer can be computed in a time that is polynomial in the input size and in $|\log\varepsilon|$. This is obtained by establishing bit-size estimates on approximate minimizers and by applying the ellipsoid method. We also derive polynomial iteration complexity bounds for the interior point method applied to the same class of problems. We deduce that the spectral radius of a partially symmetric, weakly irreducible nonnegative tensor can be approximated within $\varepsilon$ error in poly-time. For strongly irreducible tensors, we also show that the logarithm of the positive eigenvector is poly-time computable. Our results also yield that the the maximum of a nonnegative homogeneous $d$-form in the unit ball with respect to $d$-H\"older norm can be approximated in poly-time. In particular, the spectral radius of uniform weighted hypergraphs and some known upper bounds for the clique number of uniform hypergraphs are poly-time computable.
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 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.
In supervised learning, including regression and classification, conformal methods provide prediction sets for the outcome/label with finite sample coverage for any machine learning predictors. We consider here the case where such prediction sets come after a selection process. The selection process requires that the selected prediction sets be `informative' in a well defined sense. We consider both the classification and regression settings where the analyst may consider as informative only the sample with prediction label sets or prediction intervals small enough, excluding null values, or obeying other appropriate `monotone' constraints. While this covers many settings of possible interest in various applications, we develop a unified framework for building such informative conformal prediction sets while controlling the false coverage rate (FCR) on the selected sample. While conformal prediction sets after selection have been the focus of much recent literature in the field, the new introduced procedures, called InfoSP and InfoSCOP, are to our knowledge the first ones providing FCR control for informative prediction sets. We show the usefulness of our resulting procedures on real and simulated data.
The ability to learn and compose functions is foundational to efficient learning and reasoning in humans, enabling flexible generalizations such as creating new dishes from known cooking processes. Beyond sequential chaining of functions, existing linguistics literature indicates that humans can grasp more complex compositions with interacting functions, where output production depends on context changes induced by different function orderings. Extending the investigation into the visual domain, we developed a function learning paradigm to explore the capacity of humans and neural network models in learning and reasoning with compositional functions under varied interaction conditions. Following brief training on individual functions, human participants were assessed on composing two learned functions, in ways covering four main interaction types, including instances in which the application of the first function creates or removes the context for applying the second function. Our findings indicate that humans can make zero-shot generalizations on novel visual function compositions across interaction conditions, demonstrating sensitivity to contextual changes. A comparison with a neural network model on the same task reveals that, through the meta-learning for compositionality (MLC) approach, a standard sequence-to-sequence Transformer can mimic human generalization patterns in composing functions.
The use of discretized variables in the development of prediction models is a common practice, in part because the decision-making process is more natural when it is based on rules created from segmented models. Although this practice is perhaps more common in medicine, it is extensible to any area of knowledge where a predictive model helps in decision-making. Therefore, providing researchers with a useful and valid categorization method could be a relevant issue when developing prediction models. In this paper, we propose a new general methodology that can be applied to categorize a predictor variable in any regression model where the response variable belongs to the exponential family distribution. Furthermore, it can be applied in any multivariate context, allowing to categorize more than one continuous covariate simultaneously. In addition, a computationally very efficient method is proposed to obtain the optimal number of categories, based on a pseudo-BIC proposal. Several simulation studies have been conducted in which the efficiency of the method with respect to both the location and the number of estimated cut-off points is shown. Finally, the categorization proposal has been applied to a real data set of 543 patients with chronic obstructive pulmonary disease from Galdakao Hospital's five outpatient respiratory clinics, who were followed up for 10 years. We applied the proposed methodology to jointly categorize the continuous variables six-minute walking test and forced expiratory volume in one second in a multiple Poisson generalized additive model for the response variable rate of the number of hospital admissions by years of follow-up. The location and number of cut-off points obtained were clinically validated as being in line with the categorizations used in the literature.
Artificial neural networks thrive in solving the classification problem for a particular rigid task, acquiring knowledge through generalized learning behaviour from a distinct training phase. The resulting network resembles a static entity of knowledge, with endeavours to extend this knowledge without targeting the original task resulting in a catastrophic forgetting. Continual learning shifts this paradigm towards networks that can continually accumulate knowledge over different tasks without the need to retrain from scratch. We focus on task incremental classification, where tasks arrive sequentially and are delineated by clear boundaries. Our main contributions concern 1) a taxonomy and extensive overview of the state-of-the-art, 2) a novel framework to continually determine the stability-plasticity trade-off of the continual learner, 3) a comprehensive experimental comparison of 11 state-of-the-art continual learning methods and 4 baselines. We empirically scrutinize method strengths and weaknesses on three benchmarks, considering Tiny Imagenet and large-scale unbalanced iNaturalist and a sequence of recognition datasets. We study the influence of model capacity, weight decay and dropout regularization, and the order in which the tasks are presented, and qualitatively compare methods in terms of required memory, computation time, and storage.
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