High-dimensional spectral data -- routinely generated in dairy production -- are used to predict a range of traits in milk products. Partial least squares regression (PLSR) is ubiquitously used for these prediction tasks. However PLSR is not typically viewed as arising from statistical inference of a probabilistic model, and parameter uncertainty is rarely quantified. Additionally, PLSR does not easily lend itself to model-based modifications, coherent prediction intervals are not readily available, and the process of choosing the latent-space dimension, $\mathtt{Q}$, can be subjective and sensitive to data size. We introduce a Bayesian latent-variable model, emulating the desirable properties of PLSR while accounting for parameter uncertainty. The need to choose $\mathtt{Q}$ is eschewed through a nonparametric shrinkage prior. The flexibility of the proposed Bayesian partial least squares regression (BPLSR) framework is exemplified by considering sparsity modifications and allowing for multivariate response prediction. The BPLSR framework is used in two motivating settings: 1) trait prediction from mid-infrared spectral analyses of milk samples, and 2) milk pH prediction from surface-enhanced Raman spectral data. The prediction performance of BPLSR at least matches that of PLSR. Additionally, the provision of correctly calibrated prediction intervals objectively provides richer, more informative inference for stakeholders in dairy production.
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We present a new approach to understanding the relationship between loss curvature and input-output model behaviour in deep learning. Specifically, we use existing empirical analyses of the spectrum of deep network loss Hessians to ground an ansatz tying together the loss Hessian and the input-output Jacobian of a deep neural network over training samples throughout training. We then prove a series of theoretical results which quantify the degree to which the input-output Jacobian of a model approximates its Lipschitz norm over a data distribution, and deduce a novel generalisation bound in terms of the empirical Jacobian. We use our ansatz, together with our theoretical results, to give a new account of the recently observed progressive sharpening phenomenon, as well as the generalisation properties of flat minima. Experimental evidence is provided to validate our claims.
We provide a new sequent calculus that enjoys syntactic cut-elimination and strongly terminating backward proof search for the intuitionistic Strong L\"ob logic $\sf{iSL}$, an intuitionistic modal logic with a provability interpretation. A novel measure on sequents is used to prove both the termination of the naive backward proof search strategy, and the admissibility of cut in a syntactic and direct way, leading to a straightforward cut-elimination procedure. All proofs have been formalised in the interactive theorem prover Coq.
Deep neural networks have shown remarkable performance when trained on independent and identically distributed data from a fixed set of classes. However, in real-world scenarios, it can be desirable to train models on a continuous stream of data where multiple classification tasks are presented sequentially. This scenario, known as Continual Learning (CL) poses challenges to standard learning algorithms which struggle to maintain knowledge of old tasks while learning new ones. This stability-plasticity dilemma remains central to CL and multiple metrics have been proposed to adequately measure stability and plasticity separately. However, none considers the increasing difficulty of the classification task, which inherently results in performance loss for any model. In that sense, we analyze some limitations of current metrics and identify the presence of setup-induced forgetting. Therefore, we propose new metrics that account for the task's increasing difficulty. Through experiments on benchmark datasets, we demonstrate that our proposed metrics can provide new insights into the stability-plasticity trade-off achieved by models in the continual learning environment.
The proximal Galerkin finite element method is a high-order, low iteration complexity, nonlinear numerical method that preserves the geometric and algebraic structure of bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free boundary problems, enforce discrete maximum principles, and develop scalable, mesh-independent algorithms for optimal design. The paper leads to a derivation of the latent variable proximal point (LVPP) algorithm: an unconditionally stable alternative to the interior point method. LVPP is an infinite-dimensional optimization algorithm that may be viewed as having an adaptive barrier function that is updated with a new informative prior at each (outer loop) optimization iteration. One of the main benefits of this algorithm is witnessed when analyzing the classical obstacle problem. Therein, we find that the original variational inequality can be replaced by a sequence of semilinear partial differential equations (PDEs) that are readily discretized and solved with, e.g., high-order finite elements. Throughout this work, we arrive at several unexpected contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and certain infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field density-based topology optimization. The complete latent variable proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis.
We introduce new control-volume finite-element discretization schemes suitable for solving the Stokes problem. Within a common framework, we present different approaches for constructing such schemes. The first and most established strategy employs a non-overlapping partitioning into control volumes. The second represents a new idea by splitting into two sets of control volumes, the first set yielding a partition of the domain and the second containing the remaining overlapping control volumes required for stability. The third represents a hybrid approach where finite volumes are combined with finite elements based on a hierarchical splitting of the ansatz space. All approaches are based on typical finite element function spaces but yield locally mass and momentum conservative discretization schemes that can be interpreted as finite volume schemes. We apply all strategies to the inf-sub stable MINI finite-element pair. Various test cases, including convergence tests and the numerical observation of the boundedness of the number of preconditioned Krylov solver iterations, as well as more complex scenarios of flow around obstacles or through a three-dimensional vessel bifurcation, demonstrate the stability and robustness of the schemes.
For multivariate data with noise variables, tandem clustering is a well-known technique that aims to improve cluster identification by first reducing the dimension. However, the usual approach using principal component analysis (PCA) has been criticized for focusing only on inertia so that the first components do not necessarily retain the structure of interest for clustering. To overcome this drawback, a new tandem clustering approach based on invariant coordinate selection (ICS) is proposed. By jointly diagonalizing two scatter matrices, ICS is designed to find structure in the data while returning affine invariant components. Some theoretical results have already been derived and guarantee that under some elliptical mixture models, the group structure can be highlighted on a subset of the first and/or last components. Nevertheless, ICS has received little attention in a clustering context. Two challenges are the choice of the pair of scatter matrices and the selection of the components to retain. For clustering purposes, it is demonstrated that the best scatter pairs consist of one scatter matrix that captures the within-cluster structure and another that captures the global structure. For the former, local shape or pairwise scatters are of great interest, as is the minimum covariance determinant (MCD) estimator based on a carefully selected subset size that is smaller than usual. The performance of ICS as a dimension reduction method is evaluated in terms of preserving the cluster structure present in data. In an extensive simulation study and in empirical applications with benchmark data sets, different combinations of scatter matrices as well as component selection criteria are compared in situations with and without outliers. Overall, the new approach of tandem clustering with ICS shows promising results and clearly outperforms the approach with PCA.
This paper presents the error analysis of numerical methods on graded meshes for stochastic Volterra equations with weakly singular kernels. We first prove a novel regularity estimate for the exact solution via analyzing the associated convolution structure. This reveals that the exact solution exhibits an initial singularity in the sense that its H\"older continuous exponent on any neighborhood of $t=0$ is lower than that on every compact subset of $(0,T]$. Motivated by the initial singularity, we then construct the Euler--Maruyama method, fast Euler--Maruyama method, and Milstein method based on graded meshes. By establishing their pointwise-in-time error estimates, we give the grading exponents of meshes to attain the optimal uniform-in-time convergence orders, where the convergence orders improve those of the uniform mesh case. Numerical experiments are finally reported to confirm the sharpness of theoretical findings.
Model order reduction provides low-complexity high-fidelity surrogate models that allow rapid and accurate solutions of parametric differential equations. The development of reduced order models for parametric nonlinear Hamiltonian systems is still challenged by several factors: (i) the geometric structure encoding the physical properties of the dynamics; (ii) the slowly decaying Kolmogorov $n$-width of conservative dynamics; (iii) the gradient structure of the nonlinear flow velocity; (iv) high variations in the numerical rank of the state as a function of time and parameters. We propose to address these aspects via a structure-preserving adaptive approach that combines symplectic dynamical low-rank approximation with adaptive gradient-preserving hyper-reduction and parameters sampling. Additionally, we propose to vary in time the dimensions of both the reduced basis space and the hyper-reduction space by monitoring the quality of the reduced solution via an error indicator related to the projection error of the Hamiltonian vector field. The resulting adaptive hyper-reduced models preserve the geometric structure of the Hamiltonian flow, do not rely on prior information on the dynamics, and can be solved at a cost that is linear in the dimension of the full order model and linear in the number of test parameters. Numerical experiments demonstrate the improved performances of the resulting fully adaptive models compared to the original and reduced order models.
Non-autoregressive approaches aim to improve the inference speed of translation models, particularly those that generate output in a one-pass forward manner. However, these approaches often suffer from a significant drop in translation quality compared to autoregressive models. This paper introduces a series of innovative techniques to enhance the translation quality of Non-Autoregressive Translation (NAT) models while maintaining a substantial acceleration in inference speed. We propose fine-tuning Pretrained Multilingual Language Models (PMLMs) with the CTC loss to train NAT models effectively. Furthermore, we adopt the MASK insertion scheme for up-sampling instead of token duplication, and we present an embedding distillation method to further enhance performance. In our experiments, our model outperforms the baseline autoregressive model (Transformer \textit{base}) on multiple datasets, including WMT'14 DE$\leftrightarrow$EN, WMT'16 RO$\leftrightarrow$EN, and IWSLT'14 DE$\leftrightarrow$EN. Notably, our model achieves better performance than the baseline autoregressive model on the IWSLT'14 En$\leftrightarrow$De and WMT'16 En$\leftrightarrow$Ro datasets, even without using distillation data during training. It is worth highlighting that on the IWSLT'14 DE$\rightarrow$EN dataset, our model achieves an impressive BLEU score of 39.59, setting a new state-of-the-art performance. Additionally, our model exhibits a remarkable speed improvement of 16.35 times compared to the autoregressive model.
Explaining artificial intelligence (AI) predictions is increasingly important and even imperative in many high-stakes applications where humans are the ultimate decision-makers. In this work, we propose two novel architectures of self-interpretable image classifiers that first explain, and then predict (as opposed to post-hoc explanations) by harnessing the visual correspondences between a query image and exemplars. Our models consistently improve (by 1 to 4 points) on out-of-distribution (OOD) datasets while performing marginally worse (by 1 to 2 points) on in-distribution tests than ResNet-50 and a $k$-nearest neighbor classifier (kNN). Via a large-scale, human study on ImageNet and CUB, our correspondence-based explanations are found to be more useful to users than kNN explanations. Our explanations help users more accurately reject AI's wrong decisions than all other tested methods. Interestingly, for the first time, we show that it is possible to achieve complementary human-AI team accuracy (i.e., that is higher than either AI-alone or human-alone), in ImageNet and CUB image classification tasks.
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