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Modern Artificial Intelligence (AI) systems, especially Deep Learning (DL) models, poses challenges in understanding their inner workings by AI researchers. eXplainable Artificial Intelligence (XAI) inspects internal mechanisms of AI models providing explanations about their decisions. While current XAI research predominantly concentrates on explaining AI systems, there is a growing interest in using XAI techniques to automatically improve the performance of AI systems themselves. This paper proposes a general framework for automatically improving the performance of pre-trained DL classifiers using XAI methods, avoiding the computational overhead associated with retraining complex models from scratch. In particular, we outline the possibility of two different learning strategies for implementing this architecture, which we will call auto-encoder-based and encoder-decoder-based, and discuss their key aspects.

Large-scale applications of Visual Place Recognition (VPR) require computationally efficient approaches. Further, a well-balanced combination of data-based and training-free approaches can decrease the required amount of training data and effort and can reduce the influence of distribution shifts between the training and application phases. This paper proposes a runtime and data-efficient hierarchical VPR pipeline that extends existing approaches and presents novel ideas. There are three main contributions: First, we propose Local Positional Graphs (LPG), a training-free and runtime-efficient approach to encode spatial context information of local image features. LPG can be combined with existing local feature detectors and descriptors and considerably improves the image-matching quality compared to existing techniques in our experiments. Second, we present Attentive Local SPED (ATLAS), an extension of our previous local features approach with an attention module that improves the feature quality while maintaining high data efficiency. The influence of the proposed modifications is evaluated in an extensive ablation study. Third, we present a hierarchical pipeline that exploits hyperdimensional computing to use the same local features as holistic HDC-descriptors for fast candidate selection and for candidate reranking. We combine all contributions in a runtime and data-efficient VPR pipeline that shows benefits over the state-of-the-art method Patch-NetVLAD on a large collection of standard place recognition datasets with 15$\%$ better performance in VPR accuracy, 54$\times$ faster feature comparison speed, and 55$\times$ less descriptor storage occupancy, making our method promising for real-world high-performance large-scale VPR in changing environments. Code will be made available with publication of this paper.

There are now many explainable AI methods for understanding the decisions of a machine learning model. Among these are those based on counterfactual reasoning, which involve simulating features changes and observing the impact on the prediction. This article proposes to view this simulation process as a source of creating a certain amount of knowledge that can be stored to be used, later, in different ways. This process is illustrated in the additive model and, more specifically, in the case of the naive Bayes classifier, whose interesting properties for this purpose are shown.

We study general coordinate-wise MCMC schemes (such as Metropolis-within-Gibbs samplers), which are commonly used to fit Bayesian non-conjugate hierarchical models. We relate their convergence properties to the ones of the corresponding (potentially not implementable) Gibbs sampler through the notion of conditional conductance. This allows us to study the performances of popular Metropolis-within-Gibbs schemes for non-conjugate hierarchical models, in high-dimensional regimes where both number of datapoints and parameters increase. Given random data-generating assumptions, we establish dimension-free convergence results, which are in close accordance with numerical evidences. Applications to Bayesian models for binary regression with unknown hyperparameters and discretely observed diffusions are also discussed. Motivated by such statistical applications, auxiliary results of independent interest on approximate conductances and perturbation of Markov operators are provided.

Randomized Controlled Trials (RCTs) may suffer from limited scope. In particular, samples may be unrepresentative: some RCTs over- or under- sample individuals with certain characteristics compared to the target population, for which one wants conclusions on treatment effectiveness. Re-weighting trial individuals to match the target population can improve the treatment effect estimation. In this work, we establish the exact expressions of the bias and variance of such reweighting procedures -- also called Inverse Propensity of Sampling Weighting (IPSW) -- in presence of categorical covariates for any sample size. Such results allow us to compare the theoretical performance of different versions of IPSW estimates. Besides, our results show how the performance (bias, variance, and quadratic risk) of IPSW estimates depends on the two sample sizes (RCT and target population). A by-product of our work is the proof of consistency of IPSW estimates. Results also reveal that IPSW performances are improved when the trial probability to be treated is estimated (rather than using its oracle counterpart). In addition, we study choice of variables: how including covariates that are not necessary for identifiability of the causal effect may impact the asymptotic variance. Including covariates that are shifted between the two samples but not treatment effect modifiers increases the variance while non-shifted but treatment effect modifiers do not. We illustrate all the takeaways in a didactic example, and on a semi-synthetic simulation inspired from critical care medicine.

In this paper, a class of high-order methods to numerically solve Functional Differential Equations with Piecewise Continuous Arguments (FDEPCAs) is discussed. The framework stems from the expansion of the vector field associated with the reference differential equation along the shifted and scaled Legendre polynomial orthonormal basis, working on a suitable extension of Hamiltonian Boundary Value Methods. Within the design of the methods, a proper generalization of the perturbation results coming from the field of ordinary differential equations is considered, with the aim of handling the case of FDEPCAs. The error analysis of the devised family of methods is performed, while a few numerical tests on Hamiltonian FDEPCAs are provided, to give evidence to the theoretical findings and show the effectiveness of the obtained resolution strategy.

Application of deep learning methods to physical simulations such as CFD (Computational Fluid Dynamics) for turbomachinery applications, have been so far of limited industrial relevance. This paper demonstrates the development and application of a deep learning framework for real-time predictions of the impact of manufacturing and build variations, such as tip clearance and surface roughness, on the flow field and aerodynamic performance of multi-stage axial compressors in gas turbines. The associated scatter in compressor efficiency is known to have a significant impact on the corresponding overall performance and emissions of the gas turbine, therefore posing a challenge of great industrial and environmental relevance. The proposed architecture is proven to achieve an accuracy comparable to that of the CFD benchmark, in real-time, for an industrially relevant application. The deployed model, is readily integrated within the manufacturing and build process of gas turbines, thus providing the opportunity to analytically assess the impact on performance and potentially reduce requirements for expensive physical tests.

The random batch method (RBM) proposed in [Jin et al., J. Comput. Phys., 400(2020), 108877] for large interacting particle systems is an efficient with linear complexity in particle numbers and highly scalable algorithm for $N$-particle interacting systems and their mean-field limits when $N$ is large. We consider in this work the quantitative error estimate of RBM toward its mean-field limit, the Fokker-Planck equation. Under mild assumptions, we obtain a uniform-in-time $O(\tau^2 + 1/N)$ bound on the scaled relative entropy between the joint law of the random batch particles and the tensorized law at the mean-field limit, where $\tau$ is the time step size and $N$ is the number of particles. Therefore, we improve the existing rate in discretization step size from $O(\sqrt{\tau})$ to $O(\tau)$ in terms of the Wasserstein distance.

Context. The adoption of Machine Learning (ML)--enabled systems is steadily increasing. Nevertheless, there is a shortage of ML-specific quality assurance approaches, possibly because of the limited knowledge of how quality-related concerns emerge and evolve in ML-enabled systems. Objective. We aim to investigate the emergence and evolution of specific types of quality-related concerns known as ML-specific code smells, i.e., sub-optimal implementation solutions applied on ML pipelines that may significantly decrease both the quality and maintainability of ML-enabled systems. More specifically, we present a plan to study ML-specific code smells by empirically analyzing (i) their prevalence in real ML-enabled systems, (ii) how they are introduced and removed, and (iii) their survivability. Method. We will conduct an exploratory study, mining a large dataset of ML-enabled systems and analyzing over 400k commits about 337 projects. We will track and inspect the introduction and evolution of ML smells through CodeSmile, a novel ML smell detector that we will build to enable our investigation and to detect ML-specific code smells.

We propose an operator learning approach to accelerate geometric Markov chain Monte Carlo (MCMC) for solving infinite-dimensional nonlinear Bayesian inverse problems. While geometric MCMC employs high-quality proposals that adapt to posterior local geometry, it requires computing local gradient and Hessian information of the log-likelihood, incurring a high cost when the parameter-to-observable (PtO) map is defined through expensive model simulations. We consider a delayed-acceptance geometric MCMC method driven by a neural operator surrogate of the PtO map, where the proposal is designed to exploit fast surrogate approximations of the log-likelihood and, simultaneously, its gradient and Hessian. To achieve a substantial speedup, the surrogate needs to be accurate in predicting both the observable and its parametric derivative (the derivative of the observable with respect to the parameter). Training such a surrogate via conventional operator learning using input--output samples often demands a prohibitively large number of model simulations. In this work, we present an extension of derivative-informed operator learning [O'Leary-Roseberry et al., J. Comput. Phys., 496 (2024)] using input--output--derivative training samples. Such a learning method leads to derivative-informed neural operator (DINO) surrogates that accurately predict the observable and its parametric derivative at a significantly lower training cost than the conventional method. Cost and error analysis for reduced basis DINO surrogates are provided. Numerical studies on PDE-constrained Bayesian inversion demonstrate that DINO-driven MCMC generates effective posterior samples 3--9 times faster than geometric MCMC and 60--97 times faster than prior geometry-based MCMC. Furthermore, the training cost of DINO surrogates breaks even after collecting merely 10--25 effective posterior samples compared to geometric MCMC.