OneBatchPAM: A Fast and Frugal K-Medoids Algorithm

This paper proposes a novel k-medoids approximation algorithm to handle large-scale datasets with reasonable computational time and memory complexity. We develop a local-search algorithm that iteratively improves the medoid selection based on the estimation of the k-medoids objective. A single batch of size m << n provides the estimation, which reduces the required memory size and the number of pairwise dissimilarities computations to O(mn), instead of O(n^2) compared to most k-medoids baselines. We obtain theoretical results highlighting that a batch of size m = O(log(n)) is sufficient to guarantee, with strong probability, the same performance as the original local-search algorithm. Multiple experiments conducted on real datasets of various sizes and dimensions show that our algorithm provides similar performances as state-of-the-art methods such as FasterPAM and BanditPAM++ with a drastically reduced running time.

BN-SCAFFOLD: controlling the drift of Batch Normalization statistics in Federated Learning

Federated Learning (FL) is gaining traction as a learning paradigm for training Machine Learning (ML) models in a decentralized way. Batch Normalization (BN) is ubiquitous in Deep Neural Networks (DNN), as it improves convergence and generalization. However, BN has been reported to hinder performance of DNNs in heterogeneous FL. Recently, the FedTAN algorithm has been proposed to mitigate the effect of heterogeneity on BN, by aggregating BN statistics and gradients from all the clients. However, it has a high communication cost, that increases linearly with the depth of the DNN. SCAFFOLD is a variance reduction algorithm, that estimates and corrects the client drift in a communication-efficient manner. Despite its promising results in heterogeneous FL settings, it has been reported to underperform for models with BN. In this work, we seek to revive SCAFFOLD, and more generally variance reduction, as an efficient way of training DNN with BN in heterogeneous FL. We introduce a unified theoretical framework for analyzing the convergence of variance reduction algorithms in the BN-DNN setting, inspired of by the work of Wang et al. 2023, and show that SCAFFOLD is unable to remove the bias introduced by BN. We thus propose the BN-SCAFFOLD algorithm, which extends the client drift correction of SCAFFOLD to BN statistics. We prove convergence using the aforementioned framework and validate the theoretical results with experiments on MNIST and CIFAR-10. BN-SCAFFOLD equals the performance of FedTAN, without its high communication cost, outperforming Federated Averaging (FedAvg), SCAFFOLD, and other FL algorithms designed to mitigate BN heterogeneity.

A Markov Random Field Multi-Modal Variational AutoEncoder

Recent advancements in multimodal Variational AutoEncoders (VAEs) have highlighted their potential for modeling complex data from multiple modalities. However, many existing approaches use relatively straightforward aggregating schemes that may not fully capture the complex dynamics present between different modalities. This work introduces a novel multimodal VAE that incorporates a Markov Random Field (MRF) into both the prior and posterior distributions. This integration aims to capture complex intermodal interactions more effectively. Unlike previous models, our approach is specifically designed to model and leverage the intricacies of these relationships, enabling a more faithful representation of multimodal data. Our experiments demonstrate that our model performs competitively on the standard PolyMNIST dataset and shows superior performance in managing complex intermodal dependencies in a specially designed synthetic dataset, intended to test intricate relationships.

Geometry-aware framework for deep energy method: an application to structural mechanics with hyperelastic materials

Physics-Informed Neural Networks (PINNs) have gained considerable interest in diverse engineering domains thanks to their capacity to integrate physical laws into deep learning models. Recently, geometry-aware PINN-based approaches that employ the strong form of underlying physical system equations have been developed with the aim of integrating geometric information into PINNs. Despite ongoing research, the assessment of PINNs in problems with various geometries remains an active area of investigation. In this work, we introduce a novel physics-informed framework named the Geometry-Aware Deep Energy Method (GADEM) for solving structural mechanics problems on different geometries. As the weak form of the physical system equation (or the energy-based approach) has demonstrated clear advantages compared to the strong form for solving solid mechanics problems, GADEM employs the weak form and aims to infer the solution on multiple shapes of geometries. Integrating a geometry-aware framework into an energy-based method results in an effective physics-informed deep learning model in terms of accuracy and computational cost. Different ways to represent the geometric information and to encode the geometric latent vectors are investigated in this work. We introduce a loss function of GADEM which is minimized based on the potential energy of all considered geometries. An adaptive learning method is also employed for the sampling of collocation points to enhance the performance of GADEM. We present some applications of GADEM to solve solid mechanics problems, including a loading simulation of a toy tire involving contact mechanics and large deformation hyperelasticity. The numerical results of this work demonstrate the remarkable capability of GADEM to infer the solution on various and new shapes of geometries using only one trained model.

Conformal Approach To Gaussian Process Surrogate Evaluation With Coverage Guarantees

Gaussian processes (GPs) are a Bayesian machine learning approach widely used to construct surrogate models for the uncertainty quantification of computer simulation codes in industrial applications. It provides both a mean predictor and an estimate of the posterior prediction variance, the latter being used to produce Bayesian credibility intervals. Interpreting these intervals relies on the Gaussianity of the simulation model as well as the well-specification of the priors which are not always appropriate. We propose to address this issue with the help of conformal prediction. In the present work, a method for building adaptive cross-conformal prediction intervals is proposed by weighting the non-conformity score with the posterior standard deviation of the GP. The resulting conformal prediction intervals exhibit a level of adaptivity akin to Bayesian credibility sets and display a significant correlation with the surrogate model local approximation error, while being free from the underlying model assumptions and having frequentist coverage guarantees. These estimators can thus be used for evaluating the quality of a GP surrogate model and can assist a decision-maker in the choice of the best prior for the specific application of the GP. The performance of the method is illustrated through a panel of numerical examples based on various reference databases. Moreover, the potential applicability of the method is demonstrated in the context of surrogate modeling of an expensive-to-evaluate simulator of the clogging phenomenon in steam generators of nuclear reactors.

Maximum Weight Entropy

This paper deals with uncertainty quantification and out-of-distribution detection in deep learning using Bayesian and ensemble methods. It proposes a practical solution to the lack of prediction diversity observed recently for standard approaches when used out-of-distribution (Ovadia et al., 2019; Liu et al., 2021). Considering that this issue is mainly related to a lack of weight diversity, we claim that standard methods sample in "over-restricted" regions of the weight space due to the use of "over-regularization" processes, such as weight decay and zero-mean centered Gaussian priors. We propose to solve the problem by adopting the maximum entropy principle for the weight distribution, with the underlying idea to maximize the weight diversity. Under this paradigm, the epistemic uncertainty is described by the weight distribution of maximal entropy that produces neural networks "consistent" with the training observations. Considering stochastic neural networks, a practical optimization is derived to build such a distribution, defined as a trade-off between the average empirical risk and the weight distribution entropy. We develop a novel weight parameterization for the stochastic model, based on the singular value decomposition of the neural network's hidden representations, which enables a large increase of the weight entropy for a small empirical risk penalization. We provide both theoretical and numerical results to assess the efficiency of the approach. In particular, the proposed algorithm appears in the top three best methods in all configurations of an extensive out-of-distribution detection benchmark including more than thirty competitors.

A Meta-Generation framework for Industrial System Generation

Generative design is an increasingly important tool in the industrial world. It allows the designers and engineers to easily explore vast ranges of design options, providing a cheaper and faster alternative to the trial and failure approaches. Thanks to the flexibility they offer, Deep Generative Models are gaining popularity amongst Generative Design technologies. However, developing and evaluating these models can be challenging. The field lacks accessible benchmarks, in order to evaluate and compare objectively different Deep Generative Models architectures. Moreover, vanilla Deep Generative Models appear to be unable to accurately generate multi-components industrial systems that are controlled by latent design constraints. To address these challenges, we propose an industry-inspired use case that incorporates actual industrial system characteristics. This use case can be quickly generated and used as a benchmark. We propose a Meta-VAE capable of producing multi-component industrial systems and showcase its application on the proposed use case.

Deep Anti-Regularized Ensembles provide reliable out-of-distribution uncertainty quantification

We consider the problem of uncertainty quantification in high dimensional regression and classification for which deep ensemble have proven to be promising methods. Recent observations have shown that deep ensemble often return overconfident estimates outside the training domain, which is a major limitation because shifted distributions are often encountered in real-life scenarios. The principal challenge for this problem is to solve the trade-off between increasing the diversity of the ensemble outputs and making accurate in-distribution predictions. In this work, we show that an ensemble of networks with large weights fitting the training data are likely to meet these two objectives. We derive a simple and practical approach to produce such ensembles, based on an original anti-regularization term penalizing small weights and a control process of the weight increase which maintains the in-distribution loss under an acceptable threshold. The developed approach does not require any out-of-distribution training data neither any trade-off hyper-parameter calibration. We derive a theoretical framework for this approach and show that the proposed optimization can be seen as a "water-filling" problem. Several experiments in both regression and classification settings highlight that Deep Anti-Regularized Ensembles (DARE) significantly improve uncertainty quantification outside the training domain in comparison to recent deep ensembles and out-of-distribution detection methods. All the conducted experiments are reproducible and the source code is available at \url{https://github.com/antoinedemathelin/DARE}.

Fixed-budget online adaptive mesh learning for physics-informed neural networks. Towards parameterized problem inference

Physics-Informed Neural Networks (PINNs) have gained much attention in various fields of engineering thanks to their capability of incorporating physical laws into the models. PINNs integrate the physical constraints by minimizing the partial differential equations (PDEs) residuals on a set of collocation points. The distribution of these collocation points appears to have a huge impact on the performance of PINNs and the assessment of the sampling methods for these points is still an active topic. In this paper, we propose a Fixed-Budget Online Adaptive Mesh Learning (FBOAML) method, which decomposes the domain into sub-domains, for training collocation points based on local maxima and local minima of the PDEs residuals. The stopping criterion is based on a data set of reference, which leads to an adaptive number of iterations for each specific problem. The effectiveness of FBOAML is demonstrated in the context of non-parameterized and parameterized problems. The impact of the hyper-parameters in FBOAML is investigated in this work. The comparison with other adaptive sampling methods is also illustrated. The numerical results demonstrate important gains in terms of accuracy of PINNs with FBOAML over the classical PINNs with non-adaptive collocation points. We also apply FBOAML in a complex industrial application involving coupling between mechanical and thermal fields. We show that FBOAML is able to identify the high-gradient location and even give better prediction for some physical fields than the classical PINNs with collocation points taken on a pre-adapted finite element mesh.

To tree or not to tree? Assessing the impact of smoothing the decision boundaries

When analyzing a dataset, it can be useful to assess how smooth the decision boundaries need to be for a model to better fit the data. This paper addresses this question by proposing the quantification of how much should the 'rigid' decision boundaries, produced by an algorithm that naturally finds such solutions, be relaxed to obtain a performance improvement. The approach we propose starts with the rigid decision boundaries of a seed Decision Tree (seed DT), which is used to initialize a Neural DT (NDT). The initial boundaries are challenged by relaxing them progressively through training the NDT. During this process, we measure the NDT's performance and decision agreement to its seed DT. We show how these two measures can help the user in figuring out how expressive his model should be, before exploring it further via model selection. The validity of our approach is demonstrated with experiments on simulated and benchmark datasets.