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.

Fast and Accurate Importance Weighting for Correcting Sample Bias

Bias in datasets can be very detrimental for appropriate statistical estimation. In response to this problem, importance weighting methods have been developed to match any biased distribution to its corresponding target unbiased distribution. The seminal Kernel Mean Matching (KMM) method is, nowadays, still considered as state of the art in this research field. However, one of the main drawbacks of this method is the computational burden for large datasets. Building on previous works by Huang et al. (2007) and de Mathelin et al. (2021), we derive a novel importance weighting algorithm which scales to large datasets by using a neural network to predict the instance weights. We show, on multiple public datasets, under various sample biases, that our proposed approach drastically reduces the computational time on large dataset while maintaining similar sample bias correction performance compared to other importance weighting methods. The proposed approach appears to be the only one able to give relevant reweighting in a reasonable time for large dataset with up to two million data.

Physics-informed neural networks for non-Newtonian fluid thermo-mechanical problems: an application to rubber calendering process

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. However, the assessment of PINNs in industrial applications involving coupling between mechanical and thermal fields is still an active research topic. In this work, we present an application of PINNs to a non-Newtonian fluid thermo-mechanical problem which is often considered in the rubber calendering process. We demonstrate the effectiveness of PINNs when dealing with inverse and ill-posed problems, which are impractical to be solved by classical numerical discretization methods. We study the impact of the placement of the sensors and the distribution of unsupervised points on the performance of PINNs in a problem of inferring hidden physical fields from some partial data. We also investigate the capability of PINNs to identify unknown physical parameters from the measurements captured by sensors. The effect of noisy measurements is also considered throughout this work. The results of this paper demonstrate that in the problem of identification, PINNs can successfully estimate the unknown parameters using only the measurements on the sensors. In ill-posed problems where boundary conditions are not completely defined, even though the placement of the sensors and the distribution of unsupervised points have a great impact on PINNs performance, we show that the algorithm is able to infer the hidden physics from local measurements.

A Binded VAE for Inorganic Material Generation

Designing new industrial materials with desired properties can be very expensive and time consuming. The main difficulty is to generate compounds that correspond to realistic materials. Indeed, the description of compounds as vectors of components' proportions is characterized by discrete features and a severe sparsity. Furthermore, traditional generative model validation processes as visual verification, FID and Inception scores are tailored for images and cannot then be used as such in this context. To tackle these issues, we develop an original Binded-VAE model dedicated to the generation of discrete datasets with high sparsity. We validate the model with novel metrics adapted to the problem of compounds generation. We show on a real issue of rubber compound design that the proposed approach outperforms the standard generative models which opens new perspectives for material design optimization.

ADAPT : Awesome Domain Adaptation Python Toolbox

ADAPT is an open-source python library providing the implementation of several domain adaptation methods. The library is suited for scikit-learn estimator object (object which implement fit and predict methods) and tensorflow models. Most of the implemented methods are developed in an estimator agnostic fashion, offering various possibilities adapted to multiple usage. The library offers three modules corresponding to the three principal strategies of domain adaptation: (i) feature-based containing methods performing feature transformation; (ii) instance-based with the implementation of reweighting techniques and (iii) parameter-based proposing methods to adapt pre-trained models to novel observations. A full documentation is proposed online https://adapt-python.github.io/adapt/ with gallery of examples. Besides, the library presents an high test coverage.