Florence d'Alché-Buc

Dimitri Bouche, Rémi Flamary, Florence d'Alché-Buc et al.

We study short-term prediction of wind speed and wind power (every 10 minutes up to 4 hours ahead). Accurate forecasts for these quantities are crucial to mitigate the negative effects of wind farms' intermittent production on energy systems and markets. We use machine learning to combine outputs from numerical weather prediction models with local observations. The former provide valuable information on higher scales dynamics while the latter gives the model fresher and location-specific data. So as to make the results usable for practitioners, we focus on well-known methods which can handle a high volume of data. We study first variable selection using both a linear technique and a nonlinear one. Then we exploit these results to forecast wind speed and wind power still with an emphasis on linear models versus nonlinear ones. For the wind power prediction, we also compare the indirect approach (wind speed predictions passed through a power curve) and the indirect one (directly predict wind power).

Luc Brogat-Motte, Alessandro Rudi, Céline Brouard et al.

We propose and analyse a reduced-rank method for solving least-squares regression problems with infinite dimensional output. We derive learning bounds for our method, and study under which setting statistical performance is improved in comparison to full-rank method. Our analysis extends the interest of reduced-rank regression beyond the standard low-rank setting to more general output regularity assumptions. We illustrate our theoretical insights on synthetic least-squares problems. Then, we propose a surrogate structured prediction method derived from this reduced-rank method. We assess its benefits on three different problems: image reconstruction, multi-label classification, and metabolite identification.

Auguste de Lambilly, Vladimir Baturin, David Portehault et al.

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data distributions and proposing novel, realistic samples. However, current generative AI models still struggle to produce diverse, original, and reliable structures of experimentally achievable materials suitable for high-stakes applications. In this work, we propose a generative machine learning framework based on diffusion models with adaptive constraint guidance, which enables the incorporation of user-defined physical and chemical constraints during the generation process. This approach is designed to be practical and interpretable for human experts, allowing transparent decision-making and expert-driven exploration. To ensure the robustness and validity of the generated candidates, we introduce a multi-step validation pipeline that combines graph neural network estimators trained to achieve DFT-level accuracy and convex hull analysis for assessing thermodynamic stability. Our approach has been tested and validated on several classical examples of inorganic families of compounds, as case studies. As a consequence, these preliminary results demonstrate our framework's ability to generate thermodynamically plausible crystal structures that satisfy targeted geometric constraints across diverse inorganic chemical systems.

Alex Lambert, Dimitri Bouche, Zoltan Szabo et al.

The focus of the paper is functional output regression (FOR) with convoluted losses. While most existing work consider the square loss setting, we leverage extensions of the Huber and the $ε$-insensitive loss (induced by infimal convolution) and propose a flexible framework capable of handling various forms of outliers and sparsity in the FOR family. We derive computationally tractable algorithms relying on duality to tackle the resulting tasks in the context of vector-valued reproducing kernel Hilbert spaces. The efficiency of the approach is demonstrated and contrasted with the classical squared loss setting on both synthetic and real-world benchmarks.

Quentin Bouniot, Pavlo Mozharovskyi, Florence d'Alché-Buc

Among all data augmentation techniques proposed so far, linear interpolation of training samples, also called Mixup, has found to be effective for a large panel of applications. Along with improved predictive performance, Mixup is also a good technique for improving calibration. However, mixing data carelessly can lead to manifold mismatch, i.e., synthetic data lying outside original class manifolds, which can deteriorate calibration. In this work, we show that the likelihood of assigning a wrong label with mixup increases with the distance between data to mix. To this end, we propose to dynamically change the underlying distributions of interpolation coefficients depending on the similarity between samples to mix, and define a flexible framework to do so without losing in diversity. We provide extensive experiments for classification and regression tasks, showing that our proposed method improves predictive performance and calibration of models, while being much more efficient.

Jayneel Parekh, Quentin Bouniot, Pavlo Mozharovskyi et al.

Developing inherently interpretable models for prediction has gained prominence in recent years. A subclass of these models, wherein the interpretable network relies on learning high-level concepts, are valued because of closeness of concept representations to human communication. However, the visualization and understanding of the learnt unsupervised dictionary of concepts encounters major limitations, especially for large-scale images. We propose here a novel method that relies on mapping the concept features to the latent space of a pretrained generative model. The use of a generative model enables high quality visualization, and lays out an intuitive and interactive procedure for better interpretation of the learnt concepts by imputing concept activations and visualizing generated modifications. Furthermore, leveraging pretrained generative models has the additional advantage of making the training of the system more efficient. We quantitatively ascertain the efficacy of our method in terms of accuracy of the interpretable prediction network, fidelity of reconstruction, as well as faithfulness and consistency of learnt concepts. The experiments are conducted on multiple image recognition benchmarks for large-scale images. Project page available at https://jayneelparekh.github.io/VisCoIN_project_page/

Tamim El Ahmad, Pierre Laforgue, Florence d'Alché-Buc

Kernel methods are learning algorithms that enjoy solid theoretical foundations while suffering from important computational limitations. Sketching, which consists in looking for solutions among a subspace of reduced dimension, is a well studied approach to alleviate these computational burdens. However, statistically-accurate sketches, such as the Gaussian one, usually contain few null entries, such that their application to kernel methods and their non-sparse Gram matrices remains slow in practice. In this paper, we show that sparsified Gaussian (and Rademacher) sketches still produce theoretically-valid approximations while allowing for important time and space savings thanks to an efficient \emph{decomposition trick}. To support our method, we derive excess risk bounds for both single and multiple output kernel problems, with generic Lipschitz losses, hereby providing new guarantees for a wide range of applications, from robust regression to multiple quantile regression. Our theoretical results are complemented with experiments showing the empirical superiority of our approach over SOTA sketching methods.

Tamim El Ahmad, Luc Brogat-Motte, Pierre Laforgue et al.

Leveraging the kernel trick in both the input and output spaces, surrogate kernel methods are a flexible and theoretically grounded solution to structured output prediction. If they provide state-of-the-art performance on complex data sets of moderate size (e.g., in chemoinformatics), these approaches however fail to scale. We propose to equip surrogate kernel methods with sketching-based approximations, applied to both the input and output feature maps. We prove excess risk bounds on the original structured prediction problem, showing how to attain close-to-optimal rates with a reduced sketch size that depends on the eigendecay of the input/output covariance operators. From a computational perspective, we show that the two approximations have distinct but complementary impacts: sketching the input kernel mostly reduces training time, while sketching the output kernel decreases the inference time. Empirically, our approach is shown to scale, achieving state-of-the-art performance on benchmark data sets where non-sketched methods are intractable.

Paul Krzakala, Gabriel Melo, Camille Lançon et al.

Accurately identifying metabolites i.e. small molecules from mass spectrometry data remains a core challenge in metabolomics, with broad applications in drug discovery, environmental analysis, and clinical research. We address the Molecule Retrieval task, which consists in recovering the chemical structure of a metabolite from its MS/MS spectrum given a set of candidate molecules. While the recent release of benchmark datasets such as MassSpecGym and Spectraverse has considerably accelerated the development of novel machine learning approaches, the complexity of data preprocessing pipelines and the lack of unified implementations make methods and results difficult to reproduce and compare. We make three contributions. First, we propose a unified framework encompassing recent approaches based on representation alignment and contrastive learning. Second, we introduce MSAlign, inspired by multimodal alignment in vision-language models, which learns a shared representation space by aligning two frozen foundation models (DreaMS for mass spectra and ChemBERTa for molecules) through lightweight MLP projections trained with a candidate-based contrastive objective. MSAlign is simple to implement, fast to train and consistently outperforms existing approaches across all benchmarks. Third, we investigate a long-standing evaluation problem: data splitting strategies in molecule retrieval implicitly trade off data leakage against domain shift. We formalize this tension by introducing a quantitative measure of distribution shift, and use it to evaluate splitting strategies in existing benchmarks. All datasets, splits, candidate sets, and a unified implementation of MSAlign and baselines are publicly released to support reproducible research.

Junjie Yang, Matthieu Labeau, Florence d'Alché-Buc

Pairwise comparison of graphs is key to many applications in Machine learning ranging from clustering, kernel-based classification/regression and more recently supervised graph prediction. Distances between graphs usually rely on informative representations of these structured objects such as bag of substructures or other graph embeddings. A recently popular solution consists in representing graphs as metric measure spaces, allowing to successfully leverage Optimal Transport, which provides meaningful distances allowing to compare them: the Gromov-Wasserstein distances. However, this family of distances overlooks edge attributes, which are essential for many structured objects. In this work, we introduce an extension of Gromov-Wasserstein distance for comparing graphs whose both nodes and edges have features. We propose novel algorithms for distance and barycenter computation. We empirically show the effectiveness of the novel distance in learning tasks where graphs occur in either input space or output space, such as classification and graph prediction.

Alexandre Garcia, Slim Essid, Florence d'Alché-Buc et al.

In this paper, we introduce a set of opinion annotations for the POM movie review dataset, composed of 1000 videos. The annotation campaign is motivated by the development of a hierarchical opinion prediction framework allowing one to predict the different components of the opinions (e.g. polarity and aspect) and to identify the corresponding textual spans. The resulting annotations have been gathered at two granularity levels: a coarse one (opinionated span) and a finer one (span of opinion components). We introduce specific categories in order to make the annotation of opinions easier for movie reviews. For example, some categories allow the discovery of user recommendation and preference in movie reviews. We provide a quantitative analysis of the annotations and report the inter-annotator agreement under the different levels of granularity. We provide thus the first set of ground-truth annotations which can be used for the task of fine-grained multimodal opinion prediction. We provide an analysis of the data gathered through an inter-annotator study and show that a linear structured predictor learns meaningful features even for the prediction of scarce labels. Both the annotations and the baseline system are made publicly available. https://github.com/eusip/POM/

Gabriel Melo, Thibaut de Saivre, Anna Calissano et al.

Supervised graph prediction addresses regression problems where the outputs are structured graphs. Although several approaches exist for graph-valued prediction, principled uncertainty quantification remains limited. We propose a conformal prediction framework for graph-valued outputs, providing distribution-free coverage guarantees in structured output spaces. Our method defines nonconformity via the Z-Gromov-Wasserstein distance, instantiated in practice through Fused Gromov-Wasserstein (FGW), enabling permutation invariant comparison between predicted and candidate graphs. To obtain adaptive prediction sets, we introduce Score Conformalized Quantile Regression (SCQR), an extension of Conformalized Quantile Regression (CQR) to handle complex output spaces such as graph-valued outputs. We evaluate the proposed approach on a synthetic task and a real problem of molecule identification.

Paul Krzakala, Junjie Yang, Rémi Flamary et al.

We propose Any2graph, a generic framework for end-to-end Supervised Graph Prediction (SGP) i.e. a deep learning model that predicts an entire graph for any kind of input. The framework is built on a novel Optimal Transport loss, the Partially-Masked Fused Gromov-Wasserstein, that exhibits all necessary properties (permutation invariance, differentiability and scalability) and is designed to handle any-sized graphs. Numerical experiments showcase the versatility of the approach that outperform existing competitors on a novel challenging synthetic dataset and a variety of real-world tasks such as map construction from satellite image (Sat2Graph) or molecule prediction from fingerprint (Fingerprint2Graph).

Junjie Yang, Matthieu Labeau, Florence d'Alché-Buc

Structured prediction involves learning to predict complex structures rather than simple scalar values. The main challenge arises from the non-Euclidean nature of the output space, which generally requires relaxing the problem formulation. Surrogate methods build on kernel-induced losses or more generally, loss functions admitting an Implicit Loss Embedding, and convert the original problem into a regression task followed by a decoding step. However, designing effective losses for objects with complex structures presents significant challenges and often requires domain-specific expertise. In this work, we introduce a novel framework in which a structured loss function, parameterized by neural networks, is learned directly from output training data through Contrastive Learning, prior to addressing the supervised surrogate regression problem. As a result, the differentiable loss not only enables the learning of neural networks due to the finite dimension of the surrogate space but also allows for the prediction of new structures of the output data via a decoding strategy based on gradient descent. Numerical experiments on supervised graph prediction problems show that our approach achieves similar or even better performance than methods based on a pre-defined kernel.

Arturo Castellanos, Pavlo Mozharovskyi, Florence d'Alché-Buc et al.

Data depth is a statistical function that generalizes order and quantiles to the multivariate setting and beyond, with applications spanning over descriptive and visual statistics, anomaly detection, testing, etc. The celebrated halfspace depth exploits data geometry via an optimization program to deliver properties of invariances, robustness, and non-parametricity. Nevertheless, it implicitly assumes convex data supports and requires exponential computational cost. To tackle distribution's multimodality, we extend the halfspace depth in a Reproducing Kernel Hilbert Space (RKHS). We show that the obtained depth is intuitive and establish its consistency with provable concentration bounds that allow for homogeneity testing. The proposed depth can be computed using manifold gradient making faster than halfspace depth by several orders of magnitude. The performance of our depth is demonstrated through numerical simulations as well as applications such as anomaly detection on real data and homogeneity testing.

Paul Krzakala, Gabriel Melo, Charlotte Laclau et al.

Although graph-based learning has attracted a lot of attention, graph representation learning is still a challenging task whose resolution may impact key application fields such as chemistry or biology. To this end, we introduce GRALE, a novel graph autoencoder that encodes and decodes graphs of varying sizes into a shared embedding space. GRALE is trained using an Optimal Transport-inspired loss that compares the original and reconstructed graphs and leverages a differentiable node matching module, which is trained jointly with the encoder and decoder. The proposed attention-based architecture relies on Evoformer, the core component of AlphaFold, which we extend to support both graph encoding and decoding. We show, in numerical experiments on simulated and molecular data, that GRALE enables a highly general form of pre-training, applicable to a wide range of downstream tasks, from classification and regression to more complex tasks such as graph interpolation, editing, matching, and prediction.

Tamim El Ahmad, Junjie Yang, Pierre Laforgue et al.

By leveraging the kernel trick in the output space, kernel-induced losses provide a principled way to define structured output prediction tasks for a wide variety of output modalities. In particular, they have been successfully used in the context of surrogate non-parametric regression, where the kernel trick is typically exploited in the input space as well. However, when inputs are images or texts, more expressive models such as deep neural networks seem more suited than non-parametric methods. In this work, we tackle the question of how to train neural networks to solve structured output prediction tasks, while still benefiting from the versatility and relevance of kernel-induced losses. We design a novel family of deep neural architectures, whose last layer predicts in a data-dependent finite-dimensional subspace of the infinite-dimensional output feature space deriving from the kernel-induced loss. This subspace is chosen as the span of the eigenfunctions of a randomly-approximated version of the empirical kernel covariance operator. Interestingly, this approach unlocks the use of gradient descent algorithms (and consequently of any neural architecture) for structured prediction. Experiments on synthetic tasks as well as real-world supervised graph prediction problems show the relevance of our method.

Romain Valla, Pavlo Mozharovskyi, Florence d'Alché-Buc

At the crossway of machine learning and data analysis, anomaly detection aims at identifying observations that exhibit abnormal behaviour. Be it measurement errors, disease development, severe weather, production quality default(s) (items) or failed equipment, financial frauds or crisis events, their on-time identification and isolation constitute an important task in almost any area of industry and science. While a substantial body of literature is devoted to detection of anomalies, little attention is payed to their explanation. This is the case mostly due to intrinsically non-supervised nature of the task and non-robustness of the exploratory methods like principal component analysis (PCA). We introduce a new statistical tool dedicated for exploratory analysis of abnormal observations using data depth as a score. Abnormal component analysis (shortly ACA) is a method that searches a low-dimensional data representation that best visualises and explains anomalies. This low-dimensional representation not only allows to distinguish groups of anomalies better than the methods of the state of the art, but as well provides a -- linear in variables and thus easily interpretable -- explanation for anomalies. In a comparative simulation and real-data study, ACA also proves advantageous for anomaly analysis with respect to methods present in the literature.

Jayneel Parekh, Sanjeel Parekh, Pavlo Mozharovskyi et al.

This paper tackles two major problem settings for interpretability of audio processing networks, post-hoc and by-design interpretation. For post-hoc interpretation, we aim to interpret decisions of a network in terms of high-level audio objects that are also listenable for the end-user. This is extended to present an inherently interpretable model with high performance. To this end, we propose a novel interpreter design that incorporates non-negative matrix factorization (NMF). In particular, an interpreter is trained to generate a regularized intermediate embedding from hidden layers of a target network, learnt as time-activations of a pre-learnt NMF dictionary. Our methodology allows us to generate intuitive audio-based interpretations that explicitly enhance parts of the input signal most relevant for a network's decision. We demonstrate our method's applicability on a variety of classification tasks, including multi-label data for real-world audio and music.

Jayneel Parekh, Sanjeel Parekh, Pavlo Mozharovskyi et al.

This paper tackles post-hoc interpretability for audio processing networks. Our goal is to interpret decisions of a network in terms of high-level audio objects that are also listenable for the end-user. To this end, we propose a novel interpreter design that incorporates non-negative matrix factorization (NMF). In particular, a carefully regularized interpreter module is trained to take hidden layer representations of the targeted network as input and produce time activations of pre-learnt NMF components as intermediate outputs. Our methodology allows us to generate intuitive audio-based interpretations that explicitly enhance parts of the input signal most relevant for a network's decision. We demonstrate our method's applicability on popular benchmarks, including a real-world multi-label classification task.

Luc Brogat-Motte, Rémi Flamary, Céline Brouard et al.

This paper introduces a novel and generic framework to solve the flagship task of supervised labeled graph prediction by leveraging Optimal Transport tools. We formulate the problem as regression with the Fused Gromov-Wasserstein (FGW) loss and propose a predictive model relying on a FGW barycenter whose weights depend on inputs. First we introduce a non-parametric estimator based on kernel ridge regression for which theoretical results such as consistency and excess risk bound are proved. Next we propose an interpretable parametric model where the barycenter weights are modeled with a neural network and the graphs on which the FGW barycenter is calculated are additionally learned. Numerical experiments show the strength of the method and its ability to interpolate in the labeled graph space on simulated data and on a difficult metabolic identification problem where it can reach very good performance with very little engineering.

Guillaume Staerman, Pavlo Mozharovskyi, Pierre Colombo et al.

The design of a metric between probability distributions is a longstanding problem motivated by numerous applications in Machine Learning. Focusing on continuous probability distributions on the Euclidean space $\mathbb{R}^d$, we introduce a novel pseudo-metric between probability distributions by leveraging the extension of univariate quantiles to multivariate spaces. Data depth is a nonparametric statistical tool that measures the centrality of any element $x\in\mathbb{R}^d$ with respect to (w.r.t.) a probability distribution or a data set. It is a natural median-oriented extension of the cumulative distribution function (cdf) to the multivariate case. Thus, its upper-level sets -- the depth-trimmed regions -- give rise to a definition of multivariate quantiles. The new pseudo-metric relies on the average of the Hausdorff distance between the depth-based quantile regions w.r.t. each distribution. Its good behavior w.r.t. major transformation groups, as well as its ability to factor out translations, are depicted. Robustness, an appealing feature of this pseudo-metric, is studied through the finite sample breakdown point. Moreover, we propose an efficient approximation method with linear time complexity w.r.t. the size of the data set and its dimension. The quality of this approximation as well as the performance of the proposed approach are illustrated in numerical experiments.

Alex Lambert, Sanjeel Parekh, Zoltán Szabó et al.

Style transfer is a significant problem of machine learning with numerous successful applications. In this work, we present a novel style transfer framework building upon infinite task learning and vector-valued reproducing kernel Hilbert spaces. We instantiate the idea in emotion transfer where the goal is to transform facial images to different target emotions. The proposed approach provides a principled way to gain explicit control over the continuous style space. We demonstrate the efficiency of the technique on popular facial emotion benchmarks, achieving low reconstruction cost and high emotion classification accuracy.

Jayneel Parekh, Pavlo Mozharovskyi, Florence d'Alché-Buc

To tackle interpretability in deep learning, we present a novel framework to jointly learn a predictive model and its associated interpretation model. The interpreter provides both local and global interpretability about the predictive model in terms of human-understandable high level attribute functions, with minimal loss of accuracy. This is achieved by a dedicated architecture and well chosen regularization penalties. We seek for a small-size dictionary of high level attribute functions that take as inputs the outputs of selected hidden layers and whose outputs feed a linear classifier. We impose strong conciseness on the activation of attributes with an entropy-based criterion while enforcing fidelity to both inputs and outputs of the predictive model. A detailed pipeline to visualize the learnt features is also developed. Moreover, besides generating interpretable models by design, our approach can be specialized to provide post-hoc interpretations for a pre-trained neural network. We validate our approach against several state-of-the-art methods on multiple datasets and show its efficacy on both kinds of tasks.

Luc Brogat-Motte, Alessandro Rudi, Céline Brouard et al.

A powerful and flexible approach to structured prediction consists in embedding the structured objects to be predicted into a feature space of possibly infinite dimension by means of output kernels, and then, solving a regression problem in this output space. A prediction in the original space is computed by solving a pre-image problem. In such an approach, the embedding, linked to the target loss, is defined prior to the learning phase. In this work, we propose to jointly learn a finite approximation of the output embedding and the regression function into the new feature space. For that purpose, we leverage a priori information on the outputs and also unexploited unsupervised output data, which are both often available in structured prediction problems. We prove that the resulting structured predictor is a consistent estimator, and derive an excess risk bound. Moreover, the novel structured prediction tool enjoys a significantly smaller computational complexity than former output kernel methods. The approach empirically tested on various structured prediction problems reveals to be versatile and able to handle large datasets.

Guillaume Staerman, Pierre Laforgue, Pavlo Mozharovskyi et al.

Issued from Optimal Transport, the Wasserstein distance has gained importance in Machine Learning due to its appealing geometrical properties and the increasing availability of efficient approximations. In this work, we consider the problem of estimating the Wasserstein distance between two probability distributions when observations are polluted by outliers. To that end, we investigate how to leverage Medians of Means (MoM) estimators to robustify the estimation of Wasserstein distance. Exploiting the dual Kantorovitch formulation of Wasserstein distance, we introduce and discuss novel MoM-based robust estimators whose consistency is studied under a data contamination model and for which convergence rates are provided. These MoM estimators enable to make Wasserstein Generative Adversarial Network (WGAN) robust to outliers, as witnessed by an empirical study on two benchmarks CIFAR10 and Fashion MNIST. Eventually, we discuss how to combine MoM with the entropy-regularized approximation of the Wasserstein distance and propose a simple MoM-based re-weighting scheme that could be used in conjunction with the Sinkhorn algorithm.

Joelle Pineau, Philippe Vincent-Lamarre, Koustuv Sinha et al.

One of the challenges in machine learning research is to ensure that presented and published results are sound and reliable. Reproducibility, that is obtaining similar results as presented in a paper or talk, using the same code and data (when available), is a necessary step to verify the reliability of research findings. Reproducibility is also an important step to promote open and accessible research, thereby allowing the scientific community to quickly integrate new findings and convert ideas to practice. Reproducibility also promotes the use of robust experimental workflows, which potentially reduce unintentional errors. In 2019, the Neural Information Processing Systems (NeurIPS) conference, the premier international conference for research in machine learning, introduced a reproducibility program, designed to improve the standards across the community for how we conduct, communicate, and evaluate machine learning research. The program contained three components: a code submission policy, a community-wide reproducibility challenge, and the inclusion of the Machine Learning Reproducibility checklist as part of the paper submission process. In this paper, we describe each of these components, how it was deployed, as well as what we were able to learn from this initiative.

Dimitri Bouche, Marianne Clausel, François Roueff et al.

To address functional-output regression, we introduce projection learning (PL), a novel dictionary-based approach that learns to predict a function that is expanded on a dictionary while minimizing an empirical risk based on a functional loss. PL makes it possible to use non orthogonal dictionaries and can then be combined with dictionary learning; it is thus much more flexible than expansion-based approaches relying on vectorial losses. This general method is instantiated with reproducing kernel Hilbert spaces of vector-valued functions as kernel-based projection learning (KPL). For the functional square loss, two closed-form estimators are proposed, one for fully observed output functions and the other for partially observed ones. Both are backed theoretically by an excess risk analysis. Then, in the more general setting of integral losses based on differentiable ground losses, KPL is implemented using first-order optimization for both fully and partially observed output functions. Eventually, several robustness aspects of the proposed algorithms are highlighted on a toy dataset; and a study on two real datasets shows that they are competitive compared to other nonlinear approaches. Notably, using the square loss and a learnt dictionary, KPL enjoys a particularily attractive trade-off between computational cost and performances.

Pierre Laforgue, Alex Lambert, Luc Brogat-Motte et al.

Operator-Valued Kernels (OVKs) and associated vector-valued Reproducing Kernel Hilbert Spaces provide an elegant way to extend scalar kernel methods when the output space is a Hilbert space. Although primarily used in finite dimension for problems like multi-task regression, the ability of this framework to deal with infinite dimensional output spaces unlocks many more applications, such as functional regression, structured output prediction, and structured data representation. However, these sophisticated schemes crucially rely on the kernel trick in the output space, so that most of previous works have focused on the square norm loss function, completely neglecting robustness issues that may arise in such surrogate problems. To overcome this limitation, this paper develops a duality approach that allows to solve OVK machines for a wide range of loss functions. The infinite dimensional Lagrange multipliers are handled through a Double Representer Theorem, and algorithms for $ε$-insensitive losses and the Huber loss are thoroughly detailed. Robustness benefits are emphasized by a theoretical stability analysis, as well as empirical improvements on structured data applications.

Alexandre Garcia, Pierre Colombo, Slim Essid et al.

The task of predicting fine grained user opinion based on spontaneous spoken language is a key problem arising in the development of Computational Agents as well as in the development of social network based opinion miners. Unfortunately, gathering reliable data on which a model can be trained is notoriously difficult and existing works rely only on coarsely labeled opinions. In this work we aim at bridging the gap separating fine grained opinion models already developed for written language and coarse grained models developed for spontaneous multimodal opinion mining. We take advantage of the implicit hierarchical structure of opinions to build a joint fine and coarse grained opinion model that exploits different views of the opinion expression. The resulting model shares some properties with attention-based models and is shown to provide competitive results on a recently released multimodal fine grained annotated corpus.

Guillaume Staerman, Pavlo Mozharovskyi, Stephan Clémençon et al.

For the purpose of monitoring the behavior of complex infrastructures (e.g. aircrafts, transport or energy networks), high-rate sensors are deployed to capture multivariate data, generally unlabeled, in quasi continuous-time to detect quickly the occurrence of anomalies that may jeopardize the smooth operation of the system of interest. The statistical analysis of such massive data of functional nature raises many challenging methodological questions. The primary goal of this paper is to extend the popular Isolation Forest (IF) approach to Anomaly Detection, originally dedicated to finite dimensional observations, to functional data. The major difficulty lies in the wide variety of topological structures that may equip a space of functions and the great variety of patterns that may characterize abnormal curves. We address the issue of (randomly) splitting the functional space in a flexible manner in order to isolate progressively any trajectory from the others, a key ingredient to the efficiency of the algorithm. Beyond a detailed description of the algorithm, computational complexity and stability issues are investigated at length. From the scoring function measuring the degree of abnormality of an observation provided by the proposed variant of the IF algorithm, a Functional Statistical Depth function is defined and discussed as well as a multivariate functional extension. Numerical experiments provide strong empirical evidence of the accuracy of the extension proposed.

Pierre Laforgue, Stephan Clémençon, Florence d'Alché-Buc

This paper investigates a novel algorithmic approach to data representation based on kernel methods. Assuming that the observations lie in a Hilbert space X, the introduced Kernel Autoencoder (KAE) is the composition of mappings from vector-valued Reproducing Kernel Hilbert Spaces (vv-RKHSs) that minimizes the expected reconstruction error. Beyond a first extension of the autoencoding scheme to possibly infinite dimensional Hilbert spaces, KAE further allows to autoencode any kind of data by choosing X to be itself a RKHS. A theoretical analysis of the model is carried out, providing a generalization bound, and shedding light on its connection with Kernel Principal Component Analysis. The proposed algorithms are then detailed at length: they crucially rely on the form taken by the minimizers, revealed by a dedicated Representer Theorem. Finally, numerical experiments on both simulated data and real labeled graphs (molecules) provide empirical evidence of the KAE performances.

Romain Brault, Alex Lambert, Zoltán Szabó et al.

Machine learning has witnessed tremendous success in solving tasks depending on a single hyperparameter. When considering simultaneously a finite number of tasks, multi-task learning enables one to account for the similarities of the tasks via appropriate regularizers. A step further consists of learning a continuum of tasks for various loss functions. A promising approach, called \emph{Parametric Task Learning}, has paved the way in the continuum setting for affine models and piecewise-linear loss functions. In this work, we introduce a novel approach called \emph{Infinite Task Learning} whose goal is to learn a function whose output is a function over the hyperparameter space. We leverage tools from operator-valued kernels and the associated vector-valued RKHSs that provide an explicit control over the role of the hyperparameters, and also allows us to consider new type of constraints. We provide generalization guarantees to the suggested scheme and illustrate its efficiency in cost-sensitive classification, quantile regression and density level set estimation.

Alexandre Garcia, Slim Essid, Chloé Clavel et al.

Motivated by Supervised Opinion Analysis, we propose a novel framework devoted to Structured Output Learning with Abstention (SOLA). The structure prediction model is able to abstain from predicting some labels in the structured output at a cost chosen by the user in a flexible way. For that purpose, we decompose the problem into the learning of a pair of predictors, one devoted to structured abstention and the other, to structured output prediction. To compare fully labeled training data with predictions potentially containing abstentions, we define a wide class of asymmetric abstention-aware losses. Learning is achieved by surrogate regression in an appropriate feature space while prediction with abstention is performed by solving a new pre-image problem. Thus, SOLA extends recent ideas about Structured Output Prediction via surrogate problems and calibration theory and enjoys statistical guarantees on the resulting excess risk. Instantiated on a hierarchical abstention-aware loss, SOLA is shown to be relevant for fine-grained opinion mining and gives state-of-the-art results on this task. Moreover, the abstention-aware representations can be used to competitively predict user-review ratings based on a sentence-level opinion predictor.

Romain Brault, Florence d'Alché-Buc, Markus Heinonen

Devoted to multi-task learning and structured output learning, operator-valued kernels provide a flexible tool to build vector-valued functions in the context of Reproducing Kernel Hilbert Spaces. To scale up these methods, we extend the celebrated Random Fourier Feature methodology to get an approximation of operator-valued kernels. We propose a general principle for Operator-valued Random Fourier Feature construction relying on a generalization of Bochner's theorem for translation-invariant operator-valued Mercer kernels. We prove the uniform convergence of the kernel approximation for bounded and unbounded operator random Fourier features using appropriate Bernstein matrix concentration inequality. An experimental proof-of-concept shows the quality of the approximation and the efficiency of the corresponding linear models on example datasets.

Markus Heinonen, Florence d'Alché-Buc

Modeling dynamical systems with ordinary differential equations implies a mechanistic view of the process underlying the dynamics. However in many cases, this knowledge is not available. To overcome this issue, we introduce a general framework for nonparametric ODE models using penalized regression in Reproducing Kernel Hilbert Spaces (RKHS) based on operator-valued kernels. Moreover, we extend the scope of gradient matching approaches to nonparametric ODE. A smooth estimate of the solution ODE is built to provide an approximation of the derivative of the ODE solution which is in turn used to learn the nonparametric ODE model. This approach benefits from the flexibility of penalized regression in RKHS allowing for ridge or (structured) sparse regression as well. Very good results are shown on 3 different ODE systems.