arXiv subjects

Pascal Germain

Publications and source records attributed to Pascal Germain.

At least 19 recordsLinked to original sources

arXiv2026

Refnd: Preventing Data Leakage in Relational Datasets

Machine learning models trained on biochemical data are routinely evaluated using splits that fail to account for relational structure, causing information leakage and over-optimistic performance estimates. Existing splitting methods lack theoretical grounding and scale at best quadratically. We introduce the Relational Generative Process (RGP), a mathematical formalization explaining why relational structure arises in biochemical datasets, and Refnd, a splitting algorithm that leverages a proximity graph computed in loglinear time using Hierarchical Navigable Small World (HNSW). We validate on an antimicrobial peptide dataset, showing that Refnd splits yield lower but more realistic evaluation performance than traditional splits. Refnd is applicable to any dataset arising from an RGP such as protein sequences and structures, small molecules, and nucleotide sequences, and is openly available as a Rust accelerated Python package: pip install refnd.

q-bio.QM↗

arXiv2026

Bound to Disagree: Generalization Bounds via Certifiable Surrogates

Generalization bounds for deep learning models are typically vacuous, not computable or restricted to specific model classes. In this paper, we tackle these issues by providing new disagreement-based certificates for the gap between the true risk of any two predictors. We then bound the true risk of the predictor of interest via a surrogate model that enjoys tight generalization guarantees, and by evaluating our disagreement bound on an unlabeled dataset.We empirically demonstrate the tightness of the obtained certificates and showcase the versatility of the approach by training surrogate models leveraging three different frameworks: sample compression, model compression and PAC-Bayes theory. Importantly, such guarantees are achieved without modifying the target model, nor adapting the training procedure to the generalization framework.

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arXiv2026

PAC-Bayesian Generalization Guarantees for Fairness on Stochastic and Deterministic Classifiers

Classical PAC generalization bounds on the prediction risk of a classifier are insufficient to provide theoretical guarantees on fairness when the goal is to learn models balancing predictive risk and fairness constraints. We propose a PAC-Bayesian framework for deriving generalization bounds for fairness, covering both stochastic and deterministic classifiers. For stochastic classifiers, we derive a fairness bound using standard PAC-Bayes techniques. Whereas for deterministic classifiers, as usual PAC-Bayes arguments do not apply directly, we leverage a recent advance in PAC-Bayes to extend the fairness bound beyond the stochastic setting. Our framework has two advantages: (i) It applies to a broad class of fairness measures that can be expressed as a risk discrepancy, and (ii) it leads to a self-bounding algorithm in which the learning procedure directly optimizes a trade-off between generalization bounds on the prediction risk and on the fairness. We empirically evaluate our framework with three classical fairness measures, demonstrating not only its usefulness but also the tightness of our bounds.

stat.ML↗

arXiv2025

A Framework for Bounding Deterministic Risk with PAC-Bayes: Applications to Majority Votes

PAC-Bayes is a popular and efficient framework for obtaining generalization guarantees in situations involving uncountable hypothesis spaces. Unfortunately, in its classical formulation, it only provides guarantees on the expected risk of a randomly sampled hypothesis. This requires stochastic predictions at test time, making PAC-Bayes unusable in many practical situations where a single deterministic hypothesis must be deployed. We propose a unified framework to extract guarantees holding for a single hypothesis from stochastic PAC-Bayesian guarantees. We present a general oracle bound and derive from it a numerical bound and a specialization to majority vote. We empirically show that our approach consistently outperforms popular baselines (by up to a factor of 2) when it comes to generalization bounds on deterministic classifiers.

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arXiv2025

Sample Compression for Self Certified Continual Learning

Continual learning algorithms aim to learn from a sequence of tasks. In order to avoid catastrophic forgetting, most existing approaches rely on heuristics and do not provide computable learning guarantees. In this paper, we introduce Continual Pick-to-Learn (CoP2L), a method grounded in sample compression theory that retains representative samples for each task in a principled and efficient way. This allows us to derive non-vacuous, numerically computable upper bounds on the generalization loss of the learned predictors after each task. We evaluate CoP2L on standard continual learning benchmarks under Class-Incremental and Task-Incremental settings, showing that it effectively mitigates catastrophic forgetting. It turns out that CoP2L is empirically competitive with baseline methods while certifying predictor reliability in continual learning with a non-vacuous bound.

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arXiv2024

Generalization Bounds via Meta-Learned Model Representations: PAC-Bayes and Sample Compression Hypernetworks

Both PAC-Bayesian and Sample Compress learning frameworks are instrumental for deriving tight (non-vacuous) generalization bounds for neural networks. We leverage these results in a meta-learning scheme, relying on a hypernetwork that outputs the parameters of a downstream predictor from a dataset input. The originality of our approach lies in the investigated hypernetwork architectures that encode the dataset before decoding the parameters: (1) a PAC-Bayesian encoder that expresses a posterior distribution over a latent space, (2) a Sample Compress encoder that selects a small sample of the dataset input along with a message from a discrete set, and (3) a hybrid between both approaches motivated by a new Sample Compress theorem handling continuous messages. The latter theorem exploits the pivotal information transiting at the encoder-decoder junction in order to compute generalization guarantees for each downstream predictor obtained by our meta-learning scheme.

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arXiv2024

Sample Compression Unleashed: New Generalization Bounds for Real Valued Losses

The sample compression theory provides generalization guarantees for predictors that can be fully defined using a subset of the training dataset and a (short) message string, generally defined as a binary sequence. Previous works provided generalization bounds for the zero-one loss, which is restrictive notably when applied to deep learning approaches. In this paper, we present a general framework for deriving new sample compression bounds that hold for real-valued unbounded losses. Using the Pick-To-Learn (P2L) meta-algorithm, which transforms the training method of any machine-learning predictor to yield sample-compressed predictors, we empirically demonstrate the tightness of the bounds and their versatility by evaluating them on random forests and multiple types of neural networks.

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arXiv2024

Phoneme Discretized Saliency Maps for Explainable Detection of AI-Generated Voice

In this paper, we propose Phoneme Discretized Saliency Maps (PDSM), a discretization algorithm for saliency maps that takes advantage of phoneme boundaries for explainable detection of AI-generated voice. We experimentally show with two different Text-to-Speech systems (i.e., Tacotron2 and Fastspeech2) that the proposed algorithm produces saliency maps that result in more faithful explanations compared to standard posthoc explanation methods. Moreover, by associating the saliency maps to the phoneme representations, this methodology generates explanations that tend to be more understandable than standard saliency maps on magnitude spectrograms.

eess.AS↗

arXiv2023

On the Relationship Between Interpretability and Explainability in Machine Learning

Interpretability and explainability have gained more and more attention in the field of machine learning as they are crucial when it comes to high-stakes decisions and troubleshooting. Since both provide information about predictors and their decision process, they are often seen as two independent means for one single end. This view has led to a dichotomous literature: explainability techniques designed for complex black-box models, or interpretable approaches ignoring the many explainability tools. In this position paper, we challenge the common idea that interpretability and explainability are substitutes for one another by listing their principal shortcomings and discussing how both of them mitigate the drawbacks of the other. In doing so, we call for a new perspective on interpretability and explainability, and works targeting both topics simultaneously, leveraging each of their respective assets.

cs.LG↗

arXiv2023

Statistical Guarantees for Variational Autoencoders using PAC-Bayesian Theory

Since their inception, Variational Autoencoders (VAEs) have become central in machine learning. Despite their widespread use, numerous questions regarding their theoretical properties remain open. Using PAC-Bayesian theory, this work develops statistical guarantees for VAEs. First, we derive the first PAC-Bayesian bound for posterior distributions conditioned on individual samples from the data-generating distribution. Then, we utilize this result to develop generalization guarantees for the VAE's reconstruction loss, as well as upper bounds on the distance between the input and the regenerated distributions. More importantly, we provide upper bounds on the Wasserstein distance between the input distribution and the distribution defined by the VAE's generative model.

cs.LG↗

arXiv2023

Invariant Causal Set Covering Machines

Rule-based models, such as decision trees, appeal to practitioners due to their interpretable nature. However, the learning algorithms that produce such models are often vulnerable to spurious associations and thus, they are not guaranteed to extract causally-relevant insights. In this work, we build on ideas from the invariant causal prediction literature to propose Invariant Causal Set Covering Machines, an extension of the classical Set Covering Machine algorithm for conjunctions/disjunctions of binary-valued rules that provably avoids spurious associations. We demonstrate both theoretically and empirically that our method can identify the causal parents of a variable of interest in polynomial time.

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arXiv2023

PAC-Bayesian Generalization Bounds for Adversarial Generative Models

We extend PAC-Bayesian theory to generative models and develop generalization bounds for models based on the Wasserstein distance and the total variation distance. Our first result on the Wasserstein distance assumes the instance space is bounded, while our second result takes advantage of dimensionality reduction. Our results naturally apply to Wasserstein GANs and Energy-Based GANs, and our bounds provide new training objectives for these two. Although our work is mainly theoretical, we perform numerical experiments showing non-vacuous generalization bounds for Wasserstein GANs on synthetic datasets.

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arXiv2022

Seeking Interpretability and Explainability in Binary Activated Neural Networks

We study the use of binary activated neural networks as interpretable and explainable predictors in the context of regression tasks on tabular data; more specifically, we provide guarantees on their expressiveness, present an approach based on the efficient computation of SHAP values for quantifying the relative importance of the features, hidden neurons and even weights. As the model's simplicity is instrumental in achieving interpretability, we propose a greedy algorithm for building compact binary activated networks. This approach doesn't need to fix an architecture for the network in advance: it is built one layer at a time, one neuron at a time, leading to predictors that aren't needlessly complex for a given task.

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arXiv2021

PAC-Bayesian Learning of Aggregated Binary Activated Neural Networks with Probabilities over Representations

Considering a probability distribution over parameters is known as an efficient strategy to learn a neural network with non-differentiable activation functions. We study the expectation of a probabilistic neural network as a predictor by itself, focusing on the aggregation of binary activated neural networks with normal distributions over real-valued weights. Our work leverages a recent analysis derived from the PAC-Bayesian framework that derives tight generalization bounds and learning procedures for the expected output value of such an aggregation, which is given by an analytical expression. While the combinatorial nature of the latter has been circumvented by approximations in previous works, we show that the exact computation remains tractable for deep but narrow neural networks, thanks to a dynamic programming approach. This leads us to a peculiar bound minimization learning algorithm for binary activated neural networks, where the forward pass propagates probabilities over representations instead of activation values. A stochastic counterpart that scales to wide architectures is proposed.

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arXiv2021

Learning Stochastic Majority Votes by Minimizing a PAC-Bayes Generalization Bound

We investigate a stochastic counterpart of majority votes over finite ensembles of classifiers, and study its generalization properties. While our approach holds for arbitrary distributions, we instantiate it with Dirichlet distributions: this allows for a closed-form and differentiable expression for the expected risk, which then turns the generalization bound into a tractable training objective. The resulting stochastic majority vote learning algorithm achieves state-of-the-art accuracy and benefits from (non-vacuous) tight generalization bounds, in a series of numerical experiments when compared to competing algorithms which also minimize PAC-Bayes objectives -- both with uninformed (data-independent) and informed (data-dependent) priors.

cs.LG↗

arXiv2021

Self-Bounding Majority Vote Learning Algorithms by the Direct Minimization of a Tight PAC-Bayesian C-Bound

In the PAC-Bayesian literature, the C-Bound refers to an insightful relation between the risk of a majority vote classifier (under the zero-one loss) and the first two moments of its margin (i.e., the expected margin and the voters' diversity). Until now, learning algorithms developed in this framework minimize the empirical version of the C-Bound, instead of explicit PAC-Bayesian generalization bounds. In this paper, by directly optimizing PAC-Bayesian guarantees on the C-Bound, we derive self-bounding majority vote learning algorithms. Moreover, our algorithms based on gradient descent are scalable and lead to accurate predictors paired with non-vacuous guarantees.

stat.ML↗

arXiv2021

A General Framework for the Practical Disintegration of PAC-Bayesian Bounds

PAC-Bayesian bounds are known to be tight and informative when studying the generalization ability of randomized classifiers. However, they require a loose and costly derandomization step when applied to some families of deterministic models such as neural networks. As an alternative to this step, we introduce new PAC-Bayesian generalization bounds that have the originality to provide disintegrated bounds, i.e., they give guarantees over one single hypothesis instead of the usual averaged analysis. Our bounds are easily optimizable and can be used to design learning algorithms. We illustrate this behavior on neural networks, and we show a significant practical improvement over the state-of-the-art framework.

stat.ML↗

arXiv2020

Out-of-distribution detection for regression tasks: parameter versus predictor entropy

It is crucial to detect when an instance lies downright too far from the training samples for the machine learning model to be trusted, a challenge known as out-of-distribution (OOD) detection. For neural networks, one approach to this task consists of learning a diversity of predictors that all can explain the training data. This information can be used to estimate the epistemic uncertainty at a given newly observed instance in terms of a measure of the disagreement of the predictions. Evaluation and certification of the ability of a method to detect OOD require specifying instances which are likely to occur in deployment yet on which no prediction is available. Focusing on regression tasks, we choose a simple yet insightful model for this OOD distribution and conduct an empirical evaluation of the ability of various methods to discriminate OOD samples from the data. Moreover, we exhibit evidence that a diversity of parameters may fail to translate to a diversity of predictors. Based on the choice of an OOD distribution, we propose a new way of estimating the entropy of a distribution on predictors based on nearest neighbors in function space. This leads to a variational objective which, combined with the family of distributions given by a generative neural network, systematically produces a diversity of predictors that provides a robust way to detect OOD samples.

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