arXiv subjects

Yves Moreau

Publications and source records attributed to Yves Moreau.

At least 19 recordsLinked to original sources

arXiv2026

Development and Design of FLKit: A Structured Onboarding Toolkit for Federated Learning in Health and Life Sciences

Federated learning lets institutions train shared models without moving their data, which makes it a natural fit for health and life sciences research under strict privacy regulation. The methods are maturing fast, but the practical barrier now comes earlier: a team starting a federated project meets a scattered mix of frameworks, governance obligations, and unfamiliar roles, with no structured place to begin that fits its own background. FLKit closes that gap. It is an open, community-maintained onboarding toolkit that takes a multidisciplinary team through the full federated learning lifecycle and gives every contributor, clinical, legal, governance, or technical, a role-aware entry point instead of assuming fluency across all four. We modeled it on the ELIXIR Research Data Management Kit and built it with a multidisciplinary core team, a wider consortium supplying milestone reviews and roadmap direction, and external practitioners interviewed to keep the content grounded in real practice. FLKit sits on four lifecycle stages, Governance, Infrastructure, Wrangling, and Analysis, and connects them through 11 role-specific entry points, a cross-disciplinary glossary, a reusable FAIR-aligned FL Story template for planning and documenting projects, and a curated directory of tools, frameworks, and communities. Since the December 2024 demo it has grown to 39 pages across eight sections, with seven FL Stories documenting completed and ongoing projects in multiple sclerosis disability prediction, inflammatory bowel disease, genomics, and brain-computer interfaces. It is openly available at https://uhasselt-biomedicaldatasciences.github.io/federated-learning-toolkit/ and welcomes contributions from across the life sciences.

cs.DC↗

arXiv2026

Speeding Up Nonsmooth Bayesian MCMC Sampling via Inexact Proximal Unadjusted Langevin Algorithm

We study sampling from posterior distributions with nonsmooth composite potentials, a setting in which proximal-based Langevin methods are theoretically appealing but in practice limited to simple functions with closed-form proximal operators. We introduce iPULA for composite potentials, an inexact proximal unadjusted Langevin algorithm that replaces exact proximal steps with controlled approximations. Our approach leverages the Moreau envelope to smooth the potential, while allowing inexact evaluation of its gradient through inexact proximal computations. We establish non-asymptotic convergence guarantees for iPULA, explicitly characterizing the impact of inexactness on the sampling error and showing that the inexactness preserves convergence rates up to a quantifiable bias. We demonstrate the practical relevance of iPULA on a medical image reconstruction task, where proximal operators cannot be computed exactly. Experiments demonstrate the effectiveness of iPULA and support our theoretical results.

math.OC↗

arXiv2026

A Comparative Study of QSPR Methods on a Unique Multitask PAMPA dataset

We present a unique, multitask dataset comprising 143 drug and drug candidate molecules, each evaluated on in vitro, parallel artificial-membrane permeability assays (PAMPA) using six different model membranes. Using this resource, we systematically assess the effectiveness of various molecular descriptors and regression models in predicting passive membrane permeability. The studied models range from simple linear regression to a modern pre-trained transformer architecture. Particular attention is given to the trade-off between predictive performance and model interpretability, highlighting the challenges introduced by machine learning approaches. To our knowledge, this is the most comprehensive study on simultaneous modeling of multiple organ-specific PAMPA membranes to date, offering novel insights into membrane-specific permeability profiles. We found that expert-designed physico-chemical property descriptors are more fitting for a limited sample size permeabilty study than deep learning based representations.

cs.LG↗

arXiv2025

(Adaptive) Scaled gradient methods beyond locally Holder smoothness: Lyapunov analysis, convergence rate and complexity

This paper addresses the unconstrained minimization of smooth convex functions whose gradients are locally Holder continuous. Building on these results, we analyze the Scaled Gradient Algorithm (SGA) under local smoothness assumptions, proving its global convergence and iteration complexity. Furthermore, under local strong convexity and the Kurdyka-Lojasiewicz (KL) inequality, we establish linear convergence rates and provide explicit complexity bounds. In particular, we show that when the gradient is locally Lipschitz continuous, SGA attains linear convergence for any KL exponent. We then introduce and analyze an adaptive variant of SGA (AdaSGA), which automatically adjusts the scaling and step-size parameters. For this method, we show global convergence, and derive local linear rates under strong convexity.

math.OC↗

arXiv2024

Projected subgradient methods for paraconvex optimization: Application to robust low-rank matrix recovery

This paper is devoted to the class of paraconvex functions and presents some of its fundamental properties, characterization, and examples that can be used for their recognition and optimization. Next, the convergence analysis of the projected subgradient methods with several step-sizes (i.e., constant, nonsummable, square-summable but not summable, geometrically decaying, and Scaled Polyak's step-sizes) to global minima for this class of functions is studied. In particular, the convergence rate of the proposed methods is investigated under paraconvexity and the H\"olderian error bound condition, where the latter is an extension of the classical error bound condition. The preliminary numerical experiments on several robust low-rank matrix recovery problems (i.e., robust matrix completion, image inpainting, robust nonnegative matrix factorization, robust matrix compression, and robust image deblurring) indicate promising behavior for these projected subgradient methods, validating our theoretical foundations.

math.OC↗

arXiv2024

Federated Block-Term Tensor Regression for decentralised data analysis in healthcare

Block-Term Tensor Regression (BTTR) has proven to be a powerful tool for modeling complex, high-dimensional data by leveraging multilinear relationships, making it particularly well-suited for applications in healthcare and neuroscience. However, traditional implementations of BTTR rely on centralized datasets, which pose significant privacy risks and hinder collaboration across institutions. To address these challenges, we introduce Federated Block-Term Tensor Regression (FBTTR), an extension of BTTR designed for federated learning scenarios. FBTTR enables decentralized data analysis, allowing institutions to collaboratively build predictive models while preserving data privacy and complying with regulations. FBTTR represents a major step forward in applying tensor regression to federated learning environments. Its performance is evaluated in two case studies: finger movement decoding from Electrocorticography (ECoG) signals and heart disease prediction. In the first case study, using the BCI Competition IV dataset, FBTTR outperforms non-multilinear models, demonstrating superior accuracy in decoding finger movements. For the dataset, for subject 3, the thumb obtained a performance of 0.76 $\pm$ .05 compared to 0.71 $\pm$ 0.05 for centralised BTTR. In the second case study, FBTTR is applied to predict heart disease using real-world clinical datasets, outperforming both standard federated learning approaches and centralized BTTR models. In the Fed-Heart-Disease Dataset, an AUC-ROC was obtained of 0.872 $\pm$ 0.02 and an accuracy of 0.772 $\pm$ 0.02 compared to 0.812 $\pm$ 0.003 and 0.753 $\pm$ 0.007 for the centralized model.

cs.LG↗

arXiv2024

JINet: easy and secure private data analysis for everyone

JINet is a web browser-based platform intended to democratise access to advanced clinical and genomic data analysis software. It hosts numerous data analysis applications that are run in the safety of each User's web browser, without the data ever leaving their machine. JINet promotes collaboration, standardisation and reproducibility by sharing scripts rather than data and creating a self-sustaining community around it in which Users and data analysis tools developers interact thanks to JINets interoperability primitives.

cs.CY↗

arXiv2024

Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models

In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating the uncertainty inherent in these neural network predictions provides valuable information that facilitates optimal decision-making when risk assessment is crucial. However, such models can be poorly calibrated, which results in unreliable uncertainty estimates that do not reflect the true predictive uncertainty. In this study, we compare different metrics, including accuracy and calibration scores, used for model hyperparameter tuning to investigate which model selection strategy achieves well-calibrated models. Furthermore, we propose to use a computationally efficient Bayesian uncertainty estimation method named Bayesian Linear Probing (BLP), which generates Hamiltonian Monte Carlo (HMC) trajectories to obtain samples for the parameters of a Bayesian Logistic Regression fitted to the hidden layer of the baseline neural network. We report that BLP improves model calibration and achieves the performance of common uncertainty quantification methods by combining the benefits of uncertainty estimation and probability calibration methods. Finally, we show that combining post hoc calibration method with well-performing uncertainty quantification approaches can boost model accuracy and calibration.

cs.LG↗

arXiv2024

Atom-Level Optical Chemical Structure Recognition with Limited Supervision

Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do not typically generalize well, and show diminished effectiveness when confronted with domains where data is sparse, or costly to generate, such as hand-drawn molecule images. To address this limitation, we propose a new chemical structure recognition tool that delivers state-of-the-art performance and can adapt to new domains with a limited number of data samples and supervision. Unlike previous approaches, our method provides atom-level localization, and can therefore segment the image into the different atoms and bonds. Our model is the first model to perform OCSR with atom-level entity detection with only SMILES supervision. Through rigorous and extensive benchmarking, we demonstrate the preeminence of our chemical structure recognition approach in terms of data efficiency, accuracy, and atom-level entity prediction.

cs.CV↗

arXiv2023

How good Neural Networks interpretation methods really are? A quantitative benchmark

Saliency Maps (SMs) have been extensively used to interpret deep learning models decision by highlighting the features deemed relevant by the model. They are used on highly nonlinear problems, where linear feature selection (FS) methods fail at highlighting relevant explanatory variables. However, the reliability of gradient-based feature attribution methods such as SM has mostly been only qualitatively (visually) assessed, and quantitative benchmarks are currently missing, partially due to the lack of a definite ground truth on image data. Concerned about the apophenic biases introduced by visual assessment of these methods, in this paper we propose a synthetic quantitative benchmark for Neural Networks (NNs) interpretation methods. For this purpose, we built synthetic datasets with nonlinearly separable classes and increasing number of decoy (random) features, illustrating the challenge of FS in high-dimensional settings. We also compare these methods to conventional approaches such as mRMR or Random Forests. Our results show that our simple synthetic datasets are sufficient to challenge most of the benchmarked methods. TreeShap, mRMR and LassoNet are the best performing FS methods. We also show that, when quantifying the relevance of a few non linearly-entangled predictive features diluted in a large number of irrelevant noisy variables, neural network-based FS and interpretation methods are still far from being reliable.

cs.LG↗

arXiv2023

Weakly Supervised Knowledge Transfer with Probabilistic Logical Reasoning for Object Detection

Training object detection models usually requires instance-level annotations, such as the positions and labels of all objects present in each image. Such supervision is unfortunately not always available and, more often, only image-level information is provided, also known as weak supervision. Recent works have addressed this limitation by leveraging knowledge from a richly annotated domain. However, the scope of weak supervision supported by these approaches has been very restrictive, preventing them to use all available information. In this work, we propose ProbKT, a framework based on probabilistic logical reasoning that allows to train object detection models with arbitrary types of weak supervision. We empirically show on different datasets that using all available information is beneficial as our ProbKT leads to significant improvement on target domain and better generalization compared to existing baselines. We also showcase the ability of our approach to handle complex logic statements as supervision signal.

cs.CV↗

arXiv2022

Industry-Scale Orchestrated Federated Learning for Drug Discovery

To apply federated learning to drug discovery we developed a novel platform in the context of European Innovative Medicines Initiative (IMI) project MELLODDY (grant n°831472), which was comprised of 10 pharmaceutical companies, academic research labs, large industrial companies and startups. The MELLODDY platform was the first industry-scale platform to enable the creation of a global federated model for drug discovery without sharing the confidential data sets of the individual partners. The federated model was trained on the platform by aggregating the gradients of all contributing partners in a cryptographic, secure way following each training iteration. The platform was deployed on an Amazon Web Services (AWS) multi-account architecture running Kubernetes clusters in private subnets. Organisationally, the roles of the different partners were codified as different rights and permissions on the platform and administrated in a decentralized way. The MELLODDY platform generated new scientific discoveries which are described in a companion paper.

cs.LG↗

arXiv2022

Topological Graph Neural Networks

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological information of a graph using persistent homology. TOGL can be easily integrated into any type of GNN and is strictly more expressive (in terms the Weisfeiler--Lehman graph isomorphism test) than message-passing GNNs. Augmenting GNNs with TOGL leads to improved predictive performance for graph and node classification tasks, both on synthetic data sets, which can be classified by humans using their topology but not by ordinary GNNs, and on real-world data.

cs.LG↗

arXiv2022

SparseChem: Fast and accurate machine learning model for small molecules

SparseChem provides fast and accurate machine learning models for biochemical applications. Especially, the package supports very high-dimensional sparse inputs, e.g., millions of features and millions of compounds. It is possible to train classification, regression and censored regression models, or combination of them from command line. Additionally, the library can be accessed directly from Python. Source code and documentation is freely available under MIT License on GitHub.

stat.ML↗

arXiv2022

Central Limit Theorems for Martin-Löf Random Numbers

We prove two theorems related to the Central Limit Theorem (CLT) for Martin-Löf Random (MLR) sequences. Martin-Löf randomness attempts to capture what it means for a sequence of bits to be "truly random". By contrast, CLTs do not make assertions about the behavior of a single random sequence, but only on the distributional behavior of a sequence of random variables. Semantically, we usually interpret CLTs as assertions about the collective behavior of infinitely many sequences. Yet, our intuition is that if a sequence of bits is "truly random", then it should provide a "source of randomness" for which CLT-type results should hold. We tackle this difficulty by using a sampling scheme that generates an infinite number of samples from a single binary sequence. We show that when we apply this scheme to a Martin-Löf random sequence, the empirical moments and cumulative density functions (CDF) of these samples tend to their corresponding counterparts for the normal distribution. We also prove the well known almost sure central limit theorem (ASCLT), which provides an alternative, albeit less intuitive, answer to this question. Both results are also generalized for Schnorr random sequences.

math.PR↗

arXiv2021

Self-Labeling of Fully Mediating Representations by Graph Alignment

To be able to predict a molecular graph structure ($W$) given a 2D image of a chemical compound ($U$) is a challenging problem in machine learning. We are interested to learn $f: U \rightarrow W$ where we have a fully mediating representation $V$ such that $f$ factors into $U \rightarrow V \rightarrow W$. However, observing V requires detailed and expensive labels. We propose graph aligning approach that generates rich or detailed labels given normal labels $W$. In this paper we investigate the scenario of domain adaptation from the source domain where we have access to the expensive labels $V$ to the target domain where only normal labels W are available. Focusing on the problem of predicting chemical compound graphs from 2D images the fully mediating layer is represented using the planar embedding of the chemical graph structure we are predicting. The use of a fully mediating layer implies some assumptions on the mechanism of the underlying process. However if the assumptions are correct it should allow the machine learning model to be more interpretable, generalize better and be more data efficient at training time. The empirical results show that, using only 4000 data points, we obtain up to 4x improvement of performance after domain adaptation to target domain compared to pretrained model only on the source domain. After domain adaptation, the model is even able to detect atom types that were never seen in the original source domain. Finally, on the Maybridge data set the proposed self-labeling approach reached higher performance than the current state of the art.

cs.LG↗

arXiv2020

Longitudinal modeling of MS patient trajectories improves predictions of disability progression

Research in Multiple Sclerosis (MS) has recently focused on extracting knowledge from real-world clinical data sources. This type of data is more abundant than data produced during clinical trials and potentially more informative about real-world clinical practice. However, this comes at the cost of less curated and controlled data sets. In this work, we address the task of optimally extracting information from longitudinal patient data in the real-world setting with a special focus on the sporadic sampling problem. Using the MSBase registry, we show that with machine learning methods suited for patient trajectories modeling, such as recurrent neural networks and tensor factorization, we can predict disability progression of patients in a two-year horizon with an ROC-AUC of 0.86, which represents a 33% decrease in the ranking pair error (1-AUC) compared to reference methods using static clinical features. Compared to the models available in the literature, this work uses the most complete patient history for MS disease progression prediction.

cs.LG↗

arXiv2020

Multilevel Gibbs Sampling for Bayesian Regression

Bayesian regression remains a simple but effective tool based on Bayesian inference techniques. For large-scale applications, with complicated posterior distributions, Markov Chain Monte Carlo methods are applied. To improve the well-known computational burden of Markov Chain Monte Carlo approach for Bayesian regression, we developed a multilevel Gibbs sampler for Bayesian regression of linear mixed models. The level hierarchy of data matrices is created by clustering the features and/or samples of data matrices. Additionally, the use of correlated samples is investigated for variance reduction to improve the convergence of the Markov Chain. Testing on a diverse set of data sets, speed-up is achieved for almost all of them without significant loss in predictive performance.

stat.CO↗