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Source author record

Xavier Bresson

Xavier Bresson appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

ResearcherUnclaimed source record
Machine Learningmath.OCComputer VisionGenomicsInformation Retrievalmath.STphysics.data-anStatistics Theory

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Published work

20 published item(s)

preprint2026arXiv

Composable Crystals: Controllable Materials Discovery via Concept Learning

De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. To further improve composition efficiency, we introduce a composition generator and iteratively refine it using high-quality samples generated by the model itself. The resulting concept compositions are then used to condition downstream crystal generation. Numerical experiments on MP-20 and Alex-MP-20 show that compositing concepts separately increase base model up to 53.2% and 51.7% on V.S.U.N metric, with particular gains in novelty.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Through an empirical investigation, we show that current crystal generative models are caught in a pronounced stability--novelty trade-off: moving toward the observed distribution preserves stability but limits novelty, whereas moving away from it quickly destroys stability. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To escape the trade-off, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 81.4% and 82.6% on V.S.U.N metric, respectively.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Graph Neural Networks with Learnable Structural and Positional Representations

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A major issue with arbitrary graphs is the absence of canonical positional information of nodes, which decreases the representation power of GNNs to distinguish e.g. isomorphic nodes and other graph symmetries. An approach to tackle this issue is to introduce Positional Encoding (PE) of nodes, and inject it into the input layer, like in Transformers. Possible graph PE are Laplacian eigenvectors. In this work, we propose to decouple structural and positional representations to make easy for the network to learn these two essential properties. We introduce a novel generic architecture which we call LSPE (Learnable Structural and Positional Encodings). We investigate several sparse and fully-connected (Transformer-like) GNNs, and observe a performance increase for molecular datasets, from 1.79% up to 64.14% when considering learnable PE for both GNN classes.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Learning to Untangle Genome Assembly with Graph Convolutional Networks

A quest to determine the complete sequence of a human DNA from telomere to telomere started three decades ago and was finally completed in 2021. This accomplishment was a result of a tremendous effort of numerous experts who engineered various tools and performed laborious manual inspection to achieve the first gapless genome sequence. However, such method can hardly be used as a general approach to assemble different genomes, especially when the assembly speed is critical given the large amount of data. In this work, we explore a different approach to the central part of the genome assembly task that consists of untangling a large assembly graph from which a genomic sequence needs to be reconstructed. Our main motivation is to reduce human-engineered heuristics and use deep learning to develop more generalizable reconstruction techniques. Precisely, we introduce a new learning framework to train a graph convolutional network to resolve assembly graphs by finding a correct path through them. The training is supervised with a dataset generated from the resolved CHM13 human sequence and tested on assembly graphs built using real human PacBio HiFi reads. Experimental results show that a model, trained on simulated graphs generated solely from a single chromosome, is able to remarkably resolve all other chromosomes. Moreover, the model outperforms hand-crafted heuristics from a state-of-the-art \textit{de novo} assembler on the same graphs. Reconstructed chromosomes with graph networks are more accurate on nucleotide level, report lower number of contigs, higher genome reconstructed fraction and NG50/NGA50 assessment metrics.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Long-Tailed Learning Requires Feature Learning

We propose a simple data model inspired from natural data such as text or images, and use it to study the importance of learning features in order to achieve good generalization. Our data model follows a long-tailed distribution in the sense that some rare subcategories have few representatives in the training set. In this context we provide evidence that a learner succeeds if and only if it identifies the correct features, and moreover derive non-asymptotic generalization error bounds that precisely quantify the penalty that one must pay for not learning features.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

A Generalization of Transformer Networks to Graphs

We propose a generalization of transformer neural network architecture for arbitrary graphs. The original transformer was designed for Natural Language Processing (NLP), which operates on fully connected graphs representing all connections between the words in a sequence. Such architecture does not leverage the graph connectivity inductive bias, and can perform poorly when the graph topology is important and has not been encoded into the node features. We introduce a graph transformer with four new properties compared to the standard model. First, the attention mechanism is a function of the neighborhood connectivity for each node in the graph. Second, the positional encoding is represented by the Laplacian eigenvectors, which naturally generalize the sinusoidal positional encodings often used in NLP. Third, the layer normalization is replaced by a batch normalization layer, which provides faster training and better generalization performance. Finally, the architecture is extended to edge feature representation, which can be critical to tasks s.a. chemistry (bond type) or link prediction (entity relationship in knowledge graphs). Numerical experiments on a graph benchmark demonstrate the performance of the proposed graph transformer architecture. This work closes the gap between the original transformer, which was designed for the limited case of line graphs, and graph neural networks, that can work with arbitrary graphs. As our architecture is simple and generic, we believe it can be used as a black box for future applications that wish to consider transformer and graphs.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

The Transformer Network for the Traveling Salesman Problem

The Traveling Salesman Problem (TSP) is the most popular and most studied combinatorial problem, starting with von Neumann in 1951. It has driven the discovery of several optimization techniques such as cutting planes, branch-and-bound, local search, Lagrangian relaxation, and simulated annealing. The last five years have seen the emergence of promising techniques where (graph) neural networks have been capable to learn new combinatorial algorithms. The main question is whether deep learning can learn better heuristics from data, i.e. replacing human-engineered heuristics? This is appealing because developing algorithms to tackle efficiently NP-hard problems may require years of research, and many industry problems are combinatorial by nature. In this work, we propose to adapt the recent successful Transformer architecture originally developed for natural language processing to the combinatorial TSP. Training is done by reinforcement learning, hence without TSP training solutions, and decoding uses beam search. We report improved performances over recent learned heuristics with an optimal gap of 0.004% for TSP50 and 0.39% for TSP100.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Song Recommendation with Non-Negative Matrix Factorization and Graph Total Variation

This work formulates a novel song recommender system as a matrix completion problem that benefits from collaborative filtering through Non-negative Matrix Factorization (NMF) and content-based filtering via total variation (TV) on graphs. The graphs encode both playlist proximity information and song similarity, using a rich combination of audio, meta-data and social features. As we demonstrate, our hybrid recommendation system is very versatile and incorporates several well-known methods while outperforming them. Particularly, we show on real-world data that our model overcomes w.r.t. two evaluation metrics the recommendation of models solely based on low-rank information, graph-based information or a combination of both.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Source Localization on Graphs via l1 Recovery and Spectral Graph Theory

We cast the problem of source localization on graphs as the simultaneous problem of sparse recovery and diffusion kernel learning. An l1 regularization term enforces the sparsity constraint while we recover the sources of diffusion from a single snapshot of the diffusion process. The diffusion kernel is estimated by assuming the process to be as generic as the standard heat diffusion. We show with synthetic data that we can concomitantly learn the diffusion kernel and the sources, given an estimated initialization. We validate our model with cholera mortality and atmospheric tracer diffusion data, showing also that the accuracy of the solution depends on the construction of the graph from the data points.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Structured Sequence Modeling with Graph Convolutional Recurrent Networks

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by an arbitrary graph. Such structured sequences can represent series of frames in videos, spatio-temporal measurements on a network of sensors, or random walks on a vocabulary graph for natural language modeling. The proposed model combines convolutional neural networks (CNN) on graphs to identify spatial structures and RNN to find dynamic patterns. We study two possible architectures of GCRN, and apply the models to two practical problems: predicting moving MNIST data, and modeling natural language with the Penn Treebank dataset. Experiments show that exploiting simultaneously graph spatial and dynamic information about data can improve both precision and learning speed.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Enhanced Lasso Recovery on Graph

This work aims at recovering signals that are sparse on graphs. Compressed sensing offers techniques for signal recovery from a few linear measurements and graph Fourier analysis provides a signal representation on graph. In this paper, we leverage these two frameworks to introduce a new Lasso recovery algorithm on graphs. More precisely, we present a non-convex, non-smooth algorithm that outperforms the standard convex Lasso technique. We carry out numerical experiments on three benchmark graph datasets.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Robust Principal Component Analysis on Graphs

Principal Component Analysis (PCA) is the most widely used tool for linear dimensionality reduction and clustering. Still it is highly sensitive to outliers and does not scale well with respect to the number of data samples. Robust PCA solves the first issue with a sparse penalty term. The second issue can be handled with the matrix factorization model, which is however non-convex. Besides, PCA based clustering can also be enhanced by using a graph of data similarity. In this article, we introduce a new model called "Robust PCA on Graphs" which incorporates spectral graph regularization into the Robust PCA framework. Our proposed model benefits from 1) the robustness of principal components to occlusions and missing values, 2) enhanced low-rank recovery, 3) improved clustering property due to the graph smoothness assumption on the low-rank matrix, and 4) convexity of the resulting optimization problem. Extensive experiments on 8 benchmark, 3 video and 2 artificial datasets with corruptions clearly reveal that our model outperforms 10 other state-of-the-art models in its clustering and low-rank recovery tasks.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

An Incremental Reseeding Strategy for Clustering

In this work we propose a simple and easily parallelizable algorithm for multiway graph partitioning. The algorithm alternates between three basic components: diffusing seed vertices over the graph, thresholding the diffused seeds, and then randomly reseeding the thresholded clusters. We demonstrate experimentally that the proper combination of these ingredients leads to an algorithm that achieves state-of-the-art performance in terms of cluster purity on standard benchmarks datasets. Moreover, the algorithm runs an order of magnitude faster than the other algorithms that achieve comparable results in terms of accuracy. We also describe a coarsen, cluster and refine approach similar to GRACLUS and METIS that removes an additional order of magnitude from the runtime of our algorithm while still maintaining competitive accuracy.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Consistency of Cheeger and Ratio Graph Cuts

This paper establishes the consistency of a family of graph-cut-based algorithms for clustering of data clouds. We consider point clouds obtained as samples of a ground-truth measure. We investigate approaches to clustering based on minimizing objective functionals defined on proximity graphs of the given sample. Our focus is on functionals based on graph cuts like the Cheeger and ratio cuts. We show that minimizers of the these cuts converge as the sample size increases to a minimizer of a corresponding continuum cut (which partitions the ground truth measure). Moreover, we obtain sharp conditions on how the connectivity radius can be scaled with respect to the number of sample points for the consistency to hold. We provide results for two-way and for multiway cuts. Furthermore we provide numerical experiments that illustrate the results and explore the optimality of scaling in dimension two.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Matrix Completion on Graphs

The problem of finding the missing values of a matrix given a few of its entries, called matrix completion, has gathered a lot of attention in the recent years. Although the problem under the standard low rank assumption is NP-hard, Candès and Recht showed that it can be exactly relaxed if the number of observed entries is sufficiently large. In this work, we introduce a novel matrix completion model that makes use of proximity information about rows and columns by assuming they form communities. This assumption makes sense in several real-world problems like in recommender systems, where there are communities of people sharing preferences, while products form clusters that receive similar ratings. Our main goal is thus to find a low-rank solution that is structured by the proximities of rows and columns encoded by graphs. We borrow ideas from manifold learning to constrain our solution to be smooth on these graphs, in order to implicitly force row and column proximities. Our matrix recovery model is formulated as a convex non-smooth optimization problem, for which a well-posed iterative scheme is provided. We study and evaluate the proposed matrix completion on synthetic and real data, showing that the proposed structured low-rank recovery model outperforms the standard matrix completion model in many situations.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

An Adaptive Total Variation Algorithm for Computing the Balanced Cut of a Graph

We propose an adaptive version of the total variation algorithm proposed in [3] for computing the balanced cut of a graph. The algorithm from [3] used a sequence of inner total variation minimizations to guarantee descent of the balanced cut energy as well as convergence of the algorithm. In practice the total variation minimization step is never solved exactly. Instead, an accuracy parameter is specified and the total variation minimization terminates once this level of accuracy is reached. The choice of this parameter can vastly impact both the computational time of the overall algorithm as well as the accuracy of the result. Moreover, since the total variation minimization step is not solved exactly, the algorithm is not guarantied to be monotonic. In the present work we introduce a new adaptive stopping condition for the total variation minimization that guarantees monotonicity. This results in an algorithm that is actually monotonic in practice and is also significantly faster than previous, non-adaptive algorithms.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Multiclass Total Variation Clustering

Ideas from the image processing literature have recently motivated a new set of clustering algorithms that rely on the concept of total variation. While these algorithms perform well for bi-partitioning tasks, their recursive extensions yield unimpressive results for multiclass clustering tasks. This paper presents a general framework for multiclass total variation clustering that does not rely on recursion. The results greatly outperform previous total variation algorithms and compare well with state-of-the-art NMF approaches.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

Convergence of a Steepest Descent Algorithm for Ratio Cut Clustering

Unsupervised clustering of scattered, noisy and high-dimensional data points is an important and difficult problem. Tight continuous relaxations of balanced cut problems have recently been shown to provide excellent clustering results. In this paper, we present an explicit-implicit gradient flow scheme for the relaxed ratio cut problem, and prove that the algorithm converges to a critical point of the energy. We also show the efficiency of the proposed algorithm on the two moons dataset.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

Enhanced Compressed Sensing Recovery with Level Set Normals

We propose a compressive sensing algorithm that exploits geometric properties of images to recover images of high quality from few measurements. The image reconstruction is done by iterating the two following steps: 1) estimation of normal vectors of the image level curves and 2) reconstruction of an image fitting the normal vectors, the compressed sensing measurements and the sparsity constraint. The proposed technique can naturally extend to non local operators and graphs to exploit the repetitive nature of textured images in order to recover fine detail structures. In both cases, the problem is reduced to a series of convex minimization problems that can be efficiently solved with a combination of variable splitting and augmented Lagrangian methods, leading to fast and easy-to-code algorithms. Extended experiments show a clear improvement over related state-of-the-art algorithms in the quality of the reconstructed images and the robustness of the proposed method to noise, different kind of images and reduced measurements.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

TV-SVM: Total Variation Support Vector Machine for Semi-Supervised Data Classification

We introduce semi-supervised data classification algorithms based on total variation (TV), Reproducing Kernel Hilbert Space (RKHS), support vector machine (SVM), Cheeger cut, labeled and unlabeled data points. We design binary and multi-class semi-supervised classification algorithms. We compare the TV-based classification algorithms with the related Laplacian-based algorithms, and show that TV classification perform significantly better when the number of labeled data is small.

0 citations0 reviewsNo code linkedOpen access