arXiv subjects

Thomas Daniel

Publications and source records attributed to Thomas Daniel.

7 recordsLinked to original sources

arXiv2025

PLAID: A Unified Data Model for Machine Learning on Heterogeneous Physics Simulations

Machine learning-based surrogate models have emerged as a powerful tool to accelerate simulation-driven scientific workflows, but their adoption is limited by the lack of large-scale, diverse, and standardized datasets for physics-based simulations. Existing benchmarks often focus on narrow domains or rely on simplified data models, and fail to capture the heterogeneity arising from variable geometries, meshes, and topologies, which is critical for assessing generalization in realistic settings. We introduce PLAID (Physics-Learning AI Data model), a unified and extensible data layer for heterogeneous physics simulations. It preserves the full complexity of simulation data while enabling efficient and scalable machine learning workflows, together with a library for dataset construction and manipulation~(\href{https://github.com/PLAID-lib/plaid}{github.com/PLAID-lib/plaid}). We release six datasets covering structural mechanics and computational fluid dynamics, designed to reflect realistic industrial scenarios and provide standardized benchmarks. The framework includes reproducible evaluation protocols and is integrated with Hugging Face to enable open, community-driven benchmarking with active user participation (\href{https://huggingface.co/PLAIDcompetitions}{huggingface.co/PLAIDcompetitions}).

cs.LG↗

arXiv2025

BondMatcher: H-Bond Stability Analysis in Molecular Systems

This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of water hexamers (the so-called Ring, Book, Cage and Prism), generated by distorting their equilibrium geometry under various structural perturbations, modeling the natural dynamic behavior of molecular systems. Second, we present a new stability measure, called bond occurrence rate, associating each bond path present at equilibrium with its rate of occurrence within the input ensemble. We also provide an algorithm, called BondMatcher, for its automatic computation, based on a tailored, geometry-aware partial isomorphism estimation between the extremum graphs of the considered electron densities. Our new stability measure allows for the automatic identification of densities lacking H-bond paths, enabling further visual inspections. Specifically, the topological analysis enabled by our framework corroborates experimental observations and provides refined geometrical criteria for characterizing the disappearance of H-bond paths. Our electron density database and our C++ implementation are available at this address: https://github.com/thom-dani/BondMatcher.

cs.LG↗

arXiv2022

Pruning deep neural networks generates a sparse, bio-inspired nonlinear controller for insect flight

Insect flight is a strongly nonlinear and actuated dynamical system. As such, strategies for understanding its control have typically relied on either model-based methods or linearizations thereof. Here we develop a framework that combines model predictive control on an established flight dynamics model and deep neural networks (DNN) to create an efficient method for solving the inverse problem of flight control. We turn to natural systems for inspiration since they inherently demonstrate network pruning with the consequence of yielding more efficient networks for a specific set of tasks. This bio-inspired approach allows us to leverage network pruning to optimally sparsify a DNN architecture in order to perform flight tasks with as few neural connections as possible, however, there are limits to sparsification. Specifically, as the number of connections falls below a critical threshold, flight performance drops considerably. We develop sparsification paradigms and explore their limits for control tasks. Monte Carlo simulations also quantify the statistical distribution of network weights during pruning given initial random weights of the DNNs. We demonstrate that on average, the network can be pruned to retain approximately 7% of the original network weights, with statistical distributions quantified at each layer of the network. Overall, this work shows that sparsely connected DNNs are capable of predicting the forces required to follow flight trajectories. Additionally, sparsification has sharp performance limits.

q-bio.QM↗

arXiv2021

Optimal piecewise linear data compression for solutions of parametrized partial differential equations

Model order reduction has been extensively studied over the last two decades. Projection-based methods such as the Proper Orthogonal Decomposition and the Reduced Basis Method enjoy the important advantages of Galerkin methods in the derivation of the reduced problem, but are limited to linear data compression for which the reduced solution is sought as a linear combination of spatial modes. Nonlinear data compression must be used when the solution manifold is not embedded in a low-dimensional subspace. Early methods involve piecewise linear data compression, by constructing a dictionary of reduced-order models tailored to a partition of the solution manifold. In this work, we introduce the concept of optimal partition of the solution manifold in terms of normalized Kolmogorov widths, and prove that the optimal partitions can be found by means of a representative-based clustering algorithm using the sine dissimilarity measure on the solution manifold.

math.NA↗

arXiv2021

Uncertainty quantification for industrial design using dictionaries of reduced order models

We consider the dictionary-based ROM-net (Reduced Order Model) framework [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced modeling and Simulation in Engineering Sciences 7 (16), 2020] and summarize the underlying methodologies and their recent improvements. The main contribution of this work is the application of the complete workflow to a real-life industrial model of an elastoviscoplastic high-pressure turbine blade subjected to thermal, centrifugal and pressure loadings, for the quantification of the uncertainty on dual quantities (such as the accumulated plastic strain and the stress tensor), generated by the uncertainty on the temperature loading field. The dictionary-based ROM-net computes predictions of dual quantities of interest for 1008 Monte Carlo draws of the temperature loading field in 2 hours and 48 minutes, which corresponds to a speedup greater than 600 with respect to a reference parallel solver using domain decomposition, with a relative error in the order of 2%. Another contribution of this work consists in the derivation of a meta-model to reconstruct the dual quantities of interest over the complete mesh from their values on the reduced integration points.

stat.ML↗

arXiv2021

Physics-informed cluster analysis and a priori efficiency criterion for the construction of local reduced-order bases

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov $N$-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

math.NA↗

arXiv2021

Data augmentation and feature selection for automatic model recommendation in computational physics

Classification algorithms have recently found applications in computational physics for the selection of numerical methods or models adapted to the environment and the state of the physical system. For such classification tasks, labeled training data come from numerical simulations and generally correspond to physical fields discretized on a mesh. Three challenging difficulties arise: the lack of training data, their high dimensionality, and the non-applicability of common data augmentation techniques to physics data. This article introduces two algorithms to address these issues, one for dimensionality reduction via feature selection, and one for data augmentation. These algorithms are combined with a wide variety of classifiers for their evaluation. When combined with a stacking ensemble made of six multilayer perceptrons and a ridge logistic regression, they enable reaching an accuracy of 90% on our classification problem for nonlinear structural mechanics.

stat.ML↗