Related papers: Bayesian Mesh Optimization for Graph Neural Networ…

Gaussian graphical models are widely used to infer dependence structures. Bayesian methods are appealing to quantify uncertainty associated with structural learning, i.e., the plausibility of conditional independence statements given the…

We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution operator of an atomistic system. Unlike conventional…

We study data-driven representations for three-dimensional triangle meshes, which are one of the prevalent objects used to represent 3D geometry. Recent works have developed models that exploit the intrinsic geometry of manifolds and…

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

In recent years, the use of machine learning-based surrogate models for computational fluid dynamics (CFD) simulations has emerged as a promising technique for reducing the computational cost associated with engine design optimization.…

This paper deals with surrogate modelling of a computer code output in a hierarchical multi-fidelity context, i.e., when the output can be evaluated at different levels of accuracy and computational cost. Using observations of the output at…

Parametric shape optimization aims at minimizing an objective function f(x) where x are CAD parameters. This task is difficult when f is the output of an expensive-to-evaluate numerical simulator and the number of CAD parameters is large.…

Bayesian optimization (BO) has demonstrated potential for optimizing control performance in data-limited settings, especially for systems with unknown dynamics or unmodeled performance objectives. The BO algorithm efficiently trades-off…

Bayesian Optimization is a popular tool for tuning algorithms in automatic machine learning (AutoML) systems. Current state-of-the-art methods leverage Random Forests or Gaussian processes to build a surrogate model that predicts algorithm…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Neurons exhibit intricate geometries within their neurite networks, which play a crucial role in processes such as signaling and nutrient transport. Accurate simulation of material transport in the networks is essential for understanding…

Multiscale computational modelling is challenging due to the high computational cost of direct numerical simulation by finite elements. To address this issue, concurrent multiscale methods use the solution of cheaper macroscale surrogates…

Numerical simulation of multi-phase fluid dynamics in porous media is critical to a variety of geoscience applications. Data-driven surrogate models using Convolutional Neural Networks (CNNs) have shown promise but are constrained to…

This study aims to predict the spatio-temporal evolution of physical quantities observed in multi-layered display panels subjected to the drop impact of a ball. To model these complex interactions, graph neural networks have emerged as…

Graph neural networks have emerged as a promising approach for the analysis of non-Euclidean data such as meshes. In medical imaging, mesh-like data plays an important role for modelling anatomical structures, and shape classification can…

This paper explores how graph neural networks (GNNs) can be used to enhance visual scene understanding and surgical skill assessment. By using GNNs to analyze the complex visual data of surgical procedures represented as graph structures,…

Network structure optimization is a fundamental task in complex network analysis. However, almost all the research on Bayesian optimization is aimed at optimizing the objective functions with vectorial inputs. In this work, we first present…

The prediction of upcoming events in industrial processes has been a long-standing research goal since it enables optimization of manufacturing parameters, planning of equipment maintenance and more importantly prediction and eventually…

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Generative adversarial networks, which can generate metasurfaces based on a training set of high performance device layouts, have the potential to significantly reduce the computational cost of the metasurface design process. However, basic…