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Modeling stiff partial differential equations (PDEs) with sharp gradients remains a significant challenge for scientific machine learning. While Physics-Informed Neural Networks (PINNs) struggle with spectral bias and slow training times,…

Machine learning (ML) techniques have recently gained significant attention for solving compliance minimization (CM) problems. However, these methods typically provide poor feature boundaries, are very expensive, and lack a systematic…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

We present a novel machine learning approach for data assimilation applied in fluid mechanics, based on adjoint-optimization augmented by Graph Neural Networks (GNNs) models. We consider as baseline the Reynolds-Averaged Navier-Stokes…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph neural networks (GNNs) have been extensively studied for prediction tasks on graphs. As pointed out by recent studies, most GNNs assume local homophily, i.e., strong similarities in local neighborhoods. This assumption however limits…

Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general…

Preconditioning is at the heart of iterative solutions of large, sparse linear systems of equations in scientific disciplines. Several algebraic approaches, which access no information beyond the matrix itself, are widely studied and used,…

The validity of estimation and smoothing parameter selection for the wide class of generalized additive models for location, scale and shape (GAMLSS) relies on the correct specification of a likelihood function. Deviations from such…

Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathway to overcome this limited data availability is to use the…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over graph-structured data, yet recent studies have shown that their performance gains are beginning to plateau. In many cases, well-established models such as GCN and…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Foundation models, such as Large Language Models (LLMs) or Large Vision Models (LVMs), have emerged as one of the most powerful tools in the respective fields. However, unlike text and image data, graph data do not have a definitive…

Graph Network Simulators (GNSs) have emerged as powerful surrogates for complex physics-based simulation, offering inherent differentiability and orders-of-magnitude speedups over traditional solvers. However, GNSs typically assume access…

Pre-trained graph models (PGMs) aim to capture transferable inherent structural properties and apply them to different downstream tasks. Similar to pre-trained language models, PGMs also inherit biases from human society, resulting in…

Recently, graph neural networks (GNNs) have shown prominent performance in graph representation learning by leveraging knowledge from both graph structure and node features. However, most of them have two major limitations. First, GNNs can…

Detecting and quantifying products of cellular metabolism using Mass Spectrometry (MS) has already shown great promise in many biological and biomedical applications. The biggest challenge in metabolomics is annotation, where measured…