Related papers: GrainGNN: A dynamic graph neural network for predi…

A highly efficient simulation model for 2D and 3D grain growth and recrystallization was developed based on the level-set method. The model introduces modern computational concepts to achieve excellent performance on parallel computer…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…

Graph Neural Networks (GNNs) have been widely adopted due to their strong performance. However, GNN training often relies on expensive, high-performance computing platforms, limiting accessibility for many tasks. Profiling of representative…

Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Graph neural networks (GNNs) have demonstrated superior performance in collaborative recommendation through their ability to conduct high-order representation smoothing, effectively capturing structural information within users' interaction…

The growing use of composite materials in engineering applications has accelerated the demand for computational methods to accurately predict their complex behavior. Multiscale modeling based on computational homogenization is a potentially…

Graph Neural Networks (GNNs) excel at learning from structured data, yet fairness in regression tasks remains underexplored. Existing approaches mainly target classification and representation-level debiasing, which cannot fully address the…

In many cutting-edge applications, high-fidelity computational models prove to be too slow for practical use and are therefore replaced by much faster surrogate models. Recently, deep learning techniques have increasingly been utilized to…

Full-batch training on Graph Neural Networks (GNN) to learn the structure of large graphs is a critical problem that needs to scale to hundreds of compute nodes to be feasible. It is challenging due to large memory capacity and bandwidth…

We present distributed algorithms for training dynamic Graph Neural Networks (GNN) on large scale graphs spanning multi-node, multi-GPU systems. To the best of our knowledge, this is the first scaling study on dynamic GNN. We devise…

We introduce a novel Dynamic Graph Neural Network (DGNN) architecture for solving conditional $m$-steps ahead forecasting problems in temporal financial networks. The proposed DGNN is validated on simulated data from a temporal financial…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Graph Neural Networks (GNNs) have achieved state-of-the-art (SOTA) performance in diverse domains. However, training GNNs on large-scale graphs poses significant challenges due to high memory demands and significant communication overhead…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Graph neural networks (GNNs) have shown significant success in learning graph representations. However, recent studies reveal that GNNs often fail to outperform simple MLPs on heterophilous graph tasks, where connected nodes may differ in…

In many real world applications, data are characterized by a complex structure, that can be naturally encoded as a graph. In the last years, the popularity of deep learning techniques has renewed the interest in neural models able to…

Recent deep learning models have moved beyond low-dimensional regular grids such as image, video, and speech, to high-dimensional graph-structured data, such as social networks, brain connections, and knowledge graphs. This evolution has…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…