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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…

Computational Physics · Physics 2020-06-11 Vadim Korolev , Artem Mitrofanov , Alexandru Korotcov , Valery Tkachenko

Pressure and flow estimation in Water Distribution Networks (WDN) allows water management companies to optimize their control operations. For many years, mathematical simulation tools have been the most common approach to reconstructing an…

Machine Learning · Computer Science 2024-07-11 Huy Truong , Andrés Tello , Alexander Lazovik , Victoria Degeler

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the…

Machine Learning · Statistics 2024-01-10 Jase Clarkson

Network modeling is a key enabler to achieve efficient network operation in future self-driving Software-Defined Networks. However, we still lack functional network models able to produce accurate predictions of Key Performance Indicators…

Networking and Internet Architecture · Computer Science 2021-06-15 Krzysztof Rusek , José Suárez-Varela , Paul Almasan , Pere Barlet-Ros , Albert Cabellos-Aparicio

Automatic building extraction from optical imagery remains a challenge due to, for example, the complexity of building shapes. Semantic segmentation is an efficient approach for this task. The latest development in deep convolutional neural…

Computer Vision and Pattern Recognition · Computer Science 2019-11-11 Yilei Shi , Qingyu Li , Xiao Xiang Zhu

Graph Neural Networks (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging…

Machine Learning · Computer Science 2024-11-01 Federico Nardi , Jinpei Han , Shlomi Haar , A. Aldo Faisal

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the…

Materials Science · Physics 2023-05-24 Nicolas Bertin , Fei Zhou

Simulating the complex interactions between soft tissues and rigid anatomy is critical for applications in surgical training, planning, and robotic-assisted interventions. Traditional Finite Element Method (FEM)-based simulations, while…

Robotics · Computer Science 2025-08-05 Xintian Yuan , Yunke Ao , Boqi Chen , Philipp Fuernstahl

This paper addresses the limitations of multi-node perception and delayed scheduling response in distributed systems by proposing a GNN-based multi-node collaborative perception mechanism. The system is modeled as a graph structure.…

Machine Learning · Computer Science 2025-05-23 Wenxuan Zhu , Qiyuan Wu , Tengda Tang , Renzi Meng , Sheng Chai , Xuehui Quan

Signed graphs allow for encoding positive and negative relations between nodes and are used to model various online activities. Node representation learning for signed graphs is a well-studied task with important applications such as sign…

Machine Learning · Computer Science 2024-12-19 Andrin Rehmann , Alexandre Bovet

This paper presents a machine learning-based framework for topology optimization of self-supporting structures, specifically tailored for additive manufacturing (AM). By employing a graph neural network (GNN) that acts as a neural field…

Computational Engineering, Finance, and Science · Computer Science 2025-08-27 Alireza Tabarraei , Saquib Ahmad Bhuiyan

We present a novel, and effective, approach to achieve optimal mesh relocation in finite element methods (FEMs). The cost and accuracy of FEMs is critically dependent on the choice of mesh points. Mesh relocation (r-adaptivity) seeks to…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Hardware Architecture · Computer Science 2021-12-28 Zhihui Zhang , Jingwen Leng , Lingxiao Ma , Youshan Miao , Chao Li , Minyi Guo

In robotics, it's crucial to understand object deformation during tactile interactions. A precise understanding of deformation can elevate robotic simulations and have broad implications across different industries. We introduce a method…

Computer Vision and Pattern Recognition · Computer Science 2024-02-07 Mahdi Saleh , Michael Sommersperger , Nassir Navab , Federico Tombari

Graph structural information such as topologies or connectivities provides valuable guidance for graph convolutional networks (GCNs) to learn nodes' representations. Existing GCN models that capture nodes' structural information weight in-…

Machine Learning · Computer Science 2021-07-22 Yunxiang Zhao , Jianzhong Qi , Qingwei Liu , Rui Zhang

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

Machine Learning · Computer Science 2019-06-28 KiJung Yoon , Renjie Liao , Yuwen Xiong , Lisa Zhang , Ethan Fetaya , Raquel Urtasun , Richard Zemel , Xaq Pitkow

We propose a learning framework to find the representation of a robot's kinematic structure and motion embedding spaces using graph neural networks (GNN). Finding a compact and low-dimensional embedding space for complex phenomena is a key…

Robotics · Computer Science 2023-02-01 J. Taery Kim , Jeongeun Park , Sungjoon Choi , Sehoon Ha

Accurate real-time modeling of multi-body dynamical systems is essential for enabling digital twin applications across industries. While many data-driven approaches aim to learn system dynamics, jointly predicting internal loads and system…

Machine Learning · Computer Science 2025-11-20 Vinay Sharma , Rémi Tanguy Oddon , Pietro Tesini , Jens Ravesloot , Cees Taal , Olga Fink

Finite element modeling is a well-established tool for structural analysis, yet modeling complex structures often requires extensive pre-processing, significant analysis effort, and considerable time. This study addresses this challenge by…

Graph neural networks (GNNs) have demonstrated significant promise in modelling relational data and have been widely applied in various fields of interest. The key mechanism behind GNNs is the so-called message passing where information is…

Machine Learning · Computer Science 2023-10-31 Andi Han , Dai Shi , Lequan Lin , Junbin Gao