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Graph Neural Networks (GNNs) have been extensively used for mining graph-structured data with impressive performance. However, because these traditional GNNs do not distinguish among various downstream tasks, embeddings embedded by them are…

Machine Learning · Computer Science 2024-09-20 Jianpeng Chen , Yujing Wang , Ming Zeng , Zongyi Xiang , Bitan Hou , Yunhai Tong , Ole J. Mengshoel , Yazhou Ren

Graph neural networks have been shown to achieve excellent performance for several crucial tasks in particle physics, such as charged particle tracking, jet tagging, and clustering. An important domain for the application of these networks…

We present the Topology Transformation Equivariant Representation learning, a general paradigm of self-supervised learning for node representations of graph data to enable the wide applicability of Graph Convolutional Neural Networks…

Machine Learning · Computer Science 2021-12-03 Xiang Gao , Wei Hu , Guo-Jun Qi

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Chemical Physics · Physics 2023-12-22 Junwu Chen , Philippe Schwaller

A variety of modeling techniques have been developed in the past decade to reduce the computational expense and improve the accuracy of modeling. In this study, a new framework of modeling is suggested. Compared with other popular methods,…

Machine Learning · Computer Science 2018-09-06 Yu Li , Hu Wang , Kangjia Mo , Tao Zeng

We have developed a convolutional neural network (CNN) to reconstruct the shape of irregular rough particles from their interferometric images. The CNN is based on a UNET architecture with residual block modules. The database has been…

Computer Vision and Pattern Recognition · Computer Science 2024-08-08 Alexis Abad , Alexandre Poux , Alexis Boulet , Marc Brunel

We present an approach to inform the reconstruction of a surface from a point scan through topological priors. The reconstruction is based on basis functions which are optimized to provide a good fit to the point scan while satisfying…

Computational Geometry · Computer Science 2021-09-17 Rickard Brüel-Gabrielsson , Vignesh Ganapathi-Subramanian , Primoz Skraba , Leonidas J. Guibas

This paper proposes a brain-inspired approach to quantum machine learning with the goal of circumventing many of the complications of other approaches. The fact that quantum processes are unitary presents both opportunities and challenges.…

Machine Learning · Computer Science 2019-05-16 Bruce MacLennan

Feature space is an environment where data points are vectorized to represent the original dataset. Reconstructing a good feature space is essential to augment the AI power of data, improve model generalization, and increase the…

Machine Learning · Computer Science 2024-11-11 Wangyang Ying , Haoyue Bai , Kunpeng Liu , Yanjie Fu

Following the success of Word2Vec embeddings, graph embeddings (GEs) have gained substantial traction. GEs are commonly generated and evaluated extrinsically on downstream applications, but intrinsic evaluations of the original graph…

Machine Learning · Computer Science 2023-09-06 Hong Yung Yip , Chidaksh Ravuru , Neelabha Banerjee , Shashwat Jha , Amit Sheth , Aman Chadha , Amitava Das

In this article, we define and study a geometry and an order on the set of partitions of an even number of objects. One of the definitions involves the partition algebra, a structure of algebra on the set of such partitions depending on an…

Combinatorics · Mathematics 2016-11-01 Franck Gabriel

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…

Network theory has proven to be a powerful tool in describing and analyzing systems by modelling the relations between their constituent objects. In recent years great progress has been made by augmenting `traditional' network theory.…

Data Analysis, Statistics and Probability · Physics 2016-06-03 Dominik Traxl , Niklas Boers , Jürgen Kurths

Graph neural networks (GNNs) have demonstrated a significant success in various graph learning tasks, from graph classification to anomaly detection. There recently has emerged a number of approaches adopting a graph pooling operation…

Machine Learning · Computer Science 2023-03-28 Yuzhou Chen , Yulia R. Gel

Topological features based on persistent homology capture high-order structural information so as to augment graph neural network methods. However, computing extended persistent homology summaries remains slow for large and dense graphs and…

Machine Learning · Computer Science 2022-11-16 Zuoyu Yan , Tengfei Ma , Liangcai Gao , Zhi Tang , Yusu Wang , Chao Chen

Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…

Machine Learning · Computer Science 2023-05-31 Adam Machowczyk , Reiko Heckel

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Machine Learning · Computer Science 2022-11-28 Hatem Helal , Jesun Firoz , Jenna Bilbrey , Mario Michael Krell , Tom Murray , Ang Li , Sotiris Xantheas , Sutanay Choudhury

While convolutional neural networks (CNNs) have recently made great strides in supervised classification of data structured on a grid (e.g. images composed of pixel grids), in several interesting datasets, the relations between features can…

Machine Learning · Computer Science 2018-11-02 Shrey Gadiya , Deepak Anand , Amit Sethi

With the rising interest in graph representation learning, a variety of approaches have been proposed to effectively capture a graph's properties. While these approaches have improved performance in graph machine learning tasks compared to…

Machine Learning · Computer Science 2019-10-09 Antonia Gogoglou , C. Bayan Bruss , Keegan E. Hines

Precise reconstruction of top quark properties is a challenging task at the Large Hadron Collider due to combinatorial backgrounds and missing information. We introduce a physics-informed neural network architecture called the Covariant…

High Energy Physics - Phenomenology · Physics 2023-07-05 Shikai Qiu , Shuo Han , Xiangyang Ju , Benjamin Nachman , Haichen Wang