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The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…

Molecular Networks · Quantitative Biology 2025-06-17 Adittya Pal , Rolf Fagerberg , Jakob Lykke Andersen , Christoph Flamm , Peter Dittrich , Daniel Merkle

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

Applied Physics · Physics 2021-08-24 Eshan Joshi , Samuel Somuyiwa , Hossein Z. Jooya

Problems in scientific computing, such as distributing large sparse matrix operations, have analogous formulations as hypergraph partitioning problems. A hypergraph is a generalization of a traditional graph wherein "hyperedges" may connect…

Data Structures and Algorithms · Computer Science 2022-06-16 Justin Sybrandt , Ruslan Shaydulin , Ilya Safro

An intense activity is nowadays devoted to the definition of models capturing the properties of complex networks. Among the most promising approaches, it has been proposed to model these graphs via their clique incidence bipartite graphs.…

Discrete Mathematics · Computer Science 2021-03-09 Matthieu Latapy , Thi Ha Duong Phan , Christophe Crespelle , Thanh Qui Nguyen

Graph pattern matching algorithms to handle million-scale dynamic graphs are widely used in many applications such as social network analytics and suspicious transaction detections from financial networks. On the other hand, the computation…

Databases · Computer Science 2019-07-10 Hiroki Kanezashi , Toyotaro Suzumura , Dario Garcia-Gasulla , Min-hwan Oh , Satoshi Matsuoka

The benefits of a recently proposed method to approximate hard optimization problems are demonstrated on the graph partitioning problem. The performance of this new method, called Extremal Optimization, is compared to Simulated Annealing in…

Statistical Mechanics · Physics 2009-10-31 S. Boettcher

We associate all small subgraph counting problems with a systematic graph encoding/representation system which makes a coherent use of graphlet structures. The system can serve as a unified foundation for studying and connecting many…

Discrete Mathematics · Computer Science 2021-03-22 Dimitris Floros , Nikos Pitsianis , Xiaobai Sun

Given a graph $G$, the maximal induced subgraphs problem asks to enumerate all maximal induced subgraphs of $G$ that belong to a certain hereditary graph class. While its optimization version, known as the minimum vertex deletion problem in…

Data Structures and Algorithms · Computer Science 2020-04-22 Yixin Cao

HyperAggregation is a hypernetwork-based aggregation function for Graph Neural Networks. It uses a hypernetwork to dynamically generate weights in the size of the current neighborhood, which are then used to aggregate this neighborhood.…

Machine Learning · Computer Science 2024-07-17 Nicolas Lell , Ansgar Scherp

A local algorithm is a distributed algorithm that completes after a constant number of synchronous communication rounds. We present local approximation algorithms for the minimum dominating set problem and the maximum matching problem in…

Distributed, Parallel, and Cluster Computing · Computer Science 2010-02-02 Matti Åstrand , Valentin Polishchuk , Joel Rybicki , Jukka Suomela , Jara Uitto

Given a hypergraph $H$, the Minimum Connectivity Inference problem asks for a graph on the same vertex set as $H$ with the minimum number of edges such that the subgraph induced by every hyperedge of $H$ is connected. This problem has…

Data Structures and Algorithms · Computer Science 2019-08-27 Édouard Bonnet , Diana-Elena Fălămaş , Rémi Watrigant

We study an issue commonly seen with graph data analysis: many real-world complex systems involving high-order interactions are best encoded by hypergraphs; however, their datasets often end up being published or studied only in the form of…

Social and Information Networks · Computer Science 2022-11-28 Yanbang Wang , Jon Kleinberg

Hyperparameter optimization can be formulated as a bilevel optimization problem, where the optimal parameters on the training set depend on the hyperparameters. We aim to adapt regularization hyperparameters for neural networks by fitting…

Machine Learning · Computer Science 2019-03-08 Matthew MacKay , Paul Vicol , Jon Lorraine , David Duvenaud , Roger Grosse

Detecting and analyzing the local environment is crucial for investigating the dynamical processes of crystal nucleation and shape colloidal particle self-assembly. Recent developments in machine learning provide a promising avenue for…

Soft Condensed Matter · Physics 2023-12-20 Shih-Kuang , Lee , Sun-Ting Tsai , Sharon Glotzer

We present multiscale graph-based reduction algorithms for upscaling heterogeneous and anisotropic diffusion problems. The proposed coarsening approaches begin by constructing a partitioning of the computational domain into a set of…

Numerical Analysis · Mathematics 2025-10-14 Maria Vasilyeva , James Brannick , Ben S. Southworth

The Influence Maximization (IM) problem is a well-known NP-hard combinatorial problem over graphs whose goal is to find the set of nodes in a network that spreads influence at most. Among the various methods for solving the IM problem,…

Social and Information Networks · Computer Science 2024-05-17 Stefano Genetti , Eros Ribaga , Elia Cunegatti , Quintino Francesco Lotito , Giovanni Iacca

In this paper, it is shown that an auto-encoder using optimal reconstruction significantly outperforms a conventional auto-encoder. Optimal reconstruction uses the conditional mean of the input given the features, under a maximum entropy…

Machine Learning · Computer Science 2021-04-16 Paul M Baggenstoss

Multiresolution analysis and matrix factorization are foundational tools in computer vision. In this work, we study the interface between these two distinct topics and obtain techniques to uncover hierarchical block structure in symmetric…

Computer Vision and Pattern Recognition · Computer Science 2017-05-17 Vamsi K. Ithapu , Risi Kondor , Sterling C. Johnson , Vikas Singh

In the recent years, high energy physics discoveries have been driven by the increasing of luminosity and/or detector granularity. This evolution gives access to bigger statistics and data samples, but can make it hard to process results…

High Energy Physics - Experiment · Physics 2025-02-07 Matthieu Melennec , Shamik Ghosh , Frédéric Magniette

Topological mapping of a large physical system on a graph, and its decomposition using universal measures is proposed. We find inherent limits to the potential for optimization of a given system and its approximate representations by…

Social and Information Networks · Computer Science 2015-02-10 Vladan Mlinar