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Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

Machine Learning · Computer Science 2023-05-24 Han Huang , Leilei Sun , Bowen Du , Weifeng Lv

In recent years, various artificial intelligence-based surrogate models have been proposed to provide rapid manufacturability predictions of material forming processes. However, traditional AI-based surrogate models, typically built with…

Machine Learning · Computer Science 2025-07-17 Yingxue Zhao , Qianyi Chen , Haoran Li , Haosu Zhou , Hamid Reza Attar , Tobias Pfaff , Tailin Wu , Nan Li

Cellular solids and micro-lattices are a class of lightweight architected materials that have been established for their unique mechanical, thermal, and acoustic properties. It has been shown that by tuning material architecture, a…

Materials Science · Physics 2024-03-12 Shengzhi Luan , Enze Chen , Joel John , Stavros Gaitanaros

Graphs provide a natural way to represent data by encoding information about objects and the relationships between them. With the ever-increasing amount of data collected and generated, locating specific patterns of relationships between…

Data Structures and Algorithms · Computer Science 2026-04-28 Tatyana Benko , Rebecca Jones , Lucas Tate

Graph deep learning has recently emerged as a powerful ML concept allowing to generalize successful deep neural architectures to non-Euclidean structured data. Such methods have shown promising results on a broad spectrum of applications…

Machine Learning · Computer Science 2022-05-16 Anees Kazi , Luca Cosmo , Seyed-Ahmad Ahmadi , Nassir Navab , Michael Bronstein

The synthesis of porous, lattice, or microstructure geometries has captured the attention of many researchers in recent years. Implicit forms, such as triply periodic minimal surfaces (TPMS) has captured a significant attention, recently,…

Materials Science · Physics 2024-08-27 Q. Y. Hong , P. Antolin , G. Elber , M. -S. Kim

In this paper, we introduce a graph matching method that can account for constraints of arbitrary order, with arbitrary potential functions. Unlike previous decomposition approaches that rely on the graph structures, we introduce a…

Computer Vision and Pattern Recognition · Computer Science 2018-02-26 D. Khuê Lê-Huu , Nikos Paragios

Geometric modelling has been a crucial component of the design process ever since the introduction of the first Computer-Aided Design (CAD) systems. Additive Manufacturing (AM) pushes design freedom to previously unachievable limits. AM…

Computational Geometry · Computer Science 2026-05-22 Nikita Letov , Yaoyao Fiona Zhao

We adapt multilevel, force-directed graph layout techniques to visualizing dynamic graphs in which vertices and edges are added and removed in an online fashion (i.e., unpredictably). We maintain multiple levels of coarseness using a…

Graphics · Computer Science 2007-12-11 Todd L. Veldhuizen

Effective information analysis generally boils down to properly identifying the structure or geometry of the data, which is often represented by a graph. In some applications, this structure may be partly determined by design constraints or…

Machine Learning · Computer Science 2016-11-07 Dorina Thanou , Xiaowen Dong , Daniel Kressner , Pascal Frossard

There is increasing focus on analyzing data represented as hypergraphs, which are better able to express complex relationships amongst entities than are graphs. Much of the critical information about hypergraph structure is available only…

Data Structures and Algorithms · Computer Science 2023-07-24 Michael G. Rawson , Audun Myers , Robert Green , Michael Robinson , Cliff Joslyn

We present a robust method to find region-level correspondences between shapes, which are invariant to changes in geometry and applicable across multiple shape representations. We generate simplified shape graphs by jointly decomposing the…

Graphics · Computer Science 2018-03-06 Yanir Kleiman , Maks Ovsjanikov

Graphs are fundamental mathematical structures used in various fields to represent data, signals and processes. In this paper, we propose a novel framework for learning/estimating graphs from data. The proposed framework includes (i)…

Machine Learning · Computer Science 2017-07-07 Hilmi E. Egilmez , Eduardo Pavez , Antonio Ortega

Graphs provide a natural representation of relational structure that arises across diverse domains. Despite this ubiquity, graph structure is typically learned in a modality- and task-isolated manner, where graph representations are…

Machine Learning · Computer Science 2026-05-27 Ziming Li , Xiaoming Wu , Zehong Wang , Jiazheng Li , Yijun Tian , Jinhe Bi , Yunpu Ma , Yanfang Ye , Chuxu Zhang

The vertices of a finite state system are usually a subset of the natural numbers. Most algorithms relative to these systems only use this fact to select vertices. For infinite state systems, however, the situation is different: in…

Formal Languages and Automata Theory · Computer Science 2009-11-18 Christophe Morvan

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

Strain engineering of graphene takes advantage of one of the most dramatic responses of Dirac electrons enabling their manipulation via strain-induced pseudo-magnetic fields. Numerous theoretically proposed devices, such as resonant…

Mesoscale and Nanoscale Physics · Physics 2020-06-24 R. Banerjee , V. -H. Nguyen , T. Granzier-Nakajima , L. Pabbi , A. Lherbier , A. R. Binion , J. -C. Charlier , M. Terrones , E. W. Hudson

With the development of graph applications, generative models for graphs have been more crucial. Classically, stochastic models that generate graphs with a pre-defined probability of edges and nodes have been studied. Recently, some models…

Machine Learning · Computer Science 2023-04-07 Shohei Nakazawa , Yoshiki Sato , Kenji Nakagawa , Sho Tsugawa , Kohei Watabe

Lattice Hamiltonian systems underpin models across condensed matter, nonlinear optics, and biophysics, yet learning their dynamics from data is obstructed by two unknowns: the interaction topology and whether node dynamics are homogeneous.…

Machine Learning · Computer Science 2026-04-28 Ru Geng , Panayotis Kevrekidis , Yixian Gao , Hong-Kun Zhang , Jian Zu

Detecting unusual patterns in graph data is a crucial task in data mining. However, existing methods face challenges in consistently achieving satisfactory performance and often lack interpretability, which hinders our understanding of…

Machine Learning · Computer Science 2024-06-28 Yifei Yang , Peng Wang , Xiaofan He , Dongmian Zou