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In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a…

Data Structures and Algorithms · Computer Science 2026-04-14 Noé Demange , Yann Strozecki , Sandrine Vial

Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…

Nature evolves structures like honeycombs at optimized performance with limited material. These efficient structures can be artificially created with the collaboration of structural topology optimization and additive manufacturing. However,…

Computational Engineering, Finance, and Science · Computer Science 2023-03-22 Shengze Zhong , Parinya Punpongsanon , Daisuke Iwai , Kosuke Sato

Temporal networks are essential for modeling and understanding systems whose behavior varies in time, from social interactions to biological systems. Often, however, real-world data are prohibitively expensive to collect in a large scale or…

Social and Information Networks · Computer Science 2023-08-23 Antonio Longa , Giulia Cencetti , Sune Lehmann , Andrea Passerini , Bruno Lepri

Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be controlled in a multi-parameter space, which usually requires a…

Applied Physics · Physics 2020-03-31 Lars Banko , Yury Lysogorskiy , Dario Grochla , Dennis Naujoks , Ralf Drautz , Alfred Ludwig

Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…

Materials Science · Physics 2025-04-18 Salem Mosbah , Rodrigo Gómez Vázquez , Constantin Zenz , Damien Tourret , Andreas Otto

Unstructured pruning has the limitation of dealing with the sparse and irregular weights. By contrast, structured pruning can help eliminate this drawback but it requires complex criterion to determine which components to be pruned. To this…

Computer Vision and Pattern Recognition · Computer Science 2022-05-04 Weichao Lan , Yiu-ming Cheung , Juyong Jiang

This paper proposes an approach to content-preserving stitching of images with regular boundary constraints, which aims to stitch multiple images to generate a panoramic image with regular boundary. Existing methods treat image stitching…

Graphics · Computer Science 2019-02-12 Yun Zhang , Yu-Kun Lai , Fang-Lue Zhang

Austenitic 347H stainless steel offers superior mechanical properties and corrosion resistance required for extreme operating conditions such as high temperature. The change in microstructure due to composition and process variations is…

Real time application of deep learning algorithms is often hindered by high computational complexity and frequent memory accesses. Network pruning is a promising technique to solve this problem. However, pruning usually results in irregular…

Neural and Evolutionary Computing · Computer Science 2015-12-31 Sajid Anwar , Kyuyeon Hwang , Wonyong Sung

A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…

Materials Science · Physics 2023-04-21 Samir El Shawish , Timon Mede

In this paper we report a new promising idea on the design and manufacturing of ply composite structures, tailored to exhibit maximum stiffness under given weight constraints and loading conditions. It is based on the idea behind an…

Computational Physics · Physics 2020-02-26 Igor A. Ostanin

We introduce a pruning algorithm that provably sparsifies the parameters of a trained model in a way that approximately preserves the model's predictive accuracy. Our algorithm uses a small batch of input points to construct a data-informed…

Machine Learning · Computer Science 2021-03-16 Cenk Baykal , Lucas Liebenwein , Igor Gilitschenski , Dan Feldman , Daniela Rus

Stochastic optimization algorithms update models with cheap per-iteration costs sequentially, which makes them amenable for large-scale data analysis. Such algorithms have been widely studied for structured sparse models where the sparsity…

Machine Learning · Computer Science 2019-05-10 Baojian Zhou , Feng Chen , Yiming Ying

Despite the rapidly evolving field of computational electromagnetics, few open-source tools have managed to tackle the problem of automatic mesh generation for properly discretizing the problem of interest into a finite set of elements…

Signal Processing · Electrical Eng. & Systems 2022-09-22 Apostolos Spanakis-Misirlis

Rate of grain growth, which aides in achieving desired properties in polycrystalline materials, is conventionally estimated by measuring the size of grains and tracking its change in micrographs reflecting the temporal evolution. Techniques…

Materials Science · Physics 2024-06-17 Manoj Prabakar , P G Kubendran Amos

Semantic segmentation of microscopy images is a critical task for high-throughput materials characterisation, yet its automation is severely constrained by the prohibitive cost, subjectivity, and scarcity of expert-annotated data. While…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Salma Zahran , Zhou Ao , Zhengyang Zhang , Chen Chi , Chenchen Yuan , Yanming Wang

In a self-organizing particle system, an abstraction of programmable matter, simple computational elements called particles with limited memory and communication self-organize to solve system-wide problems of movement, coordination, and…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-12-04 Marta Andrés Arroyo , Sarah Cannon , Joshua J. Daymude , Dana Randall , Andréa W. Richa

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Materials Science · Physics 2021-07-16 Minyi Dai , Mehmet F. Demirel , Yingyu Liang , Jia-Mian Hu

Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…

Materials Science · Physics 2026-02-12 Omar Hussein , Yuri Mishin