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Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…

Materials Science · Physics 2021-07-20 Alexandre Boulle , Alain Chartier , Aurélien Debelle , Xin Jin , Jean-Paul Crocombette

Here we demonstrate the first biochemistry-agnostic approach to map evolutionary relationships at the molecular scale, allowing the construction of phylogenetic models using mass spectrometry (MS) and Assembly Theory (AT) without…

Populations and Evolution · Quantitative Biology 2025-07-22 Amit Kahana , Alasdair MacLeod , Hessam Mehr , Abhishek Sharma , Emma Carrick , Michael Jirasek , Sara Walker , Leroy Cronin

Inspired by recent successes using single-stranded DNA tiles to produce complex structures, we develop a two-step coarse-graining approach that uses detailed thermodynamic calculations with oxDNA, a nucleotide-based model of DNA, to…

Soft Condensed Matter · Physics 2018-04-09 Pedro Fonseca , Flavio Romano , John S. Schreck , Thomas E. Ouldridge , Jonathan P. K. Doye , Ard A. Louis

A key ingredient for semi-analytic models (SAMs) of galaxy formation is the mass assembly history of haloes, encoded in a tree structure. The most commonly used method to construct halo merger histories is based on the outcomes of…

Astrophysics of Galaxies · Physics 2022-06-28 Sandra Robles , Jonathan S. Gómez , Adín Ramírez Rivera , Nelson D. Padilla , Diego Dujovne

Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study, we explore the possibility…

Materials Science · Physics 2017-02-08 Samad Hajinazar , Junping Shao , Aleksey N. Kolmogorov

One of the frontiers of nanotechnology is advancing beyond the periodic self-assembly of materials. Icosahedral quasicrystals, aperiodic in all directions, represent one of the most challenging targets that have yet to be experimentally…

Soft Condensed Matter · Physics 2024-07-30 Diogo E. P. Pinto , Petr Šulc , Francesco Sciortino , John Russo

Engineering shape and interactions of nanoscopic building blocks allows for the assembly of rationally designed macroscopic three-dimensional (3D) materials with spatial accuracy inaccessible to top-down fabrication methods. Owing to its…

The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…

Soft Condensed Matter · Physics 2014-11-17 Jakub Pękalski , Alina Ciach , Noé G. Almarza

The combination of LLM agents with external tools enables models to solve complex tasks beyond their knowledge base. Human-designed tools are inflexible and restricted to solutions within the scope of pre-existing tools created by experts.…

Artificial Intelligence · Computer Science 2025-11-18 Mohd Ariful Haque , Justin Williams , Sunzida Siddique , Md. Hujaifa Islam , Hasmot Ali , Kishor Datta Gupta , Roy George

Working in Winfree's abstract tile assembly model, we show that a constant-size tile assembly system can be programmed through relative tile concentrations to build an n x n square with high probability, for any sufficiently large n. This…

Computational Complexity · Computer Science 2015-03-13 David Doty

Robots navigating indoor environments often have access to architectural plans, which can serve as prior knowledge to enhance their localization and mapping capabilities. While some SLAM algorithms leverage these plans for global…

In differentiable neural architecture search (NAS) algorithms like DARTS, the training set used to update model weight and the validation set used to update model architectures are sampled from the same data distribution. Thus, the uncommon…

Machine Learning · Computer Science 2021-12-02 Ruisi Zhang , Youwei Liang , Sai Ashish Somayajula , Pengtao Xie

Computer simulations can aid in understanding how collective materials properties emerge from interactions between simple constituents. Here, we introduce a coarse-grained model that enables simulation of networks of actin filaments, myosin…

Biological Physics · Physics 2018-12-07 Simon L. Freedman , Shiladitya Banerjee , Glen M. Hocky , Aaron R. Dinner

The advent of the Transformer architecture has propelled the growth of natural language processing (NLP) models, leading to remarkable achievements in numerous NLP tasks. Yet, the absence of specialized hardware like expansive GPU memory…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-03-18 Xiaofeng Wu , Jia Rao , Wei Chen

With the rapid development of AIGC technologies, generative image steganography has attracted increasing attention due to its high imperceptibility and flexibility. However, existing generative steganography methods often maintain…

Cryptography and Security · Computer Science 2026-02-03 Yuhao Xue , Jiuan Zhou , Yu Cheng , Zhaoxia Yin

In this paper we show that passive self-assembly in the context of the tile self-assembly model is capable of performing fuel efficient, universal computation. The tile self-assembly model is a premiere model of self-assembly in which…

Data Structures and Algorithms · Computer Science 2012-08-09 Robert Schweller , Michael Sherman

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Computer Vision and Pattern Recognition · Computer Science 2025-05-20 Yaotian Yang , Yiwen Tang , Yizhe Chen , Xiao Chen , Jiangjie Qiu , Hao Xiong , Haoyu Yin , Zhiyao Luo , Yifei Zhang , Sijia Tao , Wentao Li , Qinghua Zhang , Yuqiang Li , Wanli Ouyang , Bin Zhao , Xiaonan Wang , Fei Wei

3D printing enables the fabrication of complex architectures by automating long sequences of additive steps. The increasing sophistication of printers, materials, and generative design promises to make geometric complexity a non-issue in…

Computational Engineering, Finance, and Science · Computer Science 2018-05-30 Matthew K. Gelber , Greg Hurst , Rohit Bhargava

We present an active tile assembly model which extends Winfree's abstract tile assembly model to tiles that are capable of transmitting and receiving binding site activation signals. In addition, we introduce a mathematical framework to…

Emerging Technologies · Computer Science 2012-11-14 Natasha Jonoska , Daria Karpenko

Shape Memory Alloys (SMAs) has been widely aware of working as actuators for active/smart morphing structures in the engineering industry. Because of the high actuation energy density of SMAs, compared to other active materials, structures…

Materials Science · Physics 2020-01-16 Lei Xu , Theocharis Baxevanis , Dimitris Lagoudas