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Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…

Biomolecules · Quantitative Biology 2018-10-24 Adrià Pérez , Gerard Martínez-Rosell , Gianni De Fabritiis

Recent years have witnessed a significant trend towards filling the gap between Social Network Analysis (SNA) and control theory. This trend was enabled by the introduction of new mathematical models describing dynamics of social groups,…

Social and Information Networks · Computer Science 2019-04-04 Anton Proskurnikov , Roberto Tempo

This paper presents the principal challenges and opportunities associated with computational biomechanics research. The underlying cognitive control involved in the process of human motion is inherently complex, dynamic, multidimensional,…

The large majority of inferences drawn in empirical political research follow from model-based associations (e.g. regression). Here, we articulate the benefits of predictive modeling as a complement to this approach. Predictive models aim…

Methodology · Statistics 2016-12-20 Skyler J. Cranmer , Bruce A. Desmarais

The statistical models used to derive the results of experimental analyses are of incredible scientific value and are essential information for analysis preservation and reuse. In this paper, we make the scientific case for systematically…

Since its inception at the beginning of the twentieth century, quantum mechanics has challenged our conceptions of how the universe ought to work; however, the equations of quantum mechanics can be too computationally difficult to solve…

Quantum Physics · Physics 2014-01-21 Nathan Wiebe

Latent space models are powerful statistical tools for modeling and understanding network data. While the importance of accounting for uncertainty in network analysis has been well recognized, the current literature predominantly focuses on…

Statistics Theory · Mathematics 2025-08-15 Jinming Li , Shihao Wu , Chengyu Cui , Gongjun Xu , Ji Zhu

Cognitive science faces ongoing challenges in research integration, formalization, conceptual clarity, and other areas, in part due to its multifaceted and interdisciplinary nature. Recent advances in artificial intelligence, particularly…

Artificial Intelligence · Computer Science 2026-03-03 Dirk U. Wulff , Rui Mata

Tensor networks are a popular and computationally efficient approach to simulate general quantum systems on classical computers and, in a broader sense, a framework for dealing with high-dimensional numerical problems. This paper presents a…

Quantum Physics · Physics 2024-12-30 Marcos Díez García , Antonio Márquez Romero

This thesis presents a novel framework for analysing the societal impacts of armed conflict by applying principles from engineering and material science. Building on the idea of a "social fabric", it recasts communities as plates with…

Computational Engineering, Finance, and Science · Computer Science 2025-03-05 Felix Schwebel , Sebastian Meynen , Manuel García-Herranz

Social media are digitalising massive amounts of users' cognitions in terms of timelines and emotional content. Such Big Data opens unprecedented opportunities for investigating cognitive phenomena like perception, personality and…

Computers and Society · Computer Science 2021-02-26 Massimo Stella

Computational aspects increasingly shape environmental sciences. Actually, transdisciplinary modelling of complex and uncertain environmental systems is challenging computational science (CS) and also the science-policy interface. Large…

Systems and Control · Computer Science 2014-02-11 Daniele de Rigo

Kinetic equations play a major rule in modeling large systems of interacting particles. Recently the legacy of classical kinetic theory found novel applications in socio-economic and life sciences, where processes characterized by large…

Numerical Analysis · Mathematics 2017-06-26 Giacomo Dimarco , Lorenzo Pareschi , Mattia Zanella

The image of physics is connected with simple "mechanical" deterministic events: that an apple always falls down, that force equals mass times acceleleration. Indeed, applications of such concept to social or historical problems go back two…

Popular Physics · Physics 2011-09-13 Dietrich Stauffer

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Data Analysis, Statistics and Probability · Physics 2019-02-21 Mojtaba Haghighatlari , Johannes Hachmann

Despite differing from the human language processing mechanism in implementation and algorithms, current language models demonstrate remarkable human-like or surpassing language capabilities. Should computational language models be employed…

Computation and Language · Computer Science 2024-03-21 Shaonan Wang , Jingyuan Sun , Yunhao Zhang , Nan Lin , Marie-Francine Moens , Chengqing Zong

Computer-based modelling and simulation have become useful tools to facilitate humans to understand systems in different domains, such as physics, astrophysics, chemistry, biology, economics, engineering and social science. A complex system…

Artificial Intelligence · Computer Science 2021-02-03 Xing Su , Yan Kong , Weihua Li

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…

Quantum Physics · Physics 2024-09-20 Yuri Alexeev , Maximilian Amsler , Paul Baity , Marco Antonio Barroca , Sanzio Bassini , Torey Battelle , Daan Camps , David Casanova , Young Jai Choi , Frederic T. Chong , Charles Chung , Chris Codella , Antonio D. Corcoles , James Cruise , Alberto Di Meglio , Jonathan Dubois , Ivan Duran , Thomas Eckl , Sophia Economou , Stephan Eidenbenz , Bruce Elmegreen , Clyde Fare , Ismael Faro , Cristina Sanz Fernández , Rodrigo Neumann Barros Ferreira , Keisuke Fuji , Bryce Fuller , Laura Gagliardi , Giulia Galli , Jennifer R. Glick , Isacco Gobbi , Pranav Gokhale , Salvador de la Puente Gonzalez , Johannes Greiner , Bill Gropp , Michele Grossi , Emanuel Gull , Burns Healy , Benchen Huang , Travis S. Humble , Nobuyasu Ito , Artur F. Izmaylov , Ali Javadi-Abhari , Douglas Jennewein , Shantenu Jha , Liang Jiang , Barbara Jones , Wibe Albert de Jong , Petar Jurcevic , William Kirby , Stefan Kister , Masahiro Kitagawa , Joel Klassen , Katherine Klymko , Kwangwon Koh , Masaaki Kondo , Doga Murat Kurkcuoglu , Krzysztof Kurowski , Teodoro Laino , Ryan Landfield , Matt Leininger , Vicente Leyton-Ortega , Ang Li , Meifeng Lin , Junyu Liu , Nicolas Lorente , Andre Luckow , Simon Martiel , Francisco Martin-Fernandez , Margaret Martonosi , Claire Marvinney , Arcesio Castaneda Medina , Dirk Merten , Antonio Mezzacapo , Kristel Michielsen , Abhishek Mitra , Tushar Mittal , Kyungsun Moon , Joel Moore , Mario Motta , Young-Hye Na , Yunseong Nam , Prineha Narang , Yu-ya Ohnishi , Daniele Ottaviani , Matthew Otten , Scott Pakin , Vincent R. Pascuzzi , Ed Penault , Tomasz Piontek , Jed Pitera , Patrick Rall , Gokul Subramanian Ravi , Niall Robertson , Matteo Rossi , Piotr Rydlichowski , Hoon Ryu , Georgy Samsonidze , Mitsuhisa Sato , Nishant Saurabh , Vidushi Sharma , Kunal Sharma , Soyoung Shin , George Slessman , Mathias Steiner , Iskandar Sitdikov , In-Saeng Suh , Eric Switzer , Wei Tang , Joel Thompson , Synge Todo , Minh Tran , Dimitar Trenev , Christian Trott , Huan-Hsin Tseng , Esin Tureci , David García Valinas , Sofia Vallecorsa , Christopher Wever , Konrad Wojciechowski , Xiaodi Wu , Shinjae Yoo , Nobuyuki Yoshioka , Victor Wen-zhe Yu , Seiji Yunoki , Sergiy Zhuk , Dmitry Zubarev

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Chemical Physics · Physics 2020-12-09 Félix Musil , Michele Ceriotti

Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…

Chemical Physics · Physics 2017-04-21 Gregor N. Simm , Jonny Proppe , Markus Reiher
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