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Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…

Statistical Mechanics · Physics 2009-02-12 Michael Bachmann , Wolfhard Janke

To understand the non-equilibrium relaxation dynamics of a liquid droplet on a switchable substrate the interplay of different length- and time-scales needs to be understood. We present a method to map the microscopic information, resulting…

Fluid Dynamics · Physics 2022-08-01 Moritz Stieneker , Leon Topp , Svetlana Gurevich , Andreas Heuer

The physical sciences are replete with dynamical systems that require the resolution of a wide range of length and time scales. This presents significant computational challenges since direct numerical simulation requires discretization at…

Machine Learning · Computer Science 2025-11-11 Andrew F. Ilersich , Prasanth B. Nair

Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between…

Chemical Physics · Physics 2016-02-12 Joseph F. Rudzinski , Kurt Kremer , Tristan Bereau

Temperature scaling is a simple method that allows to control the uncertainty of probabilistic models. It is mostly used in two contexts: improving the calibration of classifiers and tuning the stochasticity of large language models (LLMs).…

Machine Learning · Statistics 2026-05-28 Pierre-Alexandre Mattei , Bruno Loureiro

We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…

Soft Condensed Matter · Physics 2021-05-26 Manoj Kumar Nandi , Sarika Maitra Bhattacharyya

We present a novel kernel-based machine learning algorithm for identifying the low-dimensional geometry of the effective dynamics of high-dimensional multiscale stochastic systems. Recently, the authors developed a mathematical framework…

Dynamical Systems · Mathematics 2020-02-04 Andreas Bittracher , Stefan Klus , Boumediene Hamzi , Péter Koltai , Christof Schütte

The buckling of thin elastic sheets is a classic mechanical instability that occurs over a wide range of scales. In the extreme limit of atomically thin membranes like graphene, thermal fluctuations can dramatically modify such mechanical…

Statistical Mechanics · Physics 2021-12-13 Suraj Shankar , David R. Nelson

In many complex molecular systems, the macroscopic ensemble's properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition approaches. Discovering the relationships…

Chemical Physics · Physics 2023-09-01 Martina Crippa , Annalisa Cardellini , Matteo Cioni , Gábor Csányi , Giovanni M. Pavan

We introduce a mesocopic modeling approach for active systems. The continuum model allows to consider microscopic details as well as emerging macroscopic behavior and can be considered as a minimal continuum model to describe generic…

Soft Condensed Matter · Physics 2016-08-24 Francesco Alaimo , Simon Praetorius , Axel Voigt

Steady progress in the miniaturization of structures and devices has reached a scale where thermal fluctuations become relevant and it is thus important to understand how such fluctuations affect their mechanical stability. Here, we…

Soft Condensed Matter · Physics 2021-02-24 Ali Morshedifard , Miguel Ruiz-Garcia , Mohammad Javad Abdolhosseini Qomi , Andrej Kosmrlj

Kinetic traps are a notorious problem in equilibrium statistical mechanics, where temperature quenches ultimately fail to bring the system to low energy configurations. Using multifarious self-assembly as a model system, we introduce a…

Statistical Mechanics · Physics 2024-07-15 Saeed Osat , Jakob Metson , Mehran Kardar , Ramin Golestanian

For over three decades, the front-capturing level-set method has demonstrated its prowess for the simulation, at the mesoscopic scale, of numerous mechanisms in the context of microstructure evolution occurring during complex…

Computational Engineering, Finance, and Science · Computer Science 2023-10-10 Marc Bernacki

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…

Soft Condensed Matter · Physics 2015-06-15 Rakesh S. Singh , Biman Bagchi

Woven shell structures are beneficial for applications requiring lightweight, damage resilience, and design tunability, such as in wearable devices, soft robotics, and aerospace systems. A fundamental component of woven structures is the…

Applied Physics · Physics 2025-12-02 Jaimie Krankel , Guowei Wayne Tu , Evgueni T. Filipov

There has been a surge in the interest of using machine learning techniques to assist in the scientific process of formulating knowledge to explain observational data. We demonstrate the use of Bayesian Hidden Physics Models to first…

Machine Learning · Computer Science 2021-03-16 Steven Atkinson , Yiming Zhang , Liping Wang

We consider an immersed elastic body that is actively driven through a structured fluid by a motor or an external force. The behavior of such a system generally cannot be solved analytically, necessitating the use of numerical methods.…

Soft Condensed Matter · Physics 2023-02-15 Carlos Floyd , Suriyanarayanan Vaikuntanathan , Aaron Dinner

Stacking increases storage efficiency in shelves, but the lack of visibility and accessibility makes the mechanical search problem of revealing and extracting target objects difficult for robots. In this paper, we extend the lateral-access…

The theory of stochastic resetting asserts that restarting a search process at certain times may accelerate the finding of a target. In the case of a classical diffusing particle trapped in a potential well, stochastic resetting may…

Dynamical Systems · Mathematics 2021-09-02 Julia Cantisán , Jesús M. Seoane , Miguel A. F. Sanjuán

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…

Machine Learning · Computer Science 2025-12-30 Quercus Hernandez , Max Win , Thomas C. O'Connor , Paulo E. Arratia , Nathaniel Trask