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Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mechanisms that govern the formation of molecular complexes and…

Chemical Physics · Physics 2023-07-21 Hendrik Jung , Roberto Covino , A Arjun , Peter G. Bolhuis , Gerhard Hummer

A core problem in machine learning is to learn expressive latent variables for model prediction on complex data that involves multiple sub-components in a flexible and interpretable fashion. Here, we develop an approach that improves…

Machine Learning · Computer Science 2024-02-13 Yi-Lin Tuan , Zih-Yun Chiu , William Yang Wang

We study dynamic self-organisation and order-disorder transitions in a two-dimensional system of self-propelled particles. Our model is a variation of the Vicsek model, where particles align the motion to their neighbours but repel each…

Statistical Mechanics · Physics 2013-05-02 Maksym Romenskyy , Vladimir Lobaskin

The ability to learn disentangled representations that split underlying sources of variation in high dimensional, unstructured data is important for data efficient and robust use of neural networks. While various approaches aiming towards…

Machine Learning · Statistics 2019-05-15 Raphael Suter , Đorđe Miladinović , Bernhard Schölkopf , Stefan Bauer

Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…

Statistical Mechanics · Physics 2021-11-17 Akriti Jindal , Anatoly B. Kolomeisky , Arvind Kumar Gupta

The emergence of collective dynamics in neural networks is a mechanism of the animal and human brain for information processing. In this paper, we develop a computational technique using distributed processing elements in a complex network,…

Artificial Intelligence · Computer Science 2018-02-20 Filipe Alves Neto Verri , Paulo Roberto Urio , Liang Zhao

Collective dynamics in proliferating anisotropic particle systems arise from an interplay between growth, division, and mechanical interactions, often mediated by particle shape. In classical models of prolate, rod-like growth, flow-induced…

Soft Condensed Matter · Physics 2025-12-02 Jonas Isensee , Lukas Hupe , Philip Bittihn

We study the emergence of multi-step reasoning in deep Transformer language models through a geometric and statistical-physics lens. Treating the hidden-state trajectory as a flow on an implicit Riemannian manifold, we analyze the layerwise…

Machine Learning · Computer Science 2026-01-29 Faruk Alpay , Bugra Kilictas

Complex multivariate time series arise in many fields, ranging from computer vision to robotics or medicine. Often we are interested in the independent underlying factors that give rise to the high-dimensional data we are observing. While…

Machine Learning · Statistics 2021-02-11 Simon Bing , Vincent Fortuin , Gunnar Rätsch

Disentangled representation learning offers useful properties such as dimension reduction and interpretability, which are essential to modern deep learning approaches. Although deep learning techniques have been widely applied to…

Machine Learning · Computer Science 2022-04-11 Sichen Zhao , Wei Shao , Jeffrey Chan , Flora D. Salim

Large and diverse datasets have been the cornerstones of many impressive advancements in artificial intelligence. Intelligent creatures, however, learn by interacting with the environment, which changes the input sensory signals and the…

Machine Learning · Computer Science 2022-10-25 Hao Liu , Tom Zahavy , Volodymyr Mnih , Satinder Singh

An effective way to model the complex real world is to view the world as a composition of basic components of objects and transformations. Although humans through development understand the compositionality of the real world, it is…

Computer Vision and Pattern Recognition · Computer Science 2022-03-23 T. Takada , W. Shimaya , Y. Ohmura , Y. Kuniyoshi

Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…

Materials Science · Physics 2021-05-27 Nathan J. Szymanski , Christopher J. Bartel , Yan Zeng , Qingsong Tu , Gerbrand Ceder

Modeling group actions on latent representations enables controllable transformations of high-dimensional image data. Prior works applying group-theoretic priors or modeling transformations typically operate in the high-dimensional data…

Computer Vision and Pattern Recognition · Computer Science 2025-12-16 Farhana Hossain Swarnali , Miaomiao Zhang , Tonmoy Hossain

In many real-world settings, image observations of freely rotating 3D rigid bodies, such as satellites, may be available when low-dimensional measurements are not. However, the high-dimensionality of image data precludes the use of…

Computer Vision and Pattern Recognition · Computer Science 2023-08-24 Justice Mason , Christine Allen-Blanchette , Nicholas Zolman , Elizabeth Davison , Naomi Leonard

Partial Differential Equations (PDEs) with high dimensionality are commonly encountered in computational physics and engineering. However, finding solutions for these PDEs can be computationally expensive, making model-order reduction…

Machine Learning · Statistics 2023-03-07 Sebastian Kaltenbach , Phaedon-Stelios Koutsourelakis , Petros Koumoutsakos

Establishing appropriate mathematical models for complex systems in natural phenomena not only helps deepen our understanding of nature but can also be used for state estimation and prediction. However, the extreme complexity of natural…

Machine Learning · Computer Science 2024-03-27 Cheng Fang , Jinqiao Duan

The analysis of single particle trajectories plays an important role in elucidating dynamics within complex environments such as those found in living cells. However, the characterization of intracellular particle motion is often confounded…

Learning the physical dynamics of deformable objects with particle-based representation has been the objective of many computational models in machine learning. While several state-of-the-art models have achieved this objective in simulated…

Computer Vision and Pattern Recognition · Computer Science 2022-01-14 Jinhyung Park , DoHae Lee , In-Kwon Lee

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Soft Condensed Matter · Physics 2019-01-07 Marco Giulini , Raffaello Potestio