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We consider linear reaction--diffusion problems with mixed Diriclet-Neumann-Robin conditions. The diffusion matrix, reaction coefficient, and the coefficient in the Robin boundary condition are defined with an uncertainty which allow…

Numerical Analysis · Mathematics 2014-07-29 O. Mali , S. Repin

Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…

Chemical Physics · Physics 2023-03-02 Bowen Jing , Gabriele Corso , Jeffrey Chang , Regina Barzilay , Tommi Jaakkola

Exciton diffusion plays a vital role in the function of many organic semiconducting opto-electronic devices, where an accurate description requires precise control of heterojunctions. This poses a challenging problem because the…

Computational Physics · Physics 2020-12-10 Liyao Lyu , Zhiwen Zhang , Jingrun Chen

We consider the propagation of a single particle in a random chain, assisted by the coupling to dispersive bosons. Time evolution treated with rate equations for hopping between localized states reveals a qualitative difference between…

Strongly Correlated Electrons · Physics 2018-10-04 P. Prelovsek , J. Bonca , M. Mierzejewski

Stochastic chemical systems with diffusion are modeled with a reaction-diffusion master equation. On a macroscopic level, the governing equation is a reaction-diffusion equation for the averages of the chemical species. On a mesoscopic…

Numerical Analysis · Mathematics 2009-03-06 Stefan Engblom , Lars Ferm , Andreas Hellander , Per Lötstedt

Spatiotemporal disorder has been recently associated to the occurrence of anomalous nonergodic diffusion of molecular components in biological systems, but the underlying microscopic mechanism is still unclear. We introduce a model in which…

Statistical Mechanics · Physics 2017-03-15 C. Charalambous , G. Muñoz-Gil , A. Celi , M. F. Garcia-Parajo , M. Lewenstein , C. Manzo , M. A. García-March

We investigate the efficient transmission and processing of weak, subthreshold signals in a realistic neural medium in the presence of different levels of the underlying noise. Assuming Hebbian weights for maximal synaptic conductances --…

Biological Physics · Physics 2015-08-19 Joaquin J. Torres , Irene Elices , J. Marro

Recent massive numerical simulations have shown that the response of a "stochastic resonator" is enhanced as a consequence of spatial coupling. Similar results have been analytically obtained in a reaction-diffusion model, using…

Statistical Mechanics · Physics 2015-11-30 B. von Haeften , R. Deza , H. S. Wio

We study the transport dynamics of matter-waves in the presence of disorder and nonlinearity. An atomic Bose-Einstein condensate that is localized in a quasiperiodic lattice in the absence of atom-atom interaction shows instead a slow…

Disordered Systems and Neural Networks · Physics 2015-02-27 E. Lucioni , B. Deissler , L. Tanzi , G. Roati , M. Modugno , M. Zaccanti , M. Larcher , F. Dalfovo , M. Inguscio , G. Modugno

A large variety of real systems are composed by entities in relationships which can be represented by networks. In many of these systems, elements are embedded in the space and location information impacts properties and evolution. Local…

Physics and Society · Physics 2021-11-09 Michele Tirico , Stefan Balev , Antoine Dutot , Damien Olivier

Understanding the asymptotic behavior of reaction-diffusion (RD) systems is crucial for modeling processes ranging from species coexistence in ecology to biochemical interactions within cells. In this work, we analyze RD systems in which…

Dynamical Systems · Mathematics 2025-02-18 Carlos Barajas , Jean-Jacques Slotine , Domitilla Del Vecchio

Understanding the timescales associated with relaxation to equilibrium in closed quantum many-body systems is one of the central focuses in the study of their non-equilibrium dynamics. At late times, these relaxation processes exhibit…

Statistical Mechanics · Physics 2026-01-19 Kadir Çeven , Lukas Peinemann , Fabian Heidrich-Meisner

This work presents RNAdiffusion, a latent diffusion model for generating and optimizing discrete RNA sequences of variable lengths. RNA is a key intermediary between DNA and protein, exhibiting high sequence diversity and complex…

Machine Learning · Computer Science 2024-10-03 Kaixuan Huang , Yukang Yang , Kaidi Fu , Yanyi Chu , Le Cong , Mengdi Wang

Stochastic interactions generically enhance self-diffusivity in living and biological systems, e.g. optimizing navigation strategies and controlling material properties of cellular tissues and bacterial aggregates. Despite this, the…

Soft Condensed Matter · Physics 2024-01-24 Henry Alston , Thibault Bertrand

We develop an information-theoretic formulation of stochastic dynamics in which the fundamental stochastic variable is the total action connecting spacetime points, rather than individual paths. By maximizing Shannon entropy over a joint…

Structural prediction of protein-protein interactions is important to understand the molecular basis of cellular interactions, but it still faces major challenges when significant conformational changes are present. We propose a generative…

Computational Engineering, Finance, and Science · Computer Science 2025-09-26 Rujie Yin , Yang Shen

Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…

Computational Physics · Physics 2017-11-22 Brittan A Farmer , Mitchell Luskin , Petr Plecháč , Gideon Simpson

The distribution of voltage in sub-micron cellular domains remains poorly understood. In neurons, the voltage results from the difference in ionic concentrations which are continuously maintained by pumps and exchangers. However, it not…

Soft Condensed Matter · Physics 2020-03-26 Alexis Tricot , Igor M. Sokolov , David Holcman

Permutation tests have been proposed by Albert et al. (2015) to detect dependence between point processes, modeling in particular spike trains, that is the time occurrences of action potentials emitted by neurons. Our present work focuses…

Statistics Theory · Mathematics 2025-11-04 Josué Tchouanti , Éva Löcherbach , Patricia Reynaud-Bouret , Etienne Tanré

We integrate neural operators with diffusion models to address the spectral limitations of neural operators in surrogate modeling of turbulent flows. While neural operators offer computational efficiency, they exhibit deficiencies in…

Machine Learning · Computer Science 2025-02-14 Vivek Oommen , Aniruddha Bora , Zhen Zhang , George Em Karniadakis