21 papers · ranked by Valyu relevance
Sudeep Sarma, Harrison Truscott, Da Xu, Kendall Reid + 3 more
Diffusion models have emerged as the state-of-the-art method in generative artificial intelligence (AI) and have shown great success in image synthesis, video generation, molecular design, and protein structure prediction. For biophysical problems, such as protein folding and association, a fundamental question in…
Cristian Berceanu, Francesco Bertolotti, Nadia Arshad, Monica Patrascu + 1 more
In an era where digital communication accelerates the global spread of false narratives, understanding how misinformation and disinformation propagate, especially during crises such as the COVID-19 pandemic, is vital to public health and policy. To delve into the diffusion mechanisms of misinformation (unintentionally…
Gabriel Barreiro, Vladimir Pérez-Veloz
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local models. This paper investigates a nonlinear diffusion equation where the…
Sudeep Sarma, Harrison Truscott, Da Xu, Kendall Reid + 3 more
Diffusion models have emerged as the state-of-the-art method in generative artificial intelligence (AI) and have shown great success in image synthesis, video generation, molecular design, and protein structure prediction. For biophysical problems, such as protein folding and association, a fundamental question in…
Authors not listed
Direct air capture (DAC) using amine-functionalised adsorbents is a promising route to negative emissions. Here, we investigate how humidity influences the swelling, CO2 uptake, and mass transfer of two amine-functionalised polymeric resins, Lewatit VP OC 1065 and Purolite A110, using a combined experimental and…
Paul G. Blackwell
In spatial ecology, the concept of resource selection expresses the idea that for many animals, the distribution of an individual’s location is not uniform over the region available to them; instead, they spend time preferentially in some locations compared to others, in a way that can often be related to spatial…
Yixian Xu, Yusong Wang, Shengjie Luo, Kaiyuan Gao + 3 more
Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by…
Authors not listed
Predicting how often molecules collide in dilute solution remains a long-standing challenge often with several orders of magnitude difference between theoretical values and experimental values also among different experimental values. Traditional frameworks from Smoluchowski and Langmuir rely on the formation of stable…
Priya Chakraborty, Shyam Iyer, Richa Rikhy, Mithun K. Mitra + 1 more
The mechanisms underlying the scaling of the Bicoid morphogen gradient in Drosophila with the embryo size is not clearly understood. We propose a model with a spatially varying diffusion coefficient along the anterior-posterior axis, that is proportional to the nearly periodic spatial distribution of the…
Prathamesh Kishor Gadgil, Shamith Manjunath Poojari, Murali Ramanathan
To evaluate diffusion model-based artificial intelligence approaches for generating virtual populations with physiological determinants of drug dosing (PDODD) and pharmacokinetic (PK) profiles. A denoising diffusion probabilistic model (DDPM) was applied to a 31-variable dataset of PDODD covariates (18 continuous, 13…
Juan Sebastian Cely-Acosta, Pete C Trimmer
Decision-making in natural environments often involves a trade-off between speed and accuracy, particularly in high-stakes scenarios like predator-prey interactions. Drift Diffusion Models (DDMs) have been used extensively to study speed-accuracy trade-offs, but such work has typically assumed that decisions are made…
Isaac Viviano
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are carried out using the LAMMPS software package. In addition, finite-difference…
Andrew Omame, Sarafa Iyaniwura
Coupling within-host infection dynamics with population-level transmission remains a major challenge in infectious disease modeling, especially for airborne pathogens with potential to spread indoor. The frequent emergence of such diseases highlight the need for integrated frameworks that capture both individual-level…
Lidia Mrad, Joceline Lega
This article introduces a computational method, called Recapture of Diffusive Agents & Particle Swarm Optimization (RDA-PSO), designed to estimate the dispersal parameter of diffusive insects in mark-release-recapture (MRR) field experiments. In addition to describing the method, its properties are discussed, with…
Sara Filippini, Luca Ridolfi, Jost von Hardenberg
Vegetation patterns in arid and semiarid regions emerge as a result of a self-organization process triggered by water scarcity. While highly regular patterns are well reproduced through reaction-diffusion models, the origin of commonly observed disordered patterns remains debated. Several studies have attributed them…
Neveen Ali Eshtewy, Ali Forootani, Zahra Ahangari Sisi
Mathematical modeling has become an indispensable tool for understanding, predicting, and controlling the spread of infectious diseases. Over the years, a wide variety of models have been developed to analyze disease dynamics and forecast epidemic trajectories. Deterministic and stochastic frameworks provide…
Authors not listed
A multi-fidelity Monte Carlo framework for molecular dynamics simulations of the diffusion coefficient of liquid water is presented. The model hierarchy is constructed based on the size of the simulation box, taking advantage of the well-known size effects that simulations of the diffusion coefficient suffer from.…
Authors not listed
Bonkowski and De Souza [Sol. Stat. Ionics 429, 116967 (2025)] provide a guide for performing molecular dynamics simulations of ion transport, including methods for estimating diffusion coefficients and their uncertainties from mean-squared displacement (MSD) data. The discussion of uncertainty in estimated diffusion…
Alex Viguerie, Malú Grave, Alvaro L. G. A. Coutinho, Alessandro Veneziani + 1 more
Partial differential equation (PDE) models for infectious diseases, while less common than their ordinary differential equation (ODE) counterparts, have found successful applications for many years. Such models are typically of reaction-diffusion type, and model spatial propagation as a diffusive process. However…
Authors not listed
The rigorous design of adsorption-based separation processes, such as Pressure Swing Adsorption (PSA) and Temperature Swing Adsorption (TSA), is fundamentally dependent on the accuracy of the underlying mathematical models describing equilibrium isotherms and transport kinetics. However, the current state of the art is…
Ihtisham Ul Haq, Serge Richard
Parameter inference and state estimation in stochastic and partially observed biological systems remain major problems in mathematical biology. In this work, we introduce a two-dimensional lattice graph model for the spread of infectious diseases. Estimating states and parameters in graph-based stochastic epidemic…