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Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

Machine Learning · Computer Science 2025-11-24 Riccardo Tedoldi , Ola Engkvist , Patrick Bryant , Hossein Azizpour , Jon Paul Janet , Alessandro Tibo

Multilayer networks offer a powerful framework for modeling complex systems across diverse domains, effectively capturing multiple types of connections and interdependent subsystems commonly found in real world scenarios. To analyze these…

Social and Information Networks · Computer Science 2026-02-20 Martin Guillemaud , Vera Dinkelacker , Mario Chavez

Geological settings with reservoir characteristics include fractures with different material and geometrical properties. Hence, numerical simulations in applied geophysics demands for computational frameworks which efficiently allow to…

Computational Physics · Physics 2020-08-17 Patrick Zulian , Philipp Schädle , Liudmila Karagyaur , Maria Nestola

The analysis of flow around buildings has gained significant research interest across various domains, including pedestrian safety, pollutant dispersion, natural ventilation, and building energy efficiency. While these domains frequently…

Fluid Dynamics · Physics 2026-03-18 Hojin Lee , Andreas Lintermann , Sangseung Lee , Mario Rüttgers

We propose a mathematical model for fluids in multiphase flows in order to establish a solid theoretical foundation for the study of their complex topology, large geometric deformations, and topological changes such as merging. Our modeling…

Algebraic Topology · Mathematics 2019-02-19 Qinghai Zhang , Zhixuan Li

Network flow formulations are among the most successful tools to solve optimization problems. Such formulations correspond to determining an optimal flow in a network. One particular class of network flow formulations is the arc flow, where…

Optimization and Control · Mathematics 2021-05-21 Vinícius L. de Lima , Cláudio Alves , François Clautiaux , Manuel Iori , José M. Valério de Carvalho

The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…

Disordered Systems and Neural Networks · Physics 2019-01-02 Alexandre Nicolas , Ezequiel E. Ferrero , Kirsten Martens , Jean-Louis Barrat

In this paper we develop a simple finite element method for simulation of embedded layers of high permeability in a matrix of lower permeability using a basic model of Darcy flow in embedded cracks. The cracks are allowed to cut through the…

Numerical Analysis · Mathematics 2017-09-05 Erik Burman , Peter Hansbo , Mats G. Larson

Physical systems with complex unsteady dynamics, such as fluid flows, are often poorly represented by a single mean solution. For many practical applications, it is crucial to access the full distribution of possible states, from which…

Computational Physics · Physics 2025-04-07 Mario Lino , Tobias Pfaff , Nils Thuerey

In this work, we first propose a diffuse-interface model for the freezing processes of three-phase flows in complex geometries, and the core of the model to intergratge the Navier-Stokes equations for fluid flows, a modified phase-field…

Fluid Dynamics · Physics 2025-10-22 Jiangxu Huang , Chengjie Zhan , Zhenhua Chai , Changsheng Huang

Recent advances in dynamic graph processing have enabled the analysis of highly dynamic graphs with change at rates as high as millions of edge changes per second. Solutions in this domain, however, have been demonstrated only for…

Data Structures and Algorithms · Computer Science 2023-11-14 Juntong Luo , Scott Sallinen , Matei Ripeanu

We consider sewing machinery between finite difference and analytical solutions defined at different scales: far away and near the source of the perturbation of the flow. One of the essences of the approach is that coarse problem and…

Numerical Analysis · Mathematics 2023-09-12 A. Ibraguimov , E. Zakirov , I. Indrupskiy , D. Anikeev , A. Zhaglova

The Holomorphic Embedding Load flow Method (HELM) employs complex analysis to solve the load flow problem. It guarantees finding the correct solution when it exists, and identifying when a solution does not exist. The method, however, is…

Optimization and Control · Mathematics 2020-02-27 Majid Heidarifar , Panagiotis Andrianesis , Michael Caramanis

Through this research, embedded synthetic fracture networks in rock masses are studied. To analysis the fluid flow complexity in fracture networks with respect to the variation of connectivity patterns, two different approaches are…

Computational Engineering, Finance, and Science · Computer Science 2012-02-23 H. O. Ghaffari , M. H. B. Nasseri , R. P. Young

In this work, we consider compressible single-phase flow problems in a porous media containing a fracture. In the latter, a non-linear pressure-velocity relation is prescribed. Using a non-overlapping domain decomposition procedure, we…

Manipulation of small-scale particles across streamlines is the elementary task of microfluidic devices. Many such devices operate at very low Reynolds numbers and deflect particles using arrays of obstacles, but a systematic quantification…

Fluid Dynamics · Physics 2025-03-19 Xuchen Liu , Partha Kumar Das , Sascha Hilgenfeldt

We provide a new algebraic technique to solve the sequential flow problem in polynomial space. The task is to maximise the flow through a graph where edge capacities can be changed over time by choosing a sequence of capacity labelings from…

Optimization and Control · Mathematics 2026-02-09 Hugo Gimbert , Corto Mascle , Patrick Totzke

We explore possible applications of the Lattice-Boltzmann Method for the simulation of geophysical flows. This fluid solver, while successful in other fields, is still rarely used for geotechnical applications. We show how the standard…

Fluid Dynamics · Physics 2015-09-04 Alessandro Leonardi , Falk K. Wittel , Miller Mendoza , Hans J. Herrmann

Modeling and simulation of complex fluid flows with dynamics that span multiple spatio-temporal scales is a fundamental challenge in many scientific and engineering domains. Full-scale resolving simulations for systems such as highly…

Machine Learning · Computer Science 2025-02-13 Han Gao , Sebastian Kaltenbach , Petros Koumoutsakos

Addressing challenges in urban water infrastructure systems including aging infrastructure, supply uncertainty, extreme events, and security threats, depend highly on water distribution networks modeling emphasizing the importance of…

Optimization and Control · Mathematics 2020-05-20 Shen Wang , Ahmad F. Taha , Lina Sela , Marcio Giacomoni , Nikolaos Gatsis