Related papers: Automatic Refinement of Force Fields Based on Phas…
Flow-based models learn a target distribution by modeling a marginal velocity field, defined as the average of sample-wise velocities connecting each sample from a simple prior to the target data. When sample-wise velocities conflict at the…
Accurate polyp segmentation remains challenging due to irregular lesion morphologies, ambiguous boundaries, and heterogeneous imaging conditions. While U-Net variants excel at local feature fusion, they often lack explicit mechanisms to…
Multiphase flows are an important class of fluid flow and their study facilitates the development of diverse applications in industrial, natural, and biomedical systems. We consider a model that uses a continuum description of both phases…
This paper presents a novel phase-field-based methodology for solving minimum compliance problems in topology optimization under fixed external loads and body forces. The proposed framework characterizes the optimal structure through an…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
A phase-field approach describing the dynamics of a strained solid in contact with its melt is developed. By rigorous asymptotic analysis we show that the sharp-interface limit of this model recovers the continuum model equations for the…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
In the era of smart manufacturing and Industry 4.0, the refining industry is evolving towards large-scale integration and flexible production systems. In response to these new demands, this paper presents a novel optimization framework for…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
The stable operation of gas networks is an important optimization target. While for this task commonly finite volume methods are used, we introduce a new finite difference approach. With a summation by part formulation for the spatial…
Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…
We establish the theoretical framework for adjoint-based phase reduction analysis for incompressible periodic flows. Through this adjoint-based method, we obtain spatiotemporal phase sensitivity fields through a single pair of forward and…
Compared to pure fluids, binary mixtures display a very diverse phase behavior, which depends sensitively on the parameters of the microscopic potential. Here we investigate the phase diagrams of simple model mixtures by use of a…
Parametric models abstract part of the specification of dynamical models by integral parameters. They are for example used in computational systems biology, notably with parametric regulatory networks, which specify the global architecture…
This paper presents an approach for data-driven policy refinement in reinforcement learning, specifically designed for safety-critical applications. Our methodology leverages the strengths of data-driven optimization and reinforcement…
Phase separation of multicomponent liquid mixtures plays an integral part in many processes ranging from industry to cellular biology. In many cases the morphology of coexisting phases is crucially linked to the function of the separated…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…
We advance a combined filtered/phase-field approach to topology optimization in the setting of linearized elasticity. Existence of minimizers is proved and rigorous parameter asymptotics are discussed by means of variational convergence…
We introduce a phase field approach for diffusion inside and outside a closed cell with damping and with source terms at the interface. The method is compared to exact solutions (where possible) and the more traditional finite element…