Related papers: Automatic Refinement of Force Fields Based on Phas…
Graphs are a natural representation for systems based on relations between connected entities. Combinatorial optimization problems, which arise when considering an objective function related to a process of interest on discrete structures,…
In the present study, a consistent and conservative Phase-Field model is developed to study thermo-gas-liquid-solid flows with liquid-solid phase change. The proposed model is derived with the help of the consistency conditions and exactly…
The development of coarse-grained (CG) molecular models typically requires a time-consuming iterative tuning of parameters in order to have the approximated CG models behaving correctly and consistently with, e.g., available…
We present a continuum theory to describe elastically induced phase transitions between coherent solid phases. In the limit of vanishing elastic constants in one of the phases, the model can be used to describe fracture on the basis of the…
Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…
Reconstruction of directional fields is a need in many geometry processing tasks, such as image tracing, extraction of 3D geometric features, and finding principal surface directions. A common approach to the construction of directional…
Successful Artificial Intelligence systems often require numerous labeled data to extract information from document images. In this paper, we investigate the problem of improving the performance of Artificial Intelligence systems in…
Phase separation has emerged as an essential concept for the spatial organization inside biological cells. However, despite the clear relevance to virtually all physiological functions, we understand surprisingly little about what phases…
Membrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also been explored as a tool for the design of…
Autonomous electrolyte discovery demands a computational engine that satisfies a critical trilemma: it must be fast enough for high-throughput screening, accurate enough for quantitative property prediction, and calibratable enough for…
Tabular data optimization methods aim to automatically find an optimal feature transformation process that generates high-value features and improves the performance of downstream machine learning tasks. Current frameworks for automated…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Accurate phase connectivity information is essential for advanced monitoring and control applications in power distribution systems. The existing data-driven approaches for phase identification lack precise physical interpretation and…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Matched layers are commonly used in numerical simulations of wave propagation to model (semi-)infinite domains. Attenuation functions describe the damping in layers, and provide a matching of the wave impedance at the interface between the…
This work presents a new adaptive approach for the numerical simulation of a phase-field model for fractures in nearly incompressible solids. In order to cope with locking effects, we use a recently proposed mixed form where we have a…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
Stochastic models of chemical systems are often analysed by solving the corresponding Fokker-Planck equation which is a drift-diffusion partial differential equation for the probability distribution function. Efficient numerical solution of…
Multi-source stationary computed tomography (CT) has recently attracted attention for its ability to achieve rapid image reconstruction, making it suitable for time-sensitive clinical and industrial applications. However, practical systems…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…