相关论文: An asynchronous parallel high-throughput model cal…

We propose a new approach to model composition, based on reducing several models to the same level of complexity and subsequent combining them together. Firstly, we suggest a set of model reduction tools that can be systematically applied…

Estimating probabilistic deformable template models is a new approach in the fields of computer vision and probabilistic atlases in computational anatomy. A first coherent statistical framework modelling the variability as a hidden random…

Bayesian optimization (BO) is a model-based approach to sequentially optimize expensive black-box functions, such as the validation error of a deep neural network with respect to its hyperparameters. In many real-world scenarios, the…

Safety is of paramount importance in control systems to avoid costly risks and catastrophic damages. The control barrier function (CBF) method, a promising solution for safety-critical control, poses a new challenge of enhancing control…

Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…

The numerical solution of partial differential equations using the finite element method is one of the key applications of high performance computing. Local assembly is its characteristic operation. This entails the execution of a…

The crystal plasticity finite element method (CPFEM) is used to investigate the coupling between the cylindrical void growth or collapse and grain refinement in face-centered cubic (FCC) single crystals. A 2D plane strain model with one…

In this paper, we construct and analyze an energy stable scheme by combining the latest developed scalar auxiliary variable (SAV) approach and linear finite element method (FEM) for phase field crystal (PFC) model, and show rigorously that…

In this work a novel method for the analysis with trimmed CAD surfaces is presented. The method involves an additional mapping step and the attraction stems from its sim- plicity and ease of implementation into existing Finite Element (FEM)…

This study develops a polygonal cell-based smoothed finite element method (CSFEM) for two-dimensional seepage analyses in porous media, covering steady-state, transient, and free-surface problems. Wachspress interpolation on convex…

Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high-fidelity simulations have driven the development of machine…

With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Search (CS) for "on-the-fly" construction of Super-Cell Random…

Here, we report the development of a detailed "Materials Informatics" framework for the design of acoustic coatings for underwater sound attenuation through integrating Machine Learning (ML) and statistical optimization algorithms with a…

This paper presents a novel approach for solving fourth-order phase-field models in brittle fracture mechanics using the Interior Penalty Finite Element Method (IP-FEM). The fourth-order model improves numerical stability and accuracy…

Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…

Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…

The scaled boundary finite element method (SBFEM) has recently been employed as an efficient means to model three-dimensional structures, in particular when the geometry is provided as a voxel-based image. To this end, an octree…

Combinatorial optimization problems (COPs) are crucial in many applications but are computationally demanding. Traditional Ising annealers address COPs by directly converting them into Ising models (known as direct-E transformation) and…