相关论文: Analytical Gradient-Based Optimization of CALPHAD …

Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…

Empowering the creation of thermodynamic and property databases, the CALPHAD (CALculation of PHAse Diagrams) methodology plays a vital role in enhancing materials and manufacturing process design. In this study, we propose a deep learning…

We present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained…

This work introduces PhaseForgePlus -- a computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting. Using the Pt-W system as an example, we show that the integration of…

This paper proposes a generalization of the conjugate gradient (CG) method used to solve the equation $Ax=b$ for a symmetric positive definite matrix $A$ of large size $n$. The generalization consists of permitting the scalar control…

The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…

With the growing size of pre-trained models, full fine-tuning and storing all the parameters for various downstream tasks is costly and infeasible. In this paper, we propose a new parameter-efficient fine-tuning method, Gradient-based…

A design optimization framework for process parameters of additive manufacturing based on finite element simulation is proposed. The finite element method uses a coupled thermomechanical model developed for fused deposition modeling from…

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…

Solving large-scale linear systems problems is a cornerstone in scientific and industrial computing. Classical iterative solvers face increasing difficulty as the number of unknowns becomes large, while fully quantum linear solvers require…

The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national…

This paper tackles the challenge of parameter calibration in stochastic models, particularly in scenarios where the likelihood function is unavailable in an analytical form. We introduce a gradient-based simulated parameter estimation…

This paper addresses the numerical aspects of adaptive filtering (AF) techniques for simultaneous state and parameters estimation arising in the design of dynamic positioning systems in many areas of research. The AF schemes consist of a…

Active Appearance Models (AAMs) are one of the most popular and well-established techniques for modeling deformable objects in computer vision. In this paper, we study the problem of fitting AAMs using Compositional Gradient Descent (CGD)…

Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…

Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…

This paper presents an adaptive sampling algorithm tailored for the optimization of parametrized dynamical systems using projection-based model order reduction. Unlike classical sampling strategies, this framework does not aim for a small…

This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…

During powder production, the pre-alloyed powder composition often deviates from the target composition leading to undesirable properties of additive manufacturing (AM) components. Therefore, we developed a method to perform high-throughput…

Model calibration is a major challenge faced by the plethora of statistical analytics packages that are increasingly used in Big Data applications. Identifying the optimal model parameters is a time-consuming process that has to be executed…