相关论文: Multi-fidelity machine-learning with uncertainty q…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

Machine learning potentials (MLPs) have become indispensable for performing accurate large-scale atomistic simulations and predicting crystal structures. This study introduces the development of a polynomial MLP specifically for the ternary…

Accurate determination of fuel properties of complex mixtures over a wide range of pressure and temperature conditions is essential to utilizing alternative fuels. The present work aims to construct cheap-to-compute machine learning (ML)…

How can we efficiently gather information to optimize an unknown function, when presented with multiple, mutually dependent information sources with different costs? For example, when optimizing a robotic system, intelligently trading off…

Predicting the glass-forming ability (GFA) of chemical compositions remains a fundamental challenge in materials science, especially for oxide glasses with broad compositional diversity. Traditional empirical and thermodynamic approaches…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Multi-fidelity machine learning methods address the accuracy-efficiency trade-off by integrating scarce, resource-intensive high-fidelity data with abundant but less accurate low-fidelity data. We propose a practical multi-fidelity strategy…

Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…

When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic…

In system analysis and design optimization, multiple computational models are typically available to represent a given physical system. These models can be broadly classified as high-fidelity models, which provide highly accurate…

Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…

Multi-fidelity optimization employs surrogate models that integrate information from varying levels of fidelity to guide efficient exploration of complex design spaces while minimizing the reliance on (expensive) high-fidelity objective…

Developing data-driven machine-learning interatomic potentials for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning…

Multi-fidelity models are becoming more prevalent in engineering, particularly in aerospace, as they combine both the computational efficiency of low-fidelity models with the high accuracy of higher-fidelity simulations. Various…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Corrosion poses a significant challenge to the performance of aluminum alloys, particularly in marine environments. This study investigates the application of machine learning (ML) algorithms to predict and optimize corrosion resistance,…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…