相关论文: Calibrating DFT formation enthalpy calculations by…

Machine learning interatomic potentials (MLIPs) are inherently limited by the accuracy of the training data, usually consisting of energies and forces obtained from quantum mechanical calculations, such as density functional theory (DFT).…

The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is reached with an infinitely large basis…

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 use a random forest model to predict the critical cooling rate (RC) for glass formation of various alloys from features of their constituent elements. The random forest model was trained on a database that integrates multiple sources of…

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…

The study of complex systems is often based on computationally intensive, high-fidelity, simulations. To build confidence in the prediction accuracy of such simulations, the impact of uncertainties in model inputs on the quantities of…

Vision-based segmentation in forested environments is a key functionality for autonomous forestry operations such as tree felling and forwarding. Deep learning algorithms demonstrate promising results to perform visual tasks such as object…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…

Before any publication, data analysis of high-energy physics experiments must be validated. This validation is granted only if a perfect understanding of the data and the analysis process is demonstrated. Therefore, physicists prefer using…

Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…

Deep neural operators can learn operators mapping between infinite-dimensional function spaces via deep neural networks and have become an emerging paradigm of scientific machine learning. However, training neural operators usually requires…

In multi-label learning, each instance is associated with multiple labels and the crucial task is how to leverage label correlations in building models. Deep neural network methods usually jointly embed the feature and label information…

This paper proposes a multitask learning framework for probabilistic model updating by jointly using strain and acceleration measurements. This framework can enhance the structural damage assessment and response prediction of existing steel…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…

From the nano-scale to the macro-scale, biological tissue is spatially heterogeneous. Even when tissue behavior is well understood, the exact subject specific spatial distribution of material properties is often unknown. And, when…

Building a sustainable burn platform in inertial confinement fusion (ICF) requires an understanding of the complex coupling of physical processes and the effects that key experimental design changes have on implosion performance. While…

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…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…