相关论文: Construction and Tuning of CALPHAD Models Using Ma…

High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…

Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design. While traditional CALPHAD methods are robust, they are resource-intensive and limited by experimentally assessed data. This…

Pretrained Foundation Models (PFMs) have transformed numerous applications by enabling efficient adaptation to customized tasks. Parameter-Efficient Fine-Tuning (PEFT) has emerged as a resource-efficient alternative to full fine-tuning,…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Recent applications of machine learning, in particular deep learning, motivate the need to address the generalizability of the statistical inference approaches in physical sciences. In this letter, we introduce a modular physics guided…

Generative models excel in creating realistic images, yet their dependency on extensive datasets for training presents significant challenges, especially in domains where data collection is costly or challenging. Current data-efficient…

We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…

A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…

The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…

In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…

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…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

In the context of proxy modeling for process systems, traditional data-driven deep learning approaches frequently encounter significant challenges, such as substantial training costs induced by large amounts of data, and limited…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

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…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Skateboards offer a compact and efficient means of transportation as a type of personal mobility device. However, controlling them with legged robots poses several challenges for policy learning due to perception-driven interactions and…

Piecewise affine (PWA) systems are widely used to model highly nonlinear behaviors such as contact dynamics in robot locomotion and manipulation. Existing control techniques for PWA systems have computational drawbacks, both in offline…

In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…