Related papers: Efficiency, Accuracy, and Transferability of Machi…

Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…

Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…

Intracranial aneurysms (IAs) that rupture result in significant morbidity and mortality. While traditional risk models such as the PHASES score are useful in clinical decision making, machine learning (ML) models offer the potential to…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…

Fast, and accurate prediction of ionic migration barriers ($E_m$) is crucial for designing next-generation battery materials that combine high energy density with facile ion transport. Given the computational costs associated with…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

Embedding tables are usually huge in click-through rate (CTR) prediction models. To train and deploy the CTR models efficiently and economically, it is necessary to compress their embedding tables at the training stage. To this end, we…

At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) architectures. Various PIML models, upon training with density…

Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurately modeling these extensive defects is crucial for understanding their deformation mechanisms. Existing machine learning…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…

Machine learning interatomic potentials (MLIPs) are used to estimate potential energy surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with reduced computational costs. However, the high cost of assembling…