相关论文: MP-ALOE: An r2SCAN dataset for universal machine l…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

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…

Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…

There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…

Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we…

The development of machine-learning models for atomic-scale simulations has benefited tremendously from the large databases of materials and molecular properties computed in the past two decades using electronic-structure calculations. More…

Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and…

Machine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomic interactions and reasonable computational efficiency.…

Universal Machine Learning Interatomic Potentials (uMLIPs) enable atomistic simulations and high-throughput screening at scales far beyond those accessible with density functional theory (DFT). However, most existing uMLIPs are trained on…

Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific…

Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow chemistries or too inaccurate for general…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

This work presents a set of optimal machine learning (ML) models to represent the temporal degradation suffered by the power conversion efficiency (PCE) of polymeric organic solar cells (OSCs) with a multilayer structure…

A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…

Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for materials modeling. Although uMLIPs are pre-trained on vast ab…

Multi-task learning (MTL) in materials science relies on the assumption that physically related properties share learnable representations. We challenge this assumption using a 54,028-sample metal alloy dataset exhibiting extreme task-level…

Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…