相关论文: From Evaluation to Design: Using Potential Energy …

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…

Development of machine learned interatomic potentials (MLIP) is critical for performing reliable simulations of materials at length and time scales that are comparable to those in the laboratory. We present here a MLIP suitable for…

Model evaluation is a critical component in supervised machine learning classification analyses. Traditional metrics do not currently incorporate case difficulty. This renders the classification results unbenchmarked for generalization.…

Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced atomistic modeling in computational materials science and…

The basic formal and numerical aspects of different degree interpolated moving least-squares (IMLS) methods are studied using sixteen different combinations of coordinate system for fitting and weight functions. For the application we use…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Large Language Models (LLMs) power numerous AI applications, yet updating their knowledge remains costly. Model editing provides a lightweight alternative through targeted parameter modifications, with meta-learning-based model editing…

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…

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…

Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the complex configuration space is coarse-grained into conformational…

Reliable uncertainty measures are required when using data based machine learning interatomic potentials (MLIPs) for atomistic simulations. In this work, we propose for sparse Gaussian Process Regression type MLIP a stochastic uncertainty…

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.…

Model-based reinforcement learning has shown promise for improving sample efficiency and decision-making in complex environments. However, existing methods face challenges in training stability, robustness to noise, and computational…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Accurate crystal structure prediction (CSP) at finite temperatures with quantum anharmonic effects remains challenging but very prominent in systems with lightweight atoms such as superconducting hydrides. In this work, we integrate…

With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly important. In this work, we examine the…