相关论文: Active Learning of Uniformly Accurate Inter-atomic…

We introduce a novel approach to automatic unstructured mesh generation using machine learning to predict an optimal finite element mesh for a previously unseen problem. The framework that we have developed is based around training an…

Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…

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…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. Here we present the path for the construction of machine learned molecular force fields by discussing the hierarchical pathway from generating the…

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…

MD-GAN is a machine learning-based method that can evolve part of the system at any time step, accelerating the generation of molecular dynamics data. For the accurate prediction of MD-GAN, sufficient information on the dynamics of a part…

We propose an active learning method for discovering low-dimensional structure in high-dimensional Gaussian process (GP) tasks. Such problems are increasingly frequent and important, but have hitherto presented severe practical…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

Machine learning, especially physics-informed neural networks (PINNs) and their neural network variants, has been widely used to solve problems involving partial differential equations (PDEs). The successful deployment of such methods…

Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…

We explore the performance of a statistical learning technique based on Gaussian Process (GP) regression as an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PES) for polyatomic molecules.…

We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning Potential (MLP) development cycle consisting of (i) creating…

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…

Generative adversarial network (GAN) has been shown to be useful in various applications, such as image recognition, text processing and scientific computing, due its strong ability to learn complex data distributions. In this study, a…

Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…

Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…

In many areas of science and engineering, discovering the governing differential equations from the noisy experimental data is an essential challenge. It is also a critical step in understanding the physical phenomena and prediction of the…