相关论文: Assessing PIP and sGDML Potential Energy Surfaces …

Permutationally invariant polynomial (PIP) regression has been used to obtain machine-learned (ML) potential energy surfaces, including analytical gradients, for many molecules and chemical reactions. Recently, the approach has been…

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…

``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…

We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen…

We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

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…

Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…

Assessments of machine-learned (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutationally invariant polynomial (PIP) method for ethanol, using…

Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van der Waals interactions. This interplay between interactions…

A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…

The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…

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…

We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…

This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…

The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…

Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…

A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the…

The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by increasing the number of training points or by improving the…

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.…