相关论文: Chemical diversity in molecular orbital energy pre…

Compositional disorder is common in crystal compounds. In these compounds, some atoms are randomly distributed at some crystallographic sites. For such compounds, randomness forms many non-identical independent structures. Thus, calculating…

We present a machine learning (ML) framework for predicting Green's functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body level can be obtained. Kernel ridge regression is adopted…

We present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the $K$-shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F)…

A computationally efficient protocol for machine learning in chemical space using Boltzmann ensembles of conformers as input is proposed; the method is based on rewriting Kernel Ridge Regression expressions in terms of Structured Orthogonal…

In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that…

Kernel ridge regression (KRR) is widely used for nonparametric regression over reproducing kernel Hilbert spaces. It offers powerful modeling capabilities at the cost of significant computational costs, which typically require $O(n^3)$…

We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse…

The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…

Deep neural networks excel in high-dimensional problems, outperforming models such as kernel methods, which suffer from the curse of dimensionality. However, the theoretical foundations of this success remain poorly understood. We follow…

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

A multi-task learning (MTL) framework, called gradient kernel ridge regression, for nuclear masses and separation energies is developed by introducing gradient kernel functions to the kernel ridge regression (KRR) approach. By taking the…

Kernel ridge regression is used to approximate the kinetic energy of non-interacting fermions in a one-dimensional box as a functional of their density. The properties of different kernels and methods of cross-validation are explored, and…

Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

In this work, we propose a simple kernel ridge regression (KRR) framework with a dynamic-aware validation strategy for long-term prediction of complex dynamical systems. By employing a data-driven kernel derived from diffusion maps, the…

In this work, we discuss use of machine learning techniques for rapid prediction of detonation properties including explosive energy, detonation velocity, and detonation pressure. Further, analysis is applied to individual molecules in…

The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple computed molecular properties of 133,885…

The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the…

The anisotropic kernel ridge regression (AKRR) approach in nuclear mass predictions is developed by introducing the anisotropic kernel function into the kernel ridge regression (KRR) approach, without introducing new weight parameter or…