相关论文: Machine Learning for Quantum Mechanical Properties…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…

In recent years, several successful applications of the Artificial Neural Networks (ANNs) have emerged in nuclear physics and high-energy physics, as well as in biology, chemistry, meteorology, and other fields of science. A major goal of…

Quantum machine learning (QML) is the spearhead of quantum computer applications. In particular, quantum neural networks (QNN) are actively studied as the method that works both in near-term quantum computers and fault-tolerant quantum…

This paper provides an introduction to quantum machine learning, exploring the potential benefits of using quantum computing principles and algorithms that may improve upon classical machine learning approaches. Quantum computing utilizes…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

Here we will give a perspective on new possible interplays between Machine Learning and Quantum Physics, including also practical cases and applications. We will explore the ways in which machine learning could benefit from new quantum…

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…

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…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…

Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…

Solving electronic structure problems represents a promising field of application for quantum computers. Currently, much effort has been spent in devising and optimizing quantum algorithms for quantum chemistry problems featuring up to…

Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales. In the last decade, machine learning methods have demonstrated impressive performances in…

Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…