相关论文: Boosting quantum machine learning models with mult…

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…

Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Quantum computing (QC) seems to show potential for application in machine learning (ML). In particular quantum kernel methods (QKM) exhibit promising properties for use in supervised ML tasks. However, a major disadvantage of kernel methods…

Recovery rate prediction plays a pivotal role in bond investment strategies by enhancing risk assessment, optimizing portfolio allocation, improving pricing accuracy, and supporting effective credit risk management. However, accurate…

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…

Quantum computing, with its ability to do exponentially faster computation compared to classical systems, has found novel applications in various fields such as machine learning and recommendation systems. Quantum Machine Learning (QML),…

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…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Quantum machine learning has received significant interest in recent years, with theoretical studies showing that quantum variants of classical machine learning algorithms can provide good generalization from small training data sizes.…

Given a maze populated with different objects, one may task a robot with a sequential goal completion task, e.g. 1) pick up a key then 2) unlock the door then 3) unlock the treasure chest. A typical machine learning (ML) solution would…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

Due to the superiority and noteworthy progress of Quantum Computing (QC) in a lot of applications such as cryptography, chemistry, Big data, machine learning, optimization, Internet of Things (IoT), Blockchain, communication, and many more.…

Coronary heart disease (CHD) is a severe cardiac disease, and hence, its early diagnosis is essential as it improves treatment results and saves money on medical care. The prevailing development of quantum computing and machine learning…

Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…

Quantum machine learning (QML) investigates how quantum phenomena can be exploited in order to learn data in an alternative way, \textit{e.g.} by means of a quantum computer. While recent results evidence that QML models can potentially…

Quantum computing can empower machine learning models by enabling kernel machines to leverage quantum kernels for representing similarity measures between data. Quantum kernels are able to capture relationships in the data that are not…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

The rapid progress in quantum computing (QC) and machine learning (ML) has attracted growing attention, prompting extensive research into quantum machine learning (QML) algorithms to solve diverse and complex problems. Designing…

Quantum Machine Learning (QML) has gathered significant attention through approaches like Quantum Kernel Machines. While these methods hold considerable promise, their quantum nature presents inherent challenges. One major challenge is the…