相关论文: Machine Learning for Quantum Mechanical Properties…

All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…

We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

We demonstrate how one can use machine learning techniques to bypass the technical difficulties of designing an experiment and translating its outcomes into concrete claims about fundamental features of quantum fields. In practice, all…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different…

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 electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

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…

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab-initio accuracy and the computational efficiency of empirical potentials. In this work we propose a…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…

The experimental evaluation of many quantum mechanical quantities requires the estimation of several directly measurable observables, such as local observables. Due to the necessity to repeat experiments on individual quantum systems in…

The individual optimization of quantum circuit parameters is currently one of the main practical bottlenecks in variational quantum eigensolvers for electronic systems. To this end, several machine learning approaches have been proposed to…

A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…

Quantum computers promise to enhance machine learning for practical applications. Quantum machine learning for real-world data has to handle extensive amounts of high-dimensional data. However, conventional methods for measuring quantum…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum…