相关论文: Machine learning and excited-state molecular dynam…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

As ultracold atom experiments become highly controlled and scalable quantum simulators, they require sophisticated control over high-dimensional parameter spaces and generate increasingly complex measurement data that need to be analyzed…

Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges…

Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long timescales associated with rare events. Enhanced…

Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…

Intense laser-matter interactions are at the center of interest in research and technology since the development of high power lasers. They have been widely used for fundamental studies in atomic, molecular, and optical physics, and they…

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…

The ability to manipulate light at the level of single photons, its elementary excitation quanta, has recently made it possible to produce a rich variety of tailor-made quantum states and arbitrary quantum operations, of high interest for…

We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials…

Machine learning has had an enormous impact in many scientific disciplines. Also in the field of low-temperature plasma modeling and simulation it has attracted significant interest within the past years. Whereas its application should be…

The field of machine learning has rapidly advanced the state of the art in many fields of science and engineering, including experimental fluid dynamics, which is one of the original big-data disciplines. This perspective will highlight…

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…

Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…

The ability to control the motion of mechanical systems through its interaction with light has opened the door to a plethora of applications in fundamental and applied physics. With experiments routinely reaching the quantum regime, the…

Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…

Machine learning (ML) has shown to advance the research field of quantum chemistry in almost any possible direction and has recently also entered the excited states to investigate the multifaceted photochemistry of molecules. In this paper,…

Here we discuss advances in the field of quantum machine learning. The following document offers a hybrid discussion; both reviewing the field as it is currently, and suggesting directions for further research. We include both algorithms…

Quantum information technologies provide promising applications in communication and computation, while machine learning has become a powerful technique for extracting meaningful structures in 'big data'. A crossover between quantum…

The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate…