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

The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…

Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve complicated quantum-chemical equations and realizing efficient computing of molecular electronic properties.

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…

To analyze quantum many-body Hamiltonians, recently, machine learning techniques have been shown to be quite useful and powerful. However, the applicability of such machine learning solvers is still limited. Here, we propose schemes that…

Advances in machine learning have impacted myriad areas of materials science, ranging from the discovery of novel materials to the improvement of molecular simulations, with likely many more important developments to come. Given the rapid…

Machine learning is rapidly becoming a core technology for scientific computing, with numerous opportunities to advance the field of computational fluid dynamics. In this Perspective, we highlight some of the areas of highest potential…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…

The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…

Over the past years, machine learning has emerged as a powerful computational tool to tackle complex problems over a broad range of scientific disciplines. In particular, artificial neural networks have been successfully deployed to…

For many decades, experimental solid mechanics has played a crucial role in characterizing and understanding the mechanical properties of natural and novel materials. Recent advances in machine learning (ML) provide new opportunities for…

In recent times, there has been much interest in quantum enhancements of machine learning, specifically in the context of data mining and analysis. Reinforcement learning, an interactive form of learning, is, in turn, vital in artificial…

The control of manufacturing processes must satisfy high quality and efficiency requirements while meeting safety requirements. A broad spectrum of monitoring and control strategies, such as model- and optimization-based controllers, are…

Process control and optimization have been widely used to solve decision-making problems in chemical engineering applications. However, identifying and tuning the best solution algorithm is challenging and time-consuming. Machine learning…

Analyzing quantum many-body problems and elucidating the entangled structure of quantum states is a significant challenge common to a wide range of fields. Recently, a novel approach using machine learning was introduced to address this…

Quantum machine learning is a rapidly growing field at the intersection of quantum technology and artificial intelligence. This review provides a two-fold overview of several key approaches that can offer advancements in both the…

The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this…

The last years have witnessed an enormous interest in the use of artificial intelligence methods, especially machine learning algorithms. This also has a major impact on aerospace engineering in general, and the design and operation of…

With the evolution of numerical methods, we are now aiming at not only qualitative understanding but also quantitative prediction and design of quantum many-body phenomena. As a novel numerical approach, machine learning techniques have…