相关论文: Physics-Constrained Machine Learning for Chemical …
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…
The many ways in which machine and deep learning are transforming the analysis and simulation of data in particle physics are reviewed. The main methods based on boosted decision trees and various types of neural networks are introduced,…
It is well-documented how artificial intelligence can have (and already is having) a big impact on chemical engineering. But classical machine learning approaches may be weak for many chemical engineering applications. This review discusses…
Cyber Physical Systems (CPS) are characterized by their ability to integrate the physical and information or cyber worlds. Their deployment in critical infrastructure have demonstrated a potential to transform the world. However, harnessing…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…
Quantum Machine Learning (QML) represents a promising frontier at the intersection of quantum computing and artificial intelligence, aiming to leverage quantum computational advantages to enhance data-driven tasks. This review explores the…
This paper presents an overview of scientific modeling and discusses the complementary strengths and weaknesses of ML methods for scientific modeling in comparison to process-based models. It also provides an introduction to the current…
In machine learning (ML), it is in general challenging to provide a detailed explanation on how a trained model arrives at its prediction. Thus, usually we are left with a black-box, which from a scientific standpoint is not satisfactory.…
Machine learning is employed at an increasing rate in the research field of quantum chemistry. While the majority of approaches target the investigation of chemical systems in their electronic ground state, the inclusion of light into the…
Modeling of physical systems includes extensive use of software packages that implement the accurate finite element method for solving differential equations considered along with the appropriate initial and boundary conditions. When the…
A great deal of attention has been recently given to Machine Learning (ML) techniques in many different application fields. This paper provides a vision of what ML can do in Power Line Communications (PLC). We firstly and briefly describe…
The identification and use of structure property relationships lies at the heart of the chemical sciences. Quantum mechanics forms the basis for the unbiased virtual exploration of chemical compound space (CCS), imposing substantial compute…
Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…
This tutorial paper focuses on safe physics-informed machine learning in the context of dynamics and control, providing a comprehensive overview of how to integrate physical models and safety guarantees. As machine learning techniques…
Closure problems are omnipresent when simulating multiscale systems, where some quantities and processes cannot be fully prescribed despite their effects on the simulation's accuracy. Recently, scientific machine learning approaches have…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
The revolution in artificial intelligence (AI) has brought sustainable challenges in data center management due to the high carbon emissions and short cooling response time associated with high-power density racks. While machine learning…
The integration of machine learning with domain-specific physics is transforming the design, monitoring, and control of electricity systems, where data scarcity, limited interpretability, and the need to enforce physical laws constrain…
Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…