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Modern software systems provide many configuration options which significantly influence their non-functional properties. To understand and predict the effect of configuration options, several sampling and learning strategies have been…

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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…

Chemical Physics · Physics 2020-08-18 Bing Huang , O. Anatole von Lilienfeld

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Chemical Physics · Physics 2021-06-22 Julia Westermayr , Michael Gastegger , Kristof T. Schütt , Reinhard J. Maurer

The widespread dissemination of machine learning tools in science, particularly in astronomy, has revealed the limitation of working with simple single-task scenarios in which any task in need of a predictive model is looked in isolation,…

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The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and the time-consuming and expensive trial-and-error…

As the shortage of skilled workers continues to be a pressing issue, exacerbated by demographic change, it is becoming a critical challenge for organizations to preserve the knowledge of retiring experts and to pass it on to novices. While…

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Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Chemical Physics · Physics 2025-10-03 Johannes Voss

In recent years, machine learning (ML) techniques have emerged as powerful tools for studying many-body complex systems, and encompassing phase transitions in various domains of physics. This mini review provides a concise yet comprehensive…

Nuclear Theory · Physics 2024-01-05 Yu-Gang Ma , Long-Gang Pang , Rui Wang , Kai Zhou

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

Quantum Physics · Physics 2026-02-25 Vinit Singh , Amandeep Singh Bhatia , Mandeep Kaur Saggi , Manas Sajjan , Sabre Kais

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…

Quantum Physics · Physics 2025-04-24 Samuel Yen-Chi Chen , Zhiding Liang

Machine learning can provide deep insights into data, allowing machines to make high-quality predictions and having been widely used in real-world applications, such as text mining, visual classification, and recommender systems. However,…

Machine Learning · Computer Science 2020-08-11 Meng Wang , Weijie Fu , Xiangnan He , Shijie Hao , Xindong Wu

Artificial intelligence has demonstrated immense potential in scientific research. Within molecular science, it is revolutionizing the traditional computer-aided paradigm, ushering in a new era of deep learning. With recent progress in…

Biomolecules · Quantitative Biology 2024-03-22 Yi Xiao , Xiangxin Zhou , Qiang Liu , Liang Wang

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Chemical Physics · Physics 2025-08-13 Arif Ullah , Yuxinxin Chen , Pavlo O. Dral

With outstanding features, Machine Learning (ML) has been the backbone of numerous applications in wireless networks. However, the conventional ML approaches have been facing many challenges in practical implementation, such as the lack of…

The application of machine learning in materials presents a unique challenge of dealing with scarce and varied materials data - both experimental and theoretical. Nevertheless, several state-of-the-art machine learning models for materials…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

Biomolecules · Quantitative Biology 2022-05-09 Christopher Kolloff , Simon Olsson

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Machine Learning · Computer Science 2025-02-20 Sebastien Röcken , Julija Zavadlav

Reinforcement learning is a learning paradigm for solving sequential decision-making problems. Recent years have witnessed remarkable progress in reinforcement learning upon the fast development of deep neural networks. Along with the…

Machine Learning · Computer Science 2023-07-06 Zhuangdi Zhu , Kaixiang Lin , Anil K. Jain , Jiayu Zhou

Many mechanical engineering applications call for multiscale computational modeling and simulation. However, solving for complex multiscale systems remains computationally onerous due to the high dimensionality of the solution space.…

Machine Learning · Computer Science 2023-03-23 Phong C. H. Nguyen , Joseph B. Choi , H. S. Udaykumar , Stephen Baek