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Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Chemical Physics · Physics 2024-09-27 Frederik Ø. Kjeldal , Janus J. Eriksen

The neutrinoless double-$\beta$ decay ($0\nu\beta\beta$) of nuclei is one of the major research subjects of neutrino physics nowadays because of its influence on particle physics and astrophysics. The predicted nuclear matrix elements…

Nuclear Theory · Physics 2025-09-23 J. Terasaki , O. Civitarese

Machine learning techniques are becoming an integral component of data analysis in High Energy Physics (HEP). These tools provide a significant improvement in sensitivity over traditional analyses by exploiting subtle patterns in…

Data Analysis, Statistics and Probability · Physics 2021-10-04 Aishik Ghosh , Benjamin Nachman , Daniel Whiteson

Deep learning algorithms have recently shown to be a successful tool in estimating parameters of statistical models for which simulation is easy, but likelihood computation is challenging. But the success of these approaches depends on…

Machine Learning · Statistics 2024-02-20 Amanda Lenzi , Haavard Rue

Reliable detection and quantification of quantum entanglement, particularly in high-spin or many-body systems, present significant computational challenges for traditional methods. This study examines the effectiveness of ensemble machine…

Quantum Physics · Physics 2025-07-18 M. Y. Abd-Rabbou , Amr M. Abdallah , Ahmed A. Zahia , Ashraf A. Gouda , Cong-Feng Qiao

How nuclides decay in the superheavy region is key information for investigating new elements beyond oganesson and the island of stability. The Random Forest algorithm is applied to study the competition between different decay modes in the…

Nuclear Theory · Physics 2026-03-23 Boshuai Cai , Cenxi Yuan

In recent years, several successful applications of the Artificial Neural Networks (ANNs) have emerged in nuclear physics and high-energy physics, as well as in biology, chemistry, meteorology, and other fields of science. A major goal of…

As an important resource to realize quantum information, quantum correlation displays different behaviors, freezing phenomenon and non-localization, which are dissimilar to the entanglement and classical correlation, respectively. In our…

Quantum Physics · Physics 2018-12-10 Qin-Sheng Zhu , Xiao-Yu Li , Ming-Zheng Zhu , Yi-Ming Huang , Hao Wu , Shao-Yi Wu

Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…

Materials Science · Physics 2025-03-28 M. Sreenidhi Iyengar , M. K Anirudh , P. H. Anantha Desik , M. P. Phaniraj

This article discusses applications of Bayesian machine learning for quantum molecular dynamics. One particular formulation of quantum dynamics advocated here is in the form of a machine learning simulator of the Schr\"{o}dinger equation.…

Chemical Physics · Physics 2019-07-24 R. V. Krems

After more than 80 years from the seminal work of Weizs\"acker and the liquid drop model of the atomic nucleus, deviations from experiments of mass models ($\sim$ MeV) are orders of magnitude larger than experimental errors ($\lesssim$…

Nuclear Theory · Physics 2021-01-04 Andrea Idini

Security for machine learning has begun to become a serious issue for present day applications. An important question remaining is whether emerging quantum technologies will help or hinder the security of machine learning. Here we discuss a…

Quantum Physics · Physics 2017-11-20 Nathan Wiebe , Ram Shankar Siva Kumar

Weather forecasting plays a crucial role in supporting strategic decisions across various sectors, including agriculture, renewable energy production, and disaster management. However, the inherently dynamic and chaotic behavior of the…

The ability to replicate predictions by machine learning (ML) or artificial intelligence (AI) models and results in scientific workflows that incorporate such ML/AI predictions is driven by numerous factors. An uncertainty-aware metric that…

Machine Learning · Computer Science 2023-08-28 Line Pouchard , Kristofer G. Reyes , Francis J. Alexander , Byung-Jun Yoon

A large experimental program is being mounted to search for neutrinoless double-beta decay over the next decade. Multiple experiments using different target isotopes are being prepared to explore the whole parameter space allowed for…

High Energy Physics - Phenomenology · Physics 2023-03-22 Matteo Agostini , Frank F. Deppisch , Graham Van Goffrier

Rule-based classification models described in the language of logic directly predict boolean values, rather than modeling a probability and translating it into a prediction as done in statistical models. The vast majority of existing…

Artificial Intelligence · Computer Science 2022-11-04 Yusik Kim

The control and manipulation of quantum systems without excitation is challenging, due to the complexities in fully modeling such systems accurately and the difficulties in controlling these inherently fragile systems experimentally. For…

In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet…

Computational Physics · Physics 2024-05-30 Xiang Fu , Andrew Rosen , Kyle Bystrom , Rui Wang , Albert Musaelian , Boris Kozinsky , Tess Smidt , Tommi Jaakkola

Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…

Data Analysis, Statistics and Probability · Physics 2022-03-01 Pengcheng Ai , Zhi Deng , Yi Wang , Chendi Shen

The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will yield the highest accuracy compared to the cost of obtaining…

Chemical Physics · Physics 2020-07-21 Anders S. Christensen , O. Anatole von Lilienfeld
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