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The development of chemical reaction models aids understanding and prediction in areas ranging from biology to electrochemistry and combustion. A systematic approach to building reaction network models uses observational data not only to…

Computational Engineering, Finance, and Science · Computer Science 2019-01-23 Nikhil Galagali , Youssef M. Marzouk

The model inputs play a key role in the performance of the Bayesian optimization approach. In this paper, we investigate the influence of the inputs on the improved predictions of phenomenological nuclear charge radius formulas using an…

Nuclear Theory · Physics 2024-05-22 Song-Bo Zhao , Lu Sun , Cai-Xin Yuan , Ying-Chen Mao

The nuclear reaction induced by photon is one of the important tools in the investigation of atomic nuclei. In the reaction, a target material is bombarded by photons with high-energies in the range of gamma-ray energy range. In the…

Nuclear Theory · Physics 2020-03-17 S. Akkoyun , H. Kaya

A Bayesian net (BN) is more than a succinct way to encode a probabilistic distribution; it also corresponds to a function used to answer queries. A BN can therefore be evaluated by the accuracy of the answers it returns. Many algorithms for…

Artificial Intelligence · Computer Science 2013-02-08 Russell Greiner , Adam J. Grove , Dale Schuurmans

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Machine Learning · Computer Science 2021-11-04 Jonas Busk , Peter Bjørn Jørgensen , Arghya Bhowmik , Mikkel N. Schmidt , Ole Winther , Tejs Vegge

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Machine Learning · Computer Science 2021-08-31 Daniel Schwalbe-Koda , Aik Rui Tan , Rafael Gómez-Bombarelli

One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of…

The Fusion Evaluated Nuclear Data Library (FENDL) is a comprehensive and validated collection of nuclear cross section data coordinated by the International Atomic Energy Agency (IAEA) Nuclear Data Section (NDS). FENDL assembles the best…

Scientific machine learning has been successfully applied to inverse problems and PDE discovery in computational physics. One caveat concerning current methods is the need for large amounts of ("clean") data, in order to characterize the…

Numerical Analysis · Mathematics 2021-11-30 Christophe Bonneville , Christopher J. Earls

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…

Machine Learning · Computer Science 2024-05-15 Longze Li , Jiang Chang , Aleksandar Vakanski , Yachun Wang , Tiankai Yao , Min Xian

This paper addresses the challenges of power flow calculation in large scale power systems with high renewable penetration, focusing on computational efficiency and generalization. Traditional methods, while accurate, struggle with…

Systems and Control · Electrical Eng. & Systems 2024-10-30 Ziqing Zhu , Shuyang Zhu , Siqi Bu

We present a data-driven verification approach that determines whether or not a given chemical reaction network (CRN) satisfies a given property, expressed as a formula in a modal logic. Our approach consists of three phases, integrating…

Computational Engineering, Finance, and Science · Computer Science 2020-04-24 Gareth W. Molyneux , Viraj B. Wijesuriya , Alessandro Abate

A convolutional neural network-based classifier is elaborated to retrace the initial orientation of deformed nucleus-nucleus collisions by integrating multiple typical experimental observables. The isospin-dependent…

Nuclear Theory · Physics 2023-12-08 Zu-Xing Yang , Xiao-Hua Fan , Zhi-Pan Li , Shunji Nishimura

Reliable predictive uncertainty estimation plays an important role in enabling the deployment of neural networks to safety-critical settings. A popular approach for estimating the predictive uncertainty of neural networks is to define a…

Machine Learning · Statistics 2023-12-29 Tim G. J. Rudner , Zonghao Chen , Yee Whye Teh , Yarin Gal

Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using…

Machine Learning · Statistics 2019-05-28 Aliaksandr Hubin , Geir Storvik

Although deep learning models have achieved state-of-the-art performance on a number of vision tasks, generalization over high dimensional multi-modal data, and reliable predictive uncertainty estimation are still active areas of research.…

Machine Learning · Computer Science 2020-12-10 Samarth Sinha , Homanga Bharadhwaj , Anirudh Goyal , Hugo Larochelle , Animesh Garg , Florian Shkurti

We explore the impact of half-shell components on nuclear reaction calculations, focusing on nonelastic breakup cross sections within the Ichimura-Austern-Vincent (IAV) model. By advocating for the use of a consistent Single Folding Model…

Nuclear Theory · Physics 2024-07-24 Hao Liu , Jin Lei , Zhongzhou Ren

Deep Neural Networks (DNNs) have achieved state-of-the-art accuracy performance in many tasks. However, recent works have pointed out that the outputs provided by these models are not well-calibrated, seriously limiting their use in…

Machine Learning · Computer Science 2020-07-16 Juan Maroñas , Roberto Paredes , Daniel Ramos

The integration of physics-based knowledge with machine learning models is increasingly shaping the monitoring, diagnostics, and prognostics of electrical transformers. In this two-part series, the first paper introduced the foundations of…

Machine Learning · Computer Science 2025-12-30 Jose I. Aizpurua

Data-driven models for predicting dynamic responses of linear and nonlinear systems are of great importance due to their wide application from probabilistic analysis to inverse problems such as system identification and damage diagnosis. In…

Machine Learning · Computer Science 2020-12-29 Soheil Sadeghi Eshkevari , Martin Takáč , Shamim N. Pakzad , Majid Jahani