Bayesian neural networks for uncertainty quantification in data-driven materials modeling

2021 ◽  
Vol 386 ◽  
pp. 114079
Author(s):  
Audrey Olivier ◽  
Michael D. Shields ◽  
Lori Graham-Brady
2020 ◽  
Vol 58 (2) ◽  
pp. 892-902 ◽  
Author(s):  
Angel Bueno ◽  
Carmen Benitez ◽  
Silvio De Angelis ◽  
Alejandro Diaz Moreno ◽  
Jesus M. Ibanez

Author(s):  
Peng Wang ◽  
Nidhal C. Bouaynaya ◽  
Lyudmila Mihaylova ◽  
Jikai Wang ◽  
Qibin Zhang ◽  
...  

PLoS ONE ◽  
2021 ◽  
Vol 16 (7) ◽  
pp. e0253217
Author(s):  
Rohitash Chandra ◽  
Yixuan He

Recently, there has been much attention in the use of machine learning methods, particularly deep learning for stock price prediction. A major limitation of conventional deep learning is uncertainty quantification in predictions which affect investor confidence. Bayesian neural networks feature Bayesian inference for providing inference (training) of model parameters that provides a rigorous methodology for uncertainty quantification in predictions. Markov Chain Monte Carlo (MCMC) sampling methods have been prominent in implementing inference of Bayesian neural networks; however certain limitations existed due to a large number of parameters and the need for better computational resources. Recently, there has been much progress in the area of Bayesian neural networks given the use of Langevin gradients with parallel tempering MCMC that can be implemented in a parallel computing environment. The COVID-19 pandemic had a drastic impact in the world economy and stock markets given different levels of lockdowns due to rise and fall of daily infections. It is important to investigate the performance of related forecasting models during the COVID-19 pandemic given the volatility in stock markets. In this paper, we use novel Bayesian neural networks for multi-step-ahead stock price forecasting before and during COVID-19. We also investigate if the pre-COVID-19 datasets are useful of modelling stock price forecasting during COVID-19. Our results indicate due to high volatility in the stock-price during COVID-19, it is more challenging to provide forecasting. However, we found that Bayesian neural networks could provide reasonable predictions with uncertainty quantification despite high market volatility during the first peak of the COVID-19 pandemic.


2022 ◽  
Vol 14 (1) ◽  
Author(s):  
Youngchun Kwon ◽  
Dongseon Lee ◽  
Youn-Suk Choi ◽  
Seokho Kang

AbstractIn this paper, we present a data-driven method for the uncertainty-aware prediction of chemical reaction yields. The reactants and products in a chemical reaction are represented as a set of molecular graphs. The predictive distribution of the yield is modeled as a graph neural network that directly processes a set of graphs with permutation invariance. Uncertainty-aware learning and inference are applied to the model to make accurate predictions and to evaluate their uncertainty. We demonstrate the effectiveness of the proposed method on benchmark datasets with various settings. Compared to the existing methods, the proposed method improves the prediction and uncertainty quantification performance in most settings.


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