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Modelling of fluid–particle interactions is a major area of research in many fields of science and engineering. There are several techniques that allow modelling of such interactions, among which the coupling of computational fluid dynamics (CFD) and the discrete element method (DEM) is one of the most convenient solutions due to the balance between accuracy and computational costs. However, the accuracy of this method is largely dependent upon mesh size, where obtaining realistic results always comes with the necessity of using a small mesh and thereby increasing computational intensity. To compensate for the inaccuracies of using a large mesh in such modelling, and still take advantage of rapid computations, we extended the classical modelling by combining it with a machine learning model. We have conducted seven simulations where the first one is a numerical model with a fine mesh (i.e. ground truth) with a very high computational time and accuracy, the next three models are constructed on coarse meshes with considerably less accuracy and computational burden and the last three models are assisted by machine learning, where we can obtain large improvements in terms of observing fine-scale features yet based on a coarse mesh. The results of this study show that there is a great opportunity in machine learning towards improving classical fluid–particle modelling approaches by producing highly accurate models for large-scale systems in a reasonable time.
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This content will become publicly available on December 1, 2025
Uncertainty driven active learning of coarse grained free energy models
Abstract Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the underlying all-atom models. In this direction, machine learning approaches hold great promise to fitting complex many-body data. However, training models may require collection of large amounts of expensive data. Moreover, quantifying trained model accuracy is challenging, especially in cases of non-trivial free energy configurations, where training data may be sparse. We demonstrate a path towards uncertainty-aware models of coarse grained free energy surfaces. Specifically, we show that principled Bayesian model uncertainty allows for efficient data collection through an on-the-fly active learning framework and opens the possibility of adaptive transfer of models across different chemical systems. Uncertainties also characterize models’ accuracy of free energy predictions, even when training is performed only on forces. This work helps pave the way towards efficient autonomous training of reliable and uncertainty aware many-body machine learned coarse grain models.
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- Award ID(s):
- 2011754
- PAR ID:
- 10500512
- Publisher / Repository:
- Nature
- Date Published:
- Journal Name:
- npj Computational Materials
- Volume:
- 10
- Issue:
- 1
- ISSN:
- 2057-3960
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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