TRIPODS+X:RES: Collaborative Research: Creating Inference from Machine Learned and Science Based Generative Models

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In many scientific disciplines computational simulations are used to enhance our understanding of physical processes of complex systems. In all such simulations simplifications are required to make the problem tractable, limiting the scope of the questions that can be addressed. Generally, computational simulations of large systems with many interacting components, based on the governing physics, requires complex and time consuming computations. This project will apply deep learning neural networks (NN) with geometric transformations based on the physics of the system to accurately approximate traditional physics-based computational simulations in a highly efficient manner. The increased efficiency imparted by the NN model will facilitate the asking of scientific questions which are currently computationally intractable. While the proposed work will focus on using this method to discover new strain-induced polar phases and phase competition, and to understand the large-scale structure in the universe, the concepts developed in this work can be applied to computational simulations in other scientific disciplines.The proposed work will focus on the development of foundational data science methods and the application of these methods to augment computationally-expensive science-based generative models in a way that is principled and efficient, thereby enabling improved data-driven scientific inference. The work will place specific emphasis on the design of neural network models, which through physically-significant domain architectures can approximate N-body and highly-correlated phenomena with minimal loss of information. The work will develop tools to guide the discovery and experimental synthesis of new strain-induced polar phases and phase competition, which exhibit enhanced electromechanical responses; and it will expand our simulation capabilities and understanding of the large-scale structure in the universe. Ultimately, this work will provide both domain specific advances, as well as a framework for other domain areas to augment computationally intensive, highly-correlated, N-body problems with data-driven models, which respect the physics of the problem and lead to increased computational efficiency.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.