Deep Learning Methods for Materials Design and Networked Systems

Yixuan Sun, Purdue University

Abstract

The design and discovery of novel materials are difficult not only due to expensive and timeconsuming calculation and measurements of their properties, but also thanks to the infinite search spaces. With the increasingly abundant data from experiments and simulations, learning from data has the potential of bypassing complex physics-based simulations and experiments and providing fast approximations of the solution. Deep learning models are helpful in the design process that requires prohibitively expensive iterative computations. In addition, as efficient and accurate surrogate models, trained deep networks can incorporate techniques, such as sensitivity analysis and active learning, to provide guidance in searching promising candidates. Moreover, deep learning models need to account for the material structural information, such as molecule and atom alignments, chemical bonds, and grain-level interactions, as it plays an important role in determining the macroscopic properties. In this thesis, we start with developing two standard deep learning modelbased materials design frameworks for lithium-ion batteries and thermoelectric materials, and we then investigate the feasibility of standard deep learning models on data with graph-structured information and identify the challenges. Finally, we propose a deep graph operator network that effectively capture the spatial dependency encoded in the graph structure to solve networked dynamical systems. In the first half of the thesis, we propose a hybrid convolutional neural network to infer lithiumion battery microstructure properties, Bruggeman’s exponent and shape factor, given its voltage vs. capacity curves. The trained model accurately predicts the microstructural properties on both experimental and simulation data, and it can readily accelerate the processing-propertiesperformance and degradation characteristics of the existing and emerging chemistries of lithiumion batteries. Also, we develop a AI-guided framework to discover and design thermoelectric materials, where we train classifiers based on the materials chemical and structural information embeddings and combine with variance-based sensitivity analysis to suggest candidates and conduct fast screening. In the second half of the thesis, we build a data-centric framework with a recurrent neural network-based classifier to achieve traffic incident detection on highway networks. We incorporate weak supervised learning and design labeling functions to create large amount of training data with probabilistic labels. The trained deep ensemble accurately detects incidents with predictive uncertainty. To capture the structural information in the network, we then propose a deep graph operator network that maps the input graph state function to the output graph state function. The proposed model enables resolution-independence and zero-shot transfer, where we do not require a set of fixed sensors to encode the graph trajectory and can use the trained model directly on larger graphs with high accuracy. We utilize the proposed model to solve power grid transient stability prediction and traffic forecasting problems.

Degree

Ph.D.

Advisors

Lin, Purdue University.

Subject Area

Artificial intelligence|Marketing|Thermodynamics

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