Search for: All records

We propose a new estimation procedure for general spatio-temporal point processes that include a self-exciting feature. Estimating spatio-temporal self-exciting point processes with observed data is challenging, partly because of the difficulty in computing and optimizing the likelihood function. To circumvent this challenge, we employ a Poisson cluster representation for spatio-temporal self-exciting point processes to simplify the likelihood function and develop a new estimation procedure called “clustering-then-estimation” (CTE), which integrates clustering algorithms with likelihood-based estimation methods. Compared with the widely used expectation-maximization (EM) method, our approach separates the cluster structure inference of the data from the model selection. This has the benefit of reducing the risk of model misspecification. Our approach is computationally more efficient because it does not need to recursively solve optimization problems, which would be needed for EM. We also present asymptotic statistical results for our approach as theoretical support. Experimental results on several synthetic and real data sets illustrate the effectiveness of the proposed CTE procedure. 

Abstract Graphene oxide (GO) is playing an increasing role in many technologies. However, it remains unanswered how to strategically distribute the functional groups to further enhance performance. We utilize deep reinforcement learning (RL) to design mechanically tough GOs. The design task is formulated as a sequential decision process, and policy-gradient RL models are employed to maximize the toughness of GO. Results show that our approach can stably generate functional group distributions with a toughness value over two standard deviations above the mean of random GOs. In addition, our RL approach reaches optimized functional group distributions within only 5000 rollouts, while the simplest design task has 2 × 10¹¹possibilities. Finally, we show that our approach is scalable in terms of the functional group density and the GO size. The present research showcases the impact of functional group distribution on GO properties, and illustrates the effectiveness and data efficiency of the deep RL approach. 

Abstract Graphene aerogels (GAs), a special class of 3D graphene assemblies, are well known for their exceptional combination of high strength, lightweightness, and high porosity. However, due to microstructural randomness, the mechanical properties of GAs are also highly stochastic, an issue that has been observed but insufficiently addressed. In this work, we develop Gaussian process metamodels to not only predict important mechanical properties of GAs but also quantify their uncertainties. Using the molecular dynamics simulation technique, GAs are assembled from randomly distributed graphene flakes and spherical inclusions, and are subsequently subject to a quasi-static uniaxial tensile load to deduce mechanical properties. Results show that given the same density, mechanical properties such as the Young’s modulus and the ultimate tensile strength can vary substantially. Treating density, Young’s modulus, and ultimate tensile strength as functions of the inclusion size, and using the simulated GA results as training data, we build Gaussian process metamodels that can efficiently predict the properties of unseen GAs. In addition, statistically valid confidence intervals centered around the predictions are established. This metamodel approach is particularly beneficial when the data acquisition requires expensive experiments or computation, which is the case for GA simulations. The present research quantifies the uncertain mechanical properties of GAs, which may shed light on the statistical analysis of novel nanomaterials of a broad variety.