arXiv subjects

Xuqing Wu

Publications and source records attributed to Xuqing Wu.

6 recordsLinked to original sources

arXiv2024

Rational design of nanoscale stabilized oxide catalysts for OER with OC22

The efficiency of $H_2$ production via water electrolysis is typically limited to the sluggish oxygen evolution reaction (OER). As such, significant emphasis has been placed upon improving the rate of OER through the anode catalyst. More recently, the Open Catalyst 2022 (OC22) framework has provided a large dataset of density functional theory (DFT) calculations for OER intermediates on the surfaces of oxides. When coupled with state-of-the-art graph neural network models, total energy predictions can be achieved with a mean absolute error as low as 0.22 eV. In this work, we interpolated a database of the total energy predictions for all slabs and OER surface intermediates for 4,119 oxide materials in the original OC22 dataset using pre-trained models from the OC22 framework. This database includes all terminations of all facets up to a maximum Miller index of 1. To demonstrate the full utility of this database, we constructed a flexible screening framework to identify viable candidate anode catalysts for OER under varying reaction conditions for bulk, surface, and nanoscale Pourbaix stability as well as material cost, overpotential, and metastability. From our assessment, we were able to identify 122 and 68 viable candidates for OER under the bulk and nanoscale regime respectively.

cond-mat.mtrl-sci↗

arXiv2023

Enhancing Polynomial Chaos Expansion Based Surrogate Modeling using a Novel Probabilistic Transfer Learning Strategy

In the field of surrogate modeling, polynomial chaos expansion (PCE) allows practitioners to construct inexpensive yet accurate surrogates to be used in place of the expensive forward model simulations. For black-box simulations, non-intrusive PCE allows the construction of these surrogates using a set of simulation response evaluations. In this context, the PCE coefficients can be obtained using linear regression, which is also known as point collocation or stochastic response surfaces. Regression exhibits better scalability and can handle noisy function evaluations in contrast to other non-intrusive approaches, such as projection. However, since over-sampling is generally advisable for the linear regression approach, the simulation requirements become prohibitive for expensive forward models. We propose to leverage transfer learning whereby knowledge gained through similar PCE surrogate construction tasks (source domains) is transferred to a new surrogate-construction task (target domain) which has a limited number of forward model simulations (training data). The proposed transfer learning strategy determines how much, if any, information to transfer using new techniques inspired by Bayesian modeling and data assimilation. The strategy is scrutinized using numerical investigations and applied to an engineering problem from the oil and gas industry.

stat.ML↗

arXiv2021

Generalized Transitional Markov Chain Monte Carlo Sampling Technique for Bayesian Inversion

In the context of Bayesian inversion for scientific and engineering modeling, Markov chain Monte Carlo sampling strategies are the benchmark due to their flexibility and robustness in dealing with arbitrary posterior probability density functions (PDFs). However, these algorithms been shown to be inefficient when sampling from posterior distributions that are high-dimensional or exhibit multi-modality and/or strong parameter correlations. In such contexts, the sequential Monte Carlo technique of transitional Markov chain Monte Carlo (TMCMC) provides a more efficient alternative. Despite the recent applicability for Bayesian updating and model selection across a variety of disciplines, TMCMC may require a prohibitive number of tempering stages when the prior PDF is significantly different from the target posterior. Furthermore, the need to start with an initial set of samples from the prior distribution may present a challenge when dealing with implicit priors, e.g. based on feasible regions. Finally, TMCMC can not be used for inverse problems with improper prior PDFs that represent lack of prior knowledge on all or a subset of parameters. In this investigation, a generalization of TMCMC that alleviates such challenges and limitations is proposed, resulting in a tempering sampling strategy of enhanced robustness and computational efficiency. Convergence analysis of the proposed sequential Monte Carlo algorithm is presented, proving that the distance between the intermediate distributions and the target posterior distribution monotonically decreases as the algorithm proceeds. The enhanced efficiency associated with the proposed generalization is highlighted through a series of test inverse problems and an engineering application in the oil and gas industry.

stat.CO↗

arXiv2021

First arrival picking using U-net with Lovasz loss and nearest point picking method

We proposed a robust segmentation and picking workflow to solve the first arrival picking problem for seismic signal processing. Unlike traditional classification algorithm, image segmentation method can utilize the location information by outputting a prediction map which has the same size of the input image. A parameter-free nearest point picking algorithm is proposed to further improve the accuracy of the first arrival picking. The algorithm is test on synthetic clean data, synthetic noisy data, synthetic picking-disconnected data and field data. It performs well on all of them and the picking deviation reaches as low as 4.8ms per receiver. The first arrival picking problem is formulated as the contour detection problem. Similar to \cite{wu2019semi}, we use U-net to perform the segmentation as it is proven to be state-of-the-art in many image segmentation tasks. Particularly, a Lovasz loss instead of the traditional cross-entropy loss is used to train the network for a better segmentation performance. Lovasz loss is a surrogate loss for Jaccard index or the so-called intersection-over-union (IoU) score, which is often one of the most used metrics for segmentation tasks. In the picking part, we use a novel nearest point picking (NPP) method to take the advantage of the coherence of the first arrival picking among adjacent receivers. Our model is tested and validated on both synthetic and field data with harmonic noises. The main contributions of this paper are as follows: 1. Used Lovasz loss to directly optimize the IoU for segmentation task. Improvement over the cross-entropy loss with regard to the segmentation accuracy is verified by the test result. 2. Proposed a nearest point picking post processing method to overcome any defects left by the segmentation output. 3. Conducted noise analysis and verified the model with both noisy synthetic and field datasets.

eess.IV↗

arXiv2019

Progressive transfer learning for low frequency data prediction in full waveform inversion

For the purpose of effective suppression of the cycle-skipping phenomenon in full waveform inversion (FWI), we developed a Deep Neural Network (DNN) approach to predict the absent low-frequency components by exploiting the implicit relation connecting the low-frequency and high-frequency data through the subsurface geological and geophysical properties. In order to solve this challenging nonlinear regression problem, two novel strategies were proposed to design the DNN architecture and the learning workflow: 1) Dual Data Feed; 2) Progressive Transfer Learning. With the Dual Data Feed structure, both the high-frequency data and the corresponding Beat Tone data are fed into the DNN to relieve the burden of feature extraction, thus reducing the network complexity and the training cost. The second strategy, Progressive Transfer Learning, enables us to unbiasedly train the DNN using a single training dataset. Unlike most established deep learning approaches where the training datasets are fixed, within the framework of the Progressive Transfer Learning, the training dataset evolves in an iterative manner while gradually absorbing the subsurface information retrieved by the physics-based inversion module, progressively enhancing the prediction accuracy of the DNN and propelling the FWI process out of the local minima. The Progressive Transfer Learning, alternatingly updating the training velocity model and the DNN parameters in a complementary fashion toward convergence, saves us from being overwhelmed by the otherwise tremendous amount of training data, and avoids the underfitting and biased sampling issues. The numerical experiments validated that, without any a priori geological information, the low-frequency data predicted by the Progressive Transfer Learning are sufficiently accurate for an FWI engine to produce reliable subsurface velocity models free of cycle-skipping-induced artifacts.

physics.geo-ph↗

arXiv2016

Access Control in Internet of Things: A Survey

Cheating is a real problem in the Internet of Things. The fundamental question that needs to be answered is how we can trust the validity of the data being generated in the first place. The problem, however, isn't inherent in whether or not to embrace the idea of an open platform and open-source software, but to establish a methodology to verify the trustworthiness and control any access. This paper focuses on building an access control model and system based on trust computing. This is a new field of access control techniques which includes Access Control, Trust Computing, Internet of Things, network attacks, and cheating technologies. Nevertheless, the target access control systems can be very complex to manage. This paper presents an overview of the existing work on trust computing, access control models and systems in IoT. It not only summarizes the latest research progress, but also provides an understanding of the limitations and open issues of the existing work. It is expected to provide useful guidelines for future research.

cs.CR↗