Xitong Zhang

Zhichao Hou, Xitong Zhang, Wei Wang et al.

The existing research on robust Graph Neural Networks (GNNs) fails to acknowledge the significance of directed graphs in providing rich information about networks' inherent structure. This work presents the first investigation into the robustness of GNNs in the context of directed graphs, aiming to harness the profound trust implications offered by directed graphs to bolster the robustness and resilience of GNNs. Our study reveals that existing directed GNNs are not adversarially robust. In pursuit of our goal, we introduce a new and realistic directed graph attack setting and propose an innovative, universal, and efficient message-passing framework as a plug-in layer to significantly enhance the robustness of GNNs. Combined with existing defense strategies, this framework achieves outstanding clean accuracy and state-of-the-art robust performance, offering superior defense against both transfer and adaptive attacks. The findings in this study reveal a novel and promising direction for this crucial research area. The code will be made publicly available upon the acceptance of this work.

Yanhua Liu, Xitong Zhang, Ilya Tsvankin et al.

Monitoring changes inside a reservoir in real time is crucial for the success of CO2 injection and long-term storage. Machine learning (ML) is well-suited for real-time CO2 monitoring because of its computational efficiency. However, most existing applications of ML yield only one prediction (i.e., the expectation) for a given input, which may not properly reflect the distribution of the testing data, if it has a shift with respect to that of the training data. The Simultaneous Quantile Regression (SQR) method can estimate the entire conditional distribution of the target variable of a neural network via pinball loss. Here, we incorporate this technique into seismic inversion for purposes of CO2 monitoring. The uncertainty map is then calculated pixel by pixel from a particular prediction interval around the median. We also propose a novel data-augmentation method by sampling the uncertainty to further improve prediction accuracy. The developed methodology is tested on synthetic Kimberlina data, which are created by the Department of Energy and based on a CO2 capture and sequestration (CCS) project in California. The results prove that the proposed network can estimate the subsurface velocity rapidly and with sufficient resolution. Furthermore, the computed uncertainty quantifies the prediction accuracy. The method remains robust even if the testing data are distorted due to problems in the field data acquisition. Another test demonstrates the effectiveness of the developed data-augmentation method in increasing the spatial resolution of the estimated velocity field and in reducing the prediction error.

Avrajit Ghosh, He Lyu, Xitong Zhang et al.

It is well known that the finite step-size ($h$) in Gradient Descent (GD) implicitly regularizes solutions to flatter minima. A natural question to ask is "Does the momentum parameter $β$ play a role in implicit regularization in Heavy-ball (H.B) momentum accelerated gradient descent (GD+M)?". To answer this question, first, we show that the discrete H.B momentum update (GD+M) follows a continuous trajectory induced by a modified loss, which consists of an original loss and an implicit regularizer. Then, we show that this implicit regularizer for (GD+M) is stronger than that of (GD) by factor of $(\frac{1+β}{1-β})$, thus explaining why (GD+M) shows better generalization performance and higher test accuracy than (GD). Furthermore, we extend our analysis to the stochastic version of gradient descent with momentum (SGD+M) and characterize the continuous trajectory of the update of (SGD+M) in a pointwise sense. We explore the implicit regularization in (SGD+M) and (GD+M) through a series of experiments validating our theory.

Guangliang Liu, Zhiyu Xue, Xitong Zhang et al.

Fine-tuning pretrained language models (PLMs) for downstream tasks is a large-scale optimization problem, in which the choice of the training algorithm critically determines how well the trained model can generalize to unseen test data, especially in the context of few-shot learning. To achieve good generalization performance and avoid overfitting, techniques such as data augmentation and pruning are often applied. However, adding these regularizations necessitates heavy tuning of the hyperparameters of optimization algorithms, such as the popular Adam optimizer. In this paper, we propose a two-stage fine-tuning method, PAC-tuning, to address this optimization challenge. First, based on PAC-Bayes training, PAC-tuning directly minimizes the PAC-Bayes generalization bound to learn proper parameter distribution. Second, PAC-tuning modifies the gradient by injecting noise with the variance learned in the first stage into the model parameters during training, resulting in a variant of perturbed gradient descent (PGD). In the past, the few-shot scenario posed difficulties for PAC-Bayes training because the PAC-Bayes bound, when applied to large models with limited training data, might not be stringent. Our experimental results across 5 GLUE benchmark tasks demonstrate that PAC-tuning successfully handles the challenges of fine-tuning tasks and outperforms strong baseline methods by a visible margin, further confirming the potential to apply PAC training for any other settings where the Adam optimizer is currently used for training.

Avrajit Ghosh, Xitong Zhang, Kenneth K. Sun et al.

We introduce Optimal Eye Surgeon (OES), a framework for pruning and training deep image generator networks. Typically, untrained deep convolutional networks, which include image sampling operations, serve as effective image priors (Ulyanov et al., 2018). However, they tend to overfit to noise in image restoration tasks due to being overparameterized. OES addresses this by adaptively pruning networks at random initialization to a level of underparameterization. This process effectively captures low-frequency image components even without training, by just masking. When trained to fit noisy images, these pruned subnetworks, which we term Sparse-DIP, resist overfitting to noise. This benefit arises from underparameterization and the regularization effect of masking, constraining them in the manifold of image priors. We demonstrate that subnetworks pruned through OES surpass other leading pruning methods, such as the Lottery Ticket Hypothesis, which is known to be suboptimal for image recovery tasks (Wu et al., 2023). Our extensive experiments demonstrate the transferability of OES-masks and the characteristics of sparse-subnetworks for image generation. Code is available at https://github.com/Avra98/Optimal-Eye-Surgeon.git.

Xitong Zhang, Ismail R. Alkhouri, Rongrong Wang

Deep Neural Networks (DNNs) have achieved remarkable success in addressing many previously unsolvable tasks. However, the storage and computational requirements associated with DNNs pose a challenge for deploying these trained models on resource-limited devices. Therefore, a plethora of compression and pruning techniques have been proposed in recent years. Low-rank decomposition techniques are among the approaches most utilized to address this problem. Compared to post-training compression, compression-promoted training is still under-explored. In this paper, we present a theoretically-justified technique termed Low-Rank Induced Training (LoRITa), that promotes low-rankness through the composition of linear layers and compresses by using singular value truncation. This is achieved without the need to change the structure at inference time or require constrained and/or additional optimization, other than the standard weight decay regularization. Moreover, LoRITa eliminates the need to (i) initialize with pre-trained models, (ii) specify rank selection prior to training, and (iii) compute SVD in each iteration. Our experimental results (i) demonstrate the effectiveness of our approach using MNIST on Fully Connected Networks, CIFAR10 on Vision Transformers, and CIFAR10/100 and ImageNet on Convolutional Neural Networks, and (ii) illustrate that we achieve either competitive or state-of-the-art results when compared to leading structured pruning and low-rank training methods in terms of FLOPs and parameters drop. Our code is available at \url{https://github.com/XitongSystem/LoRITa/tree/main}.

Yixuan He, Xitong Zhang, Junjie Huang et al.

Networks are ubiquitous in many real-world applications (e.g., social networks encoding trust/distrust relationships, correlation networks arising from time series data). While many networks are signed or directed, or both, there is a lack of unified software packages on graph neural networks (GNNs) specially designed for signed and directed networks. In this paper, we present PyTorch Geometric Signed Directed (PyGSD), a software package which fills this gap. Along the way, we evaluate the implemented methods with experiments with a view to providing insights into which method to choose for a given task. The deep learning framework consists of easy-to-use GNN models, synthetic and real-world data, as well as task-specific evaluation metrics and loss functions for signed and directed networks. As an extension library for PyG, our proposed software is maintained with open-source releases, detailed documentation, continuous integration, unit tests and code coverage checks. The GitHub repository of the library is https://github.com/SherylHYX/pytorch_geometric_signed_directed.

Chengyuan Deng, Shihang Feng, Hanchen Wang et al.

Full waveform inversion (FWI) is widely used in geophysics to reconstruct high-resolution velocity maps from seismic data. The recent success of data-driven FWI methods results in a rapidly increasing demand for open datasets to serve the geophysics community. We present OpenFWI, a collection of large-scale multi-structural benchmark datasets, to facilitate diversified, rigorous, and reproducible research on FWI. In particular, OpenFWI consists of 12 datasets (2.1TB in total) synthesized from multiple sources. It encompasses diverse domains in geophysics (interface, fault, CO2 reservoir, etc.), covers different geological subsurface structures (flat, curve, etc.), and contains various amounts of data samples (2K - 67K). It also includes a dataset for 3D FWI. Moreover, we use OpenFWI to perform benchmarking over four deep learning methods, covering both supervised and unsupervised learning regimes. Along with the benchmarks, we implement additional experiments, including physics-driven methods, complexity analysis, generalization study, uncertainty quantification, and so on, to sharpen our understanding of datasets and methods. The studies either provide valuable insights into the datasets and the performance, or uncover their current limitations. We hope OpenFWI supports prospective research on FWI and inspires future open-source efforts on AI for science. All datasets and related information can be accessed through our website at https://openfwi-lanl.github.io/

Guangliang Liu, Zimo Qi, Xitong Zhang et al.

Ensuring that Large Language Models (LLMs) return just responses which adhere to societal values is crucial for their broader application. Prior research has shown that LLMs often fail to perform satisfactorily on tasks requiring moral cognizance, such as ethics-based judgments. While current approaches have focused on fine-tuning LLMs with curated datasets to improve their capabilities on such tasks, choosing the optimal learning paradigm to enhance the ethical responses of LLMs remains an open research debate. In this work, we aim to address this fundamental question: can current learning paradigms enable LLMs to acquire sufficient moral reasoning capabilities? Drawing from distributional semantics theory and the pragmatic nature of moral discourse, our analysis indicates that performance improvements follow a mechanism similar to that of semantic-level tasks, and therefore remain affected by the pragmatic nature of morals latent in discourse, a phenomenon we name the pragmatic dilemma. We conclude that this pragmatic dilemma imposes significant limitations on the generalization ability of current learning paradigms, making it the primary bottleneck for moral reasoning acquisition in LLMs.

Guangliang Liu, Zimo Qi, Xitong Zhang et al.

Moral self-correction has emerged as a promising approach for aligning the output of Large Language Models (LLMs) with human moral values. However, moral self-correction techniques are subject to two primary paradoxes. First, despite empirical and theoretical evidence to support the effectiveness of self-correction, this LLM capability only operates at a superficial level. Second, while LLMs possess the capability of self-diagnosing immoral aspects of their output, they struggle to identify the cause of this moral inconsistency during their self-correction process. To better understand and address these paradoxes, we analyze the discourse constructions in fine-tuning corpora designed to enhance moral self-correction, uncovering the existence of the heuristics underlying effective constructions. We demonstrate that moral self-correction relies on discourse constructions that reflect heuristic shortcuts, and that the presence of these heuristic shortcuts during self-correction leads to inconsistency when attempting to enhance both self-correction and self-diagnosis capabilities jointly. Based on our findings, we propose a solution to improve moral self-correction by leveraging the heuristics of curated datasets. We also highlight the generalization challenges of this capability, particularly in terms of learning from situated context and model scales.

Guangliang Liu, Haitao Mao, Bochuan Cao et al.

Large Language Models (LLMs) are able to improve their responses when instructed to do so, a capability known as self-correction. When instructions provide only a general and abstract goal without specific details about potential issues in the response, LLMs must rely on their internal knowledge to improve response quality, a process referred to as intrinsic self-correction. The empirical success of intrinsic self-correction is evident in various applications, but how and why it is effective remains unknown. Focusing on moral self-correction in LLMs, we reveal a key characteristic of intrinsic self-correction: performance convergence through multi-round interactions; and provide a mechanistic analysis of this convergence behavior. Based on our experimental results and analysis, we uncover the underlying mechanism of convergence: consistently injected self-correction instructions activate moral concepts that reduce model uncertainty, leading to converged performance as the activated moral concepts stabilize over successive rounds. This paper demonstrates the strong potential of moral self-correction by showing that it exhibits a desirable property of converged performance.

Guangliang Liu, Milad Afshari, Xitong Zhang et al.

While task-agnostic debiasing provides notable generalizability and reduced reliance on downstream data, its impact on language modeling ability and the risk of relearning social biases from downstream task-specific data remain as the two most significant challenges when debiasing Pretrained Language Models (PLMs). The impact on language modeling ability can be alleviated given a high-quality and long-contextualized debiasing corpus, but there remains a deficiency in understanding the specifics of relearning biases. We empirically ascertain that the effectiveness of task-agnostic debiasing hinges on the quantitative bias level of both the task-specific data used for downstream applications and the debiased model. We empirically show that the lower bound of the bias level of the downstream fine-tuned model can be approximated by the bias level of the debiased model, in most practical cases. To gain more in-depth understanding about how the parameters of PLMs change during fine-tuning due to the forgetting issue of PLMs, we propose a novel framework which can Propagate Socially-fair Debiasing to Downstream Fine-tuning, ProSocialTuning. Our proposed framework can push the fine-tuned model to approach the bias lower bound during downstream fine-tuning, indicating that the ineffectiveness of debiasing can be alleviated by overcoming the forgetting issue through regularizing successfully debiased attention heads based on the PLMs' bias levels from stages of pretraining and debiasing.

Xitong Zhang, Avrajit Ghosh, Guangliang Liu et al.

Previous research on PAC-Bayes learning theory has focused extensively on establishing tight upper bounds for test errors. A recently proposed training procedure called PAC-Bayes training, updates the model toward minimizing these bounds. Although this approach is theoretically sound, in practice, it has not achieved a test error as low as those obtained by empirical risk minimization (ERM) with carefully tuned regularization hyperparameters. Additionally, existing PAC-Bayes training algorithms often require bounded loss functions and may need a search over priors with additional datasets, which limits their broader applicability. In this paper, we introduce a new PAC-Bayes training algorithm with improved performance and reduced reliance on prior tuning. This is achieved by establishing a new PAC-Bayes bound for unbounded loss and a theoretically grounded approach that involves jointly training the prior and posterior using the same dataset. Our comprehensive evaluations across various classification tasks and neural network architectures demonstrate that the proposed method not only outperforms existing PAC-Bayes training algorithms but also approximately matches the test accuracy of ERM that is optimized by SGD/Adam using various regularization methods with optimal hyperparameters.

Shihang Feng, Peng Jin, Xitong Zhang et al.

Multi-physical inversion plays a critical role in geophysics. It has been widely used to infer various physical properties~(such as velocity and conductivity). Among those inversion problems, some are explicitly governed by partial differential equations~(PDEs), while others are not. Without explicit governing equations, conventional multi-physical inversion techniques will not be feasible and data-driven inversion requires expensive full labels. To overcome this issue, we develop a new data-driven multi-physics inversion technique with extremely weak supervision. Our key finding is that the pseudo labels can be constructed by learning the local relationship among geophysical properties at very sparse well-logging locations. We explore a multi-physics inversion problem from two distinct measurements~(seismic and EM data) to three geophysical properties~(velocity, conductivity, and CO$_2$ saturation). Our results show that we are able to invert for properties without explicit governing equations. Moreover, the label data on three geophysical properties can be significantly reduced by 50 times~(from 100 down to only 2 locations).

Peng Jin, Xitong Zhang, Yinpeng Chen et al.

This paper investigates unsupervised learning of Full-Waveform Inversion (FWI), which has been widely used in geophysics to estimate subsurface velocity maps from seismic data. This problem is mathematically formulated by a second order partial differential equation (PDE), but is hard to solve. Moreover, acquiring velocity map is extremely expensive, making it impractical to scale up a supervised approach to train the mapping from seismic data to velocity maps with convolutional neural networks (CNN). We address these difficulties by integrating PDE and CNN in a loop, thus shifting the paradigm to unsupervised learning that only requires seismic data. In particular, we use finite difference to approximate the forward modeling of PDE as a differentiable operator (from velocity map to seismic data) and model its inversion by CNN (from seismic data to velocity map). Hence, we transform the supervised inversion task into an unsupervised seismic data reconstruction task. We also introduce a new large-scale dataset OpenFWI, to establish a more challenging benchmark for the community. Experiment results show that our model (using seismic data alone) yields comparable accuracy to the supervised counterpart (using both seismic data and velocity map). Furthermore, it outperforms the supervised model when involving more seismic data.

Yuxin Yang, Xitong Zhang, Qiang Guan et al.

Deep learning and data-driven approaches have shown great potential in scientific domains. The promise of data-driven techniques relies on the availability of a large volume of high-quality training datasets. Due to the high cost of obtaining data through expensive physical experiments, instruments, and simulations, data augmentation techniques for scientific applications have emerged as a new direction for obtaining scientific data recently. However, existing data augmentation techniques originating from computer vision, yield physically unacceptable data samples that are not helpful for the domain problems that we are interested in. In this paper, we develop new data augmentation techniques based on convolutional neural networks. Specifically, our generative models leverage different physics knowledge (such as governing equations, observable perception, and physics phenomena) to improve the quality of the synthetic data. To validate the effectiveness of our data augmentation techniques, we apply them to solve a subsurface seismic full-waveform inversion using simulated CO$_2$ leakage data. Our interest is to invert for subsurface velocity models associated with very small CO$_2$ leakage. We validate the performance of our methods using comprehensive numerical tests. Via comparison and analysis, we show that data-driven seismic imaging can be significantly enhanced by using our data augmentation techniques. Particularly, the imaging quality has been improved by 15% in test scenarios of general-sized leakage and 17% in small-sized leakage when using an augmented training set obtained with our techniques.

Shihang Feng, Xitong Zhang, Brendt Wohlberg et al.

4D seismic imaging has been widely used in CO$_2$ sequestration projects to monitor the fluid flow in the volumetric subsurface region that is not sampled by wells. Ideally, real-time monitoring and near-future forecasting would provide site operators with great insights to understand the dynamics of the subsurface reservoir and assess any potential risks. However, due to obstacles such as high deployment cost, availability of acquisition equipment, exclusion zones around surface structures, only very sparse seismic imaging data can be obtained during monitoring. That leads to an unavoidable and growing knowledge gap over time. The operator needs to understand the fluid flow throughout the project lifetime and the seismic data are only available at a limited number of times. This is insufficient for understanding the reservoir behavior. To overcome those challenges, we have developed spatio-temporal neural-network-based models that can produce high-fidelity interpolated or extrapolated images effectively and efficiently. Specifically, our models are built on an autoencoder, and incorporate the long short-term memory (LSTM) structure with a new loss function regularized by optical flow. We validate the performance of our models using real 4D post-stack seismic imaging data acquired at the Sleipner CO$_2$ sequestration field. We employ two different strategies in evaluating our models. Numerically, we compare our models with different baseline approaches using classic pixel-based metrics. We also conduct a blind survey and collect a total of 20 responses from domain experts to evaluate the quality of data generated by our models. Via both numerical and expert evaluation, we conclude that our models can produce high-quality 2D/3D seismic imaging data at a reasonable cost, offering the possibility of real-time monitoring or even near-future forecasting of the CO$_2$ storage reservoir.

Xitong Zhang, Yixuan He, Nathan Brugnone et al.

The prevalence of graph-based data has spurred the rapid development of graph neural networks (GNNs) and related machine learning algorithms. Yet, despite the many datasets naturally modeled as directed graphs, including citation, website, and traffic networks, the vast majority of this research focuses on undirected graphs. In this paper, we propose MagNet, a spectral GNN for directed graphs based on a complex Hermitian matrix known as the magnetic Laplacian. This matrix encodes undirected geometric structure in the magnitude of its entries and directional information in their phase. A "charge" parameter attunes spectral information to variation among directed cycles. We apply our network to a variety of directed graph node classification and link prediction tasks showing that MagNet performs well on all tasks and that its performance exceeds all other methods on a majority of such tasks. The underlying principles of MagNet are such that it can be adapted to other spectral GNN architectures.