Domain Generalization Deep Graph Transformation

Graph transformation that predicts graph transition from one mode to another is an important and common problem. Despite much progress in developing advanced graph transformation techniques in recent years, the fundamental assumption typically required in machine-learning models that the testing and training data preserve the same distribution does not always hold. As a result, domain generalization graph transformation that predicts graphs not available in the training data is under-explored, with multiple key challenges to be addressed including (1) the extreme space complexity when training on all input-output mode combinations, (2) difference of graph topologies between the input and the output modes, and (3) how to generalize the model to (unseen) target domains that are not in the training data. To fill the gap, we propose a multi-input, multi-output, hypernetwork-based graph neural network (MultiHyperGNN) that employs a encoder and a decoder to encode topologies of both input and output modes and semi-supervised link prediction to enhance the graph transformation task. Instead of training on all mode combinations, MultiHyperGNN preserves a constant space complexity with the encoder and the decoder produced by two novel hypernetworks. Comprehensive experiments show that MultiHyperGNN has a superior performance than competing models in both prediction and domain generalization tasks.

Deep Graph Representation Learning and Optimization for Influence Maximization

Influence maximization (IM) is formulated as selecting a set of initial users from a social network to maximize the expected number of influenced users. Researchers have made great progress in designing various traditional methods, and their theoretical design and performance gain are close to a limit. In the past few years, learning-based IM methods have emerged to achieve stronger generalization ability to unknown graphs than traditional ones. However, the development of learning-based IM methods is still limited by fundamental obstacles, including 1) the difficulty of effectively solving the objective function; 2) the difficulty of characterizing the diversified underlying diffusion patterns; and 3) the difficulty of adapting the solution under various node-centrality-constrained IM variants. To cope with the above challenges, we design a novel framework DeepIM to generatively characterize the latent representation of seed sets, and we propose to learn the diversified information diffusion pattern in a data-driven and end-to-end manner. Finally, we design a novel objective function to infer optimal seed sets under flexible node-centrality-based budget constraints. Extensive analyses are conducted over both synthetic and real-world datasets to demonstrate the overall performance of DeepIM. The code and data are available at: https://github.com/triplej0079/DeepIM.

Molecular Design Based on Integer Programming and Splitting Data Sets by Hyperplanes

A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that simulates the computation process of a feature function defined by a two-layered model on chemical graphs and a prediction function constructed by a machine learning method. To improve the learning performance of prediction functions in the framework, we design a method that splits a given data set $\mathcal{C}$ into two subsets $\mathcal{C}^{(i)},i=1,2$ by a hyperplane in a chemical space so that most compounds in the first (resp., second) subset have observed values lower (resp., higher) than a threshold $\theta$. We construct a prediction function $\psi$ to the data set $\mathcal{C}$ by combining prediction functions $\psi_i,i=1,2$ each of which is constructed on $\mathcal{C}^{(i)}$ independently. The results of our computational experiments suggest that the proposed method improved the learning performance for several chemical properties to which a good prediction function has been difficult to construct.

Dealing With Heterogeneous 3D MR Knee Images: A Federated Few-Shot Learning Method With Dual Knowledge Distillation

Federated Learning has gained popularity among medical institutions since it enables collaborative training between clients (e.g., hospitals) without aggregating data. However, due to the high cost associated with creating annotations, especially for large 3D image datasets, clinical institutions do not have enough supervised data for training locally. Thus, the performance of the collaborative model is subpar under limited supervision. On the other hand, large institutions have the resources to compile data repositories with high-resolution images and labels. Therefore, individual clients can utilize the knowledge acquired in the public data repositories to mitigate the shortage of private annotated images. In this paper, we propose a federated few-shot learning method with dual knowledge distillation. This method allows joint training with limited annotations across clients without jeopardizing privacy. The supervised learning of the proposed method extracts features from limited labeled data in each client, while the unsupervised data is used to distill both feature and response-based knowledge from a national data repository to further improve the accuracy of the collaborative model and reduce the communication cost. Extensive evaluations are conducted on 3D magnetic resonance knee images from a private clinical dataset. Our proposed method shows superior performance and less training time than other semi-supervised federated learning methods. Codes and additional visualization results are available at https://github.com/hexiaoxiao-cs/fedml-knee.

Knowledge-enhanced Neural Machine Reasoning: A Review

Knowledge-enhanced neural machine reasoning has garnered significant attention as a cutting-edge yet challenging research area with numerous practical applications. Over the past few years, plenty of studies have leveraged various forms of external knowledge to augment the reasoning capabilities of deep models, tackling challenges such as effective knowledge integration, implicit knowledge mining, and problems of tractability and optimization. However, there is a dearth of a comprehensive technical review of the existing knowledge-enhanced reasoning techniques across the diverse range of application domains. This survey provides an in-depth examination of recent advancements in the field, introducing a novel taxonomy that categorizes existing knowledge-enhanced methods into two primary categories and four subcategories. We systematically discuss these methods and highlight their correlations, strengths, and limitations. Finally, we elucidate the current application domains and provide insight into promising prospects for future research.

Saliency-Augmented Memory Completion for Continual Learning

Continual Learning is considered a key step toward next-generation Artificial Intelligence. Among various methods, replay-based approaches that maintain and replay a small episodic memory of previous samples are one of the most successful strategies against catastrophic forgetting. However, since forgetting is inevitable given bounded memory and unbounded tasks, how to forget is a problem continual learning must address. Therefore, beyond simply avoiding catastrophic forgetting, an under-explored issue is how to reasonably forget while ensuring the merits of human memory, including 1. storage efficiency, 2. generalizability, and 3. some interpretability. To achieve these simultaneously, our paper proposes a new saliency-augmented memory completion framework for continual learning, inspired by recent discoveries in memory completion separation in cognitive neuroscience. Specifically, we innovatively propose to store the part of the image most important to the tasks in episodic memory by saliency map extraction and memory encoding. When learning new tasks, previous data from memory are inpainted by an adaptive data generation module, which is inspired by how humans complete episodic memory. The module's parameters are shared across all tasks and it can be jointly trained with a continual learning classifier as bilevel optimization. Extensive experiments on several continual learning and image classification benchmarks demonstrate the proposed method's effectiveness and efficiency.

Going Beyond XAI: A Systematic Survey for Explanation-Guided Learning

As the societal impact of Deep Neural Networks (DNNs) grows, the goals for advancing DNNs become more complex and diverse, ranging from improving a conventional model accuracy metric to infusing advanced human virtues such as fairness, accountability, transparency (FaccT), and unbiasedness. Recently, techniques in Explainable Artificial Intelligence (XAI) are attracting considerable attention, and have tremendously helped Machine Learning (ML) engineers in understanding AI models. However, at the same time, we started to witness the emerging need beyond XAI among AI communities; based on the insights learned from XAI, how can we better empower ML engineers in steering their DNNs so that the model's reasonableness and performance can be improved as intended? This article provides a timely and extensive literature overview of the field Explanation-Guided Learning (EGL), a domain of techniques that steer the DNNs' reasoning process by adding regularization, supervision, or intervention on model explanations. In doing so, we first provide a formal definition of EGL and its general learning paradigm. Secondly, an overview of the key factors for EGL evaluation, as well as summarization and categorization of existing evaluation procedures and metrics for EGL are provided. Finally, the current and potential future application areas and directions of EGL are discussed, and an extensive experimental study is presented aiming at providing comprehensive comparative studies among existing EGL models in various popular application domains, such as Computer Vision (CV) and Natural Language Processing (NLP) domains.