GOODAT: Towards Test-time Graph Out-of-Distribution Detection

Graph neural networks (GNNs) have found widespread application in modeling graph data across diverse domains. While GNNs excel in scenarios where the testing data shares the distribution of their training counterparts (in distribution, ID), they often exhibit incorrect predictions when confronted with samples from an unfamiliar distribution (out-of-distribution, OOD). To identify and reject OOD samples with GNNs, recent studies have explored graph OOD detection, often focusing on training a specific model or modifying the data on top of a well-trained GNN. Despite their effectiveness, these methods come with heavy training resources and costs, as they need to optimize the GNN-based models on training data. Moreover, their reliance on modifying the original GNNs and accessing training data further restricts their universality. To this end, this paper introduces a method to detect Graph Out-of-Distribution At Test-time (namely GOODAT), a data-centric, unsupervised, and plug-and-play solution that operates independently of training data and modifications of GNN architecture. With a lightweight graph masker, GOODAT can learn informative subgraphs from test samples, enabling the capture of distinct graph patterns between OOD and ID samples. To optimize the graph masker, we meticulously design three unsupervised objective functions based on the graph information bottleneck principle, motivating the masker to capture compact yet informative subgraphs for OOD detection. Comprehensive evaluations confirm that our GOODAT method outperforms state-of-the-art benchmarks across a variety of real-world datasets. The code is available at Github: https://github.com/Ee1s/GOODAT

GraphGuard: Detecting and Counteracting Training Data Misuse in Graph Neural Networks

The emergence of Graph Neural Networks (GNNs) in graph data analysis and their deployment on Machine Learning as a Service platforms have raised critical concerns about data misuse during model training. This situation is further exacerbated due to the lack of transparency in local training processes, potentially leading to the unauthorized accumulation of large volumes of graph data, thereby infringing on the intellectual property rights of data owners. Existing methodologies often address either data misuse detection or mitigation, and are primarily designed for local GNN models rather than cloud-based MLaaS platforms. These limitations call for an effective and comprehensive solution that detects and mitigates data misuse without requiring exact training data while respecting the proprietary nature of such data. This paper introduces a pioneering approach called GraphGuard, to tackle these challenges. We propose a training-data-free method that not only detects graph data misuse but also mitigates its impact via targeted unlearning, all without relying on the original training data. Our innovative misuse detection technique employs membership inference with radioactive data, enhancing the distinguishability between member and non-member data distributions. For mitigation, we utilize synthetic graphs that emulate the characteristics previously learned by the target model, enabling effective unlearning even in the absence of exact graph data. We conduct comprehensive experiments utilizing four real-world graph datasets to demonstrate the efficacy of GraphGuard in both detection and unlearning. We show that GraphGuard attains a near-perfect detection rate of approximately 100% across these datasets with various GNN models. In addition, it performs unlearning by eliminating the impact of the unlearned graph with a marginal decrease in accuracy (less than 5%).

Relightful Harmonization: Lighting-aware Portrait Background Replacement

Portrait harmonization aims to composite a subject into a new background, adjusting its lighting and color to ensure harmony with the background scene. Existing harmonization techniques often only focus on adjusting the global color and brightness of the foreground and ignore crucial illumination cues from the background such as apparent lighting direction, leading to unrealistic compositions. We introduce Relightful Harmonization, a lighting-aware diffusion model designed to seamlessly harmonize sophisticated lighting effect for the foreground portrait using any background image. Our approach unfolds in three stages. First, we introduce a lighting representation module that allows our diffusion model to encode lighting information from target image background. Second, we introduce an alignment network that aligns lighting features learned from image background with lighting features learned from panorama environment maps, which is a complete representation for scene illumination. Last, to further boost the photorealism of the proposed method, we introduce a novel data simulation pipeline that generates synthetic training pairs from a diverse range of natural images, which are used to refine the model. Our method outperforms existing benchmarks in visual fidelity and lighting coherence, showing superior generalization in real-world testing scenarios, highlighting its versatility and practicality.

Perceptual Artifacts Localization for Image Synthesis Tasks

Recent advancements in deep generative models have facilitated the creation of photo-realistic images across various tasks. However, these generated images often exhibit perceptual artifacts in specific regions, necessitating manual correction. In this study, we present a comprehensive empirical examination of Perceptual Artifacts Localization (PAL) spanning diverse image synthesis endeavors. We introduce a novel dataset comprising 10,168 generated images, each annotated with per-pixel perceptual artifact labels across ten synthesis tasks. A segmentation model, trained on our proposed dataset, effectively localizes artifacts across a range of tasks. Additionally, we illustrate its proficiency in adapting to previously unseen models using minimal training samples. We further propose an innovative zoom-in inpainting pipeline that seamlessly rectifies perceptual artifacts in the generated images. Through our experimental analyses, we elucidate several practical downstream applications, such as automated artifact rectification, non-referential image quality evaluation, and abnormal region detection in images. The dataset and code are released.

M-OFDFT: Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by the kinetic energy density functional, which is notoriously hard to approximate for non-periodic molecular systems. In this work, we propose M-OFDFT, an OFDFT approach capable of solving molecular systems using a deep-learning functional model. We build the essential nonlocality into the model, which is made affordable by the concise density representation as expansion coefficients under an atomic basis. With techniques to address unconventional learning challenges therein, M-OFDFT achieves a comparable accuracy with Kohn-Sham DFT on a wide range of molecules untouched by OFDFT before. More attractively, M-OFDFT extrapolates well to molecules much larger than those in training, which unleashes the appealing scaling for studying large molecules including proteins, representing an advancement of the accuracy-efficiency trade-off frontier in quantum chemistry.

Lifelike Agility and Play on Quadrupedal Robots using Reinforcement Learning and Generative Pre-trained Models

Summarizing knowledge from animals and human beings inspires robotic innovations. In this work, we propose a framework for driving legged robots act like real animals with lifelike agility and strategy in complex environments. Inspired by large pre-trained models witnessed with impressive performance in language and image understanding, we introduce the power of advanced deep generative models to produce motor control signals stimulating legged robots to act like real animals. Unlike conventional controllers and end-to-end RL methods that are task-specific, we propose to pre-train generative models over animal motion datasets to preserve expressive knowledge of animal behavior. The pre-trained model holds sufficient primitive-level knowledge yet is environment-agnostic. It is then reused for a successive stage of learning to align with the environments by traversing a number of challenging obstacles that are rarely considered in previous approaches, including creeping through narrow spaces, jumping over hurdles, freerunning over scattered blocks, etc. Finally, a task-specific controller is trained to solve complex downstream tasks by reusing the knowledge from previous stages. Enriching the knowledge regarding each stage does not affect the usage of other levels of knowledge. This flexible framework offers the possibility of continual knowledge accumulation at different levels. We successfully apply the trained multi-level controllers to the MAX robot, a quadrupedal robot developed in-house, to mimic animals, traverse complex obstacles, and play in a designed challenging multi-agent Chase Tag Game, where lifelike agility and strategy emerge on the robots. The present research pushes the frontier of robot control with new insights on reusing multi-level pre-trained knowledge and solving highly complex downstream tasks in the real world.

Neural Categorical Priors for Physics-Based Character Control

Recent advances in learning reusable motion priors have demonstrated their effectiveness in generating naturalistic behaviors. In this paper, we propose a new learning framework in this paradigm for controlling physics-based characters with significantly improved motion quality and diversity over existing state-of-the-art methods. The proposed method uses reinforcement learning (RL) to initially track and imitate life-like movements from unstructured motion clips using the discrete information bottleneck, as adopted in the Vector Quantized Variational AutoEncoder (VQ-VAE). This structure compresses the most relevant information from the motion clips into a compact yet informative latent space, i.e., a discrete space over vector quantized codes. By sampling codes in the space from a trained categorical prior distribution, high-quality life-like behaviors can be generated, similar to the usage of VQ-VAE in computer vision. Although this prior distribution can be trained with the supervision of the encoder's output, it follows the original motion clip distribution in the dataset and could lead to imbalanced behaviors in our setting. To address the issue, we further propose a technique named prior shifting to adjust the prior distribution using curiosity-driven RL. The outcome distribution is demonstrated to offer sufficient behavioral diversity and significantly facilitates upper-level policy learning for downstream tasks. We conduct comprehensive experiments using humanoid characters on two challenging downstream tasks, sword-shield striking and two-player boxing game. Our results demonstrate that the proposed framework is capable of controlling the character to perform considerably high-quality movements in terms of behavioral strategies, diversity, and realism. Videos, codes, and data are available at https://tencent-roboticsx.github.io/NCP/.

Tissue Segmentation of Thick-Slice Fetal Brain MR Scans with Guidance from High-Quality Isotropic Volumes

Accurate tissue segmentation of thick-slice fetal brain magnetic resonance (MR) scans is crucial for both reconstruction of isotropic brain MR volumes and the quantification of fetal brain development. However, this task is challenging due to the use of thick-slice scans in clinically-acquired fetal brain data. To address this issue, we propose to leverage high-quality isotropic fetal brain MR volumes (and also their corresponding annotations) as guidance for segmentation of thick-slice scans. Due to existence of significant domain gap between high-quality isotropic volume (i.e., source data) and thick-slice scans (i.e., target data), we employ a domain adaptation technique to achieve the associated knowledge transfer (from high-quality <source> volumes to thick-slice <target> scans). Specifically, we first register the available high-quality isotropic fetal brain MR volumes across different gestational weeks to construct longitudinally-complete source data. To capture domain-invariant information, we then perform Fourier decomposition to extract image content and style codes. Finally, we propose a novel Cycle-Consistent Domain Adaptation Network (C2DA-Net) to efficiently transfer the knowledge learned from high-quality isotropic volumes for accurate tissue segmentation of thick-slice scans. Our C2DA-Net can fully utilize a small set of annotated isotropic volumes to guide tissue segmentation on unannotated thick-slice scans. Extensive experiments on a large-scale dataset of 372 clinically acquired thick-slice MR scans demonstrate that our C2DA-Net achieves much better performance than cutting-edge methods quantitatively and qualitatively.

Recent Advances in Hierarchical Multi-label Text Classification: A Survey

Hierarchical multi-label text classification aims to classify the input text into multiple labels, among which the labels are structured and hierarchical. It is a vital task in many real world applications, e.g. scientific literature archiving. In this paper, we survey the recent progress of hierarchical multi-label text classification, including the open sourced data sets, the main methods, evaluation metrics, learning strategies and the current challenges. A few future research directions are also listed for community to further improve this field.

Neural Quantile Optimization for Edge-Cloud Computing

We seek the best traffic allocation scheme for the edge-cloud computing network that satisfies constraints and minimizes the cost based on burstable billing. First, for a fixed network topology, we formulate a family of integer programming problems with random parameters describing the various traffic demands. Then, to overcome the difficulty caused by the discrete feature of the problem, we generalize the Gumbel-softmax reparameterization method to induce an unconstrained continuous optimization problem as a regularized continuation of the discrete problem. Finally, we introduce the Gumbel-softmax sampling network to solve the optimization problems via unsupervised learning. The network structure reflects the edge-cloud computing topology and is trained to minimize the expectation of the cost function for unconstrained continuous optimization problems. The trained network works as an efficient traffic allocation scheme sampler, remarkably outperforming the random strategy in feasibility and cost function value. Besides testing the quality of the output allocation scheme, we examine the generalization property of the network by increasing the time steps and the number of users. We also feed the solution to existing integer optimization solvers as initial conditions and verify the warm-starts can accelerate the short-time iteration process. The framework is general with solid performance, and the decoupled feature of the random neural networks is adequate for practical implementations.