Out-of-distribution (OOD) generalization has emerged as a critical challenge in graph learning, as real-world graph data often exhibit diverse and shifting environments that traditional models fail to generalize across. A promising solution to address this issue is graph invariant learning (GIL), which aims to learn invariant representations by disentangling label-correlated invariant subgraphs from environment-specific subgraphs. However, existing GIL methods face two major challenges: (1) the difficulty of capturing and modeling diverse environments in graph data, and (2) the semantic cliff, where invariant subgraphs from different classes are difficult to distinguish, leading to poor class separability and increased misclassifications. To tackle these challenges, we propose a novel method termed Multi-Prototype Hyperspherical Invariant Learning (MPHIL), which introduces two key innovations: (1) hyperspherical invariant representation extraction, enabling robust and highly discriminative hyperspherical invariant feature extraction, and (2) multi-prototype hyperspherical classification, which employs class prototypes as intermediate variables to eliminate the need for explicit environment modeling in GIL and mitigate the semantic cliff issue. Derived from the theoretical framework of GIL, we introduce two novel objective functions: the invariant prototype matching loss to ensure samples are matched to the correct class prototypes, and the prototype separation loss to increase the distinction between prototypes of different classes in the hyperspherical space. Extensive experiments on 11 OOD generalization benchmark datasets demonstrate that MPHIL achieves state-of-the-art performance, significantly outperforming existing methods across graph data from various domains and with different distribution shifts.

Graph Neural Networks (GNNs) have shown great success in various graph-based learning tasks. However, it often faces the issue of over-smoothing as the model depth increases, which causes all node representations to converge to a single value and become indistinguishable. This issue stems from the inherent limitations of GNNs, which struggle to distinguish the importance of information from different neighborhoods. In this paper, we introduce MbaGCN, a novel graph convolutional architecture that draws inspiration from the Mamba paradigm-originally designed for sequence modeling. MbaGCN presents a new backbone for GNNs, consisting of three key components: the Message Aggregation Layer, the Selective State Space Transition Layer, and the Node State Prediction Layer. These components work in tandem to adaptively aggregate neighborhood information, providing greater flexibility and scalability for deep GNN models. While MbaGCN may not consistently outperform all existing methods on each dataset, it provides a foundational framework that demonstrates the effective integration of the Mamba paradigm into graph representation learning. Through extensive experiments on benchmark datasets, we demonstrate that MbaGCN paves the way for future advancements in graph neural network research.

As the development and application of Large Language Models (LLMs) continue to advance rapidly, enhancing their trustworthiness and aligning them with human preferences has become a critical area of research. Traditional methods rely heavily on extensive data for Reinforcement Learning from Human Feedback (RLHF), but representation engineering offers a new, training-free approach. This technique leverages semantic features to control the representation of LLM's intermediate hidden states, enabling the model to meet specific requirements such as increased honesty or heightened safety awareness. However, a significant challenge arises when attempting to fulfill multiple requirements simultaneously. It proves difficult to encode various semantic contents, like honesty and safety, into a singular semantic feature, restricting its practicality. In this work, we address this issue through ``Sparse Activation Control''. By delving into the intrinsic mechanisms of LLMs, we manage to identify and pinpoint components that are closely related to specific tasks within the model, i.e., attention heads. These heads display sparse characteristics that allow for near-independent control over different tasks. Our experiments, conducted on the open-source Llama series models, have yielded encouraging results. The models were able to align with human preferences on issues of safety, factuality, and bias concurrently.

Knowledge graphs (KGs) play a pivotal role in knowledge-intensive tasks across specialized domains, where the acquisition of precise and dependable knowledge is crucial. However, existing KG construction methods heavily rely on human intervention to attain qualified KGs, which severely hinders the practical applicability in real-world scenarios. To address this challenge, we propose a general KG construction framework, named SAC-KG, to exploit large language models (LLMs) as Skilled Automatic Constructors for domain Knowledge Graph. SAC-KG effectively involves LLMs as domain experts to generate specialized and precise multi-level KGs. Specifically, SAC-KG consists of three components: Generator, Verifier, and Pruner. For a given entity, Generator produces its relations and tails from raw domain corpora, to construct a specialized single-level KG. Verifier and Pruner then work together to ensure precision by correcting generation errors and determining whether newly produced tails require further iteration for the next-level KG.Experiments demonstrate that SAC-KG automatically constructs a domain KG at the scale of over one million nodes and achieves a precision of 89.32%, leading to a superior performance with over 20% increase in precision rate compared to existing state-of-the-art methods for the KG construction task.

Large language models (LLMs) have demonstrated remarkable potential across numerous applications and have shown an emergent ability to tackle complex reasoning tasks, such as mathematical computations. However, even for the simplest arithmetic calculations, the intrinsic mechanisms behind LLMs remain mysterious, making it challenging to ensure reliability. In this work, we delve into uncovering a specific mechanism by which LLMs execute calculations. Through comprehensive experiments, we find that LLMs frequently involve a small fraction (< 5%) of attention heads, which play a pivotal role in focusing on operands and operators during calculation processes. Subsequently, the information from these operands is processed through multi-layer perceptrons (MLPs), progressively leading to the final solution. These pivotal heads/MLPs, though identified on a specific dataset, exhibit transferability across different datasets and even distinct tasks. This insight prompted us to investigate the potential benefits of selectively fine-tuning these essential heads/MLPs to boost the LLMs' computational performance. We empirically find that such precise tuning can yield notable enhancements on mathematical prowess, without compromising the performance on non-mathematical tasks. Our work serves as a preliminary exploration into the arithmetic calculation abilities inherent in LLMs, laying a solid foundation to reveal more intricate mathematical tasks.

To build safe and reliable graph machine learning systems, unsupervised graph-level anomaly detection (GLAD) and unsupervised graph-level out-of-distribution (OOD) detection (GLOD) have received significant attention in recent years. Though those two lines of research indeed share the same objective, they have been studied independently in the community due to distinct evaluation setups, creating a gap that hinders the application and evaluation of methods from one to the other. To bridge the gap, in this work, we present a Unified Benchmark for unsupervised Graph-level OOD and anomaly Detection (our method), a comprehensive evaluation framework that unifies GLAD and GLOD under the concept of generalized graph-level OOD detection. Our benchmark encompasses 35 datasets spanning four practical anomaly and OOD detection scenarios, facilitating the comparison of 16 representative GLAD/GLOD methods. We conduct multi-dimensional analyses to explore the effectiveness, generalizability, robustness, and efficiency of existing methods, shedding light on their strengths and limitations. Furthermore, we provide an open-source codebase (https://github.com/UB-GOLD/UB-GOLD) of our method to foster reproducible research and outline potential directions for future investigations based on our insights.

The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID) classification performance since they share the same representation learning model. In this work, we propose to detect OOD molecules by adopting an auxiliary diffusion model-based framework, which compares similarities between input molecules and reconstructed graphs. Due to the generative bias towards reconstructing ID training samples, the similarity scores of OOD molecules will be much lower to facilitate detection. Although it is conceptually simple, extending this vanilla framework to practical detection applications is still limited by two significant challenges. First, the popular similarity metrics based on Euclidian distance fail to consider the complex graph structure. Second, the generative model involving iterative denoising steps is time-consuming especially when it runs on the enormous pool of drugs. To address these challenges, our research pioneers an approach of Prototypical Graph Reconstruction for Molecular OOD Detection, dubbed as PGR-MOOD and hinges on three innovations: i) An effective metric to comprehensively quantify the matching degree of input and reconstructed molecules; ii) A creative graph generator to construct prototypical graphs that are in line with ID but away from OOD; iii) An efficient and scalable OOD detector to compare the similarity between test samples and pre-constructed prototypical graphs and omit the generative process on every new molecule. Extensive experiments on ten benchmark datasets and six baselines are conducted to demonstrate our superiority.

This work presents a distributed algorithm for resolving cooperative multi-vehicle conflicts in highly constrained spaces. By formulating the conflict resolution problem as a Multi-Agent Reinforcement Learning (RL) problem, we can train a policy offline to drive the vehicles towards their destinations safely and efficiently in a simplified discrete environment. During the online execution, each vehicle first simulates the interaction among vehicles with the trained policy to obtain its strategy, which is used to guide the computation of a reference trajectory. A distributed Model Predictive Controller (MPC) is then proposed to track the reference while avoiding collisions. The preliminary results show that the combination of RL and distributed MPC has the potential to guide vehicles to resolve conflicts safely and smoothly while being less computationally demanding than the centralized approach.

Knowledge Distillation (KD) is a popular technique to transfer knowledge from a teacher model or ensemble to a student model. Its success is generally attributed to the privileged information on similarities/consistency between the class distributions or intermediate feature representations of the teacher model and the student model. However, directly pushing the student model to mimic the probabilities/features of the teacher model to a large extent limits the student model in learning undiscovered knowledge/features. In this paper, we propose a novel inheritance and exploration knowledge distillation framework (IE-KD), in which a student model is split into two parts - inheritance and exploration. The inheritance part is learned with a similarity loss to transfer the existing learned knowledge from the teacher model to the student model, while the exploration part is encouraged to learn representations different from the inherited ones with a dis-similarity loss. Our IE-KD framework is generic and can be easily combined with existing distillation or mutual learning methods for training deep neural networks. Extensive experiments demonstrate that these two parts can jointly push the student model to learn more diversified and effective representations, and our IE-KD can be a general technique to improve the student network to achieve SOTA performance. Furthermore, by applying our IE-KD to the training of two networks, the performance of both can be improved w.r.t. deep mutual learning. The code and models of IE-KD will be make publicly available at https://github.com/yellowtownhz/IE-KD.

Skeleton-based human action recognition has attracted much attention with the prevalence of accessible depth sensors. Recently, graph convolutional networks (GCNs) have been widely used for this task due to their powerful capability to model graph data. The topology of the adjacency graph is a key factor for modeling the correlations of the input skeletons. Thus, previous methods mainly focus on the design/learning of the graph topology. But once the topology is learned, only a single-scale feature and one transformation exist in each layer of the networks. Many insights, such as multi-scale information and multiple sets of transformations, that have been proven to be very effective in convolutional neural networks (CNNs), have not been investigated in GCNs. The reason is that, due to the gap between graph-structured skeleton data and conventional image/video data, it is very challenging to embed these insights into GCNs. To overcome this gap, we reinvent the split-transform-merge strategy in GCNs for skeleton sequence processing. Specifically, we design a simple and highly modularized graph convolutional network architecture for skeleton-based action recognition. Our network is constructed by repeating a building block that aggregates multi-granularity information from both the spatial and temporal paths. Extensive experiments demonstrate that our network outperforms state-of-the-art methods by a significant margin with only 1/5 of the parameters and 1/10 of the FLOPs.