Knowledge graph reasoning (KGR), aiming to deduce new facts from existing facts based on mined logic rules underlying knowledge graphs (KGs), has become a fast-growing research direction. It has been proven to significantly benefit the usage of KGs in many AI applications, such as question answering and recommendation systems, etc. According to the graph types, the existing KGR models can be roughly divided into three categories, i.e., static models, temporal models, and multi-modal models. The early works in this domain mainly focus on static KGR and tend to directly apply general knowledge graph embedding models to the reasoning task. However, these models are not suitable for more complex but practical tasks, such as inductive static KGR, temporal KGR, and multi-modal KGR. To this end, multiple works have been developed recently, but no survey papers and open-source repositories comprehensively summarize and discuss models in this important direction. To fill the gap, we conduct a survey for knowledge graph reasoning tracing from static to temporal and then to multi-modal KGs. Concretely, the preliminaries, summaries of KGR models, and typical datasets are introduced and discussed consequently. Moreover, we discuss the challenges and potential opportunities. The corresponding open-source repository is shared on GitHub: https://github.com/LIANGKE23/Awesome-Knowledge-Graph-Reasoning.

pdf/a-survey-of-knowledge-graph-reasoning-on-graph-types-static-2b7yzotv.pdf

A Survey of Knowledge Graph Reasoning on Graph Types: Static, Dynamic, and Multimodal

Ponzi schemes, a form of scam, have been discovered in Ethereum smart contracts in recent years, causing massive financial losses. Rule-based detection approaches rely on predefined rules with limited capabilities and domain knowledge dependency. Additionally, using static information like opcodes and transactions for machine learning models fails to effectively characterize the Ponzi contracts, resulting in poor reliability and interpretability. In this paper, we propose PonziGuard, an efficient Ponzi scheme detection approach based on contract runtime behavior. Inspired by the observation that a contract's runtime behavior is more effective in disguising Ponzi contracts from the innocent contracts, Ponzi-Guard establishes a comprehensive graph representation called contract runtime behavior graph (CRBG), to accurately depict the behavior of Ponzi contracts. Furthermore, it formulates the detection process as a graph classification task, enhancing its overall effectiveness. We conducted comparative experiments on a ground-truth dataset and applied PonziGuard to Ethereum Mainnet. The results show that PonziGuard outperforms the current state-of-the-art approaches and is also effective in open environments. Using PonziGuard, we have identified 805 Ponzi contracts on Ethereum Mainnet, which have resulted in an estimated economic loss of 281,700 Ether or approximately $500 million USD.

PonziGuard: Detecting Ponzi Schemes on Ethereum with Contract Runtime Behavior Graph (CRBG)

Out-of-distribution (OOD) detection discerns OOD data where the predictor cannot make valid predictions as in-distribution (ID) data, thereby increasing the reliability of open-world classification. However, it is typically hard to collect real out-of-distribution (OOD) data for training a predictor capable of discerning ID and OOD patterns. This obstacle gives rise to data generation-based learning methods, synthesizing OOD data via data generators for predictor training without requiring any real OOD data. Related methods typically pre-train a generator on ID data and adopt various selection procedures to find those data likely to be the OOD cases. However, generated data may still coincide with ID semantics, i.e., mistaken OOD generation remains, confusing the predictor between ID and OOD data. To this end, we suggest that generated data (with mistaken OOD generation) can be used to devise an auxiliary OOD detection task to facilitate real OOD detection. Specifically, we can ensure that learning from such an auxiliary task is beneficial if the ID and the OOD parts have disjoint supports, with the help of a well-designed training procedure for the predictor. Accordingly, we propose a powerful data generation-based learning method named Auxiliary Task-based OOD Learning (ATOL) that can relieve the mistaken OOD generation. We conduct extensive experiments under various OOD detection setups, demonstrating the effectiveness of our method against its advanced counterparts.

Out-of-distribution Detection Learning with Unreliable Out-of-distribution Sources

Fusion of generative adversarial networks and non-negative tensor decomposition for depression fMRI data analysis

Accurately and efficiently modeling wireless channels, especially estimating path loss value, is crucial to wireless system design and performance optimization. This paper proposes a knowledge and data jointly driven path loss estimation method named PEFNet. PEFNet can predict the total electric field based on its mathematical relationship with the incident field by introducing the Volume Integration Equation into the loss function and scenario environmental information as input. Then, we let PEFNet learn in a supervised manner to compensate for residual error against measured data for refinement. We conduct extensive experiments on two publicly available path loss datasets, RadioMapSeer and RSRPSet, to exhibit the superiority of PEFNet over other state-of-the-art baselines. By comparing overall estimation performance, carrying out ablation study, testing estimation efficiency, and evaluating generalization ability, the results prove that PEFNet is an accurate and efficient method for estimating path loss.

Physics-Informed Neural Networks for Path Loss Estimation by Solving Electromagnetic Integral Equations

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph learning methods to boost prediction performance. However, obtaining the geometric structure of molecules is not feasible in many real-world applications due to the high computational cost. In this work, we propose a novel 3D pre-training framework (dubbed 3D PGT), which pre-trains a model on 3D molecular graphs, and then fine-tunes it on molecular graphs without 3D structures. Based on fact that bond length, bond angle, and dihedral angle are three basic geometric descriptors corresponding to a complete molecular 3D conformer, we first develop a multi-task generative pre-train framework based on these three attributes. Next, to automatically fuse these three generative tasks, we design a surrogate metric using the \textit{total energy} to search for weight distribution of the three pretext task since total energy corresponding to the quality of 3D conformer.Extensive experiments on 2D molecular graphs are conducted to demonstrate the accuracy, efficiency and generalization ability of the proposed 3D PGT compared to various pre-training baselines.

pdf/automated-3d-pre-training-for-molecular-property-prediction-2rn22au7.pdf

Automated 3D Pre-Training for Molecular Property Prediction

Analysis of neuroimaging data (e.g., Magnetic Resonance Imaging, structural and functional MRI) plays an important role in monitoring brain dynamics and probing brain structures. Neuroimaging data are multi-featured and non-linear by nature, and it is a natural way to organise these data as tensors prior to performing automated analyses such as discrimination of neurological disorders like Parkinson's Disease (PD) and Attention Deficit and Hyperactivity Disorder (ADHD). However, the existing approaches are often subject to performance bottlenecks (e.g., conventional feature extraction and deep learning based feature construction), as these can lose the structural information that correlates multiple data dimensions or/and demands excessive empirical and application-specific settings. This study proposes a Deep Factor Learning model on a Hilbert Basis tensor (namely, HB-DFL) to automatically derive latent low-dimensional and concise factors of tensors. This is achieved through the application of multiple Convolutional Neural Networks (CNNs) in a non-linear manner along all possible dimensions with no assumed a priori knowledge. HB-DFL leverages the Hilbert basis tensor to enhance the stability of the solution by regularizing the core tensor to allow any component in a certain domain to interact with any component in the other dimensions. The final multi-domain features are handled through another multi-branch CNN to achieve reliable classification, exemplified here using MRI discrimination as a typical case. A case study of MRI discrimination has been performed on public MRI datasets for discrimination of PD and ADHD. Results indicate that 1) HB-DFL outperforms the counterparts in terms of FIT, mSIR and stability (mSC and umSC) of factor learning; 2) HB-DFL identifies PD and ADHD with an accuracy significantly higher than state-of-the-art methods do. Overall, HB-DFL has significant potentials for neuroimaging data analysis applications with its stability of automatic construction of structural features.

Deep Factor Learning for Accurate Brain Neuroimaging Data Analysis on Discrimination for Structural MRI and Functional MRI.

Graph classification is an important problem with applications across many domains, for which the graph neural networks (GNNs) have been state-of-the-art (SOTA) methods. In the literature, to adopt GNNs for the graph classification task, there are two groups of methods: global pooling and hierarchical pooling. The global pooling methods obtain the graph representation vectors by globally pooling all the node embeddings together at the end of several GNN layers, while the hierarchical pooling methods provide one extra pooling operation between the GNN layers to extract the hierarchical information and improve the graph representations. Both global and hierarchical pooling methods are effective in different scenarios. Due to highly diverse applications, it is challenging to design data-specific pooling methods with human expertise. To address this problem, we propose PAS (Pooling Architecture Search) to design adaptive pooling architectures by using the neural architecture search (NAS). To enable the search space design, we propose a unified pooling framework consisting of four modules: Aggregation, Pooling, Readout, and Merge. Two variants PAS-G and PAS-NE are provided to design the pooling operations in different scales. A set of candidate operations are designed in the search space on top of this framework, and then existing human-designed pooling methods, including global and hierarchical ones, can be incorporated. To enable efficient search, a coarsening strategy is developed to continuously relax the search space, and then a differentiable search method can be adopted. We conduct extensive experiments on six real-world datasets, including the large-scale datasets MR and ogbg-molhiv. Experimental results in this paper demonstrate the effectiveness and efficiency of the proposed PAS in designing the pooling architectures for graph classification. Besides, the Top-1 performance on two Open Graph Benchmark (OGB) datasets further indicates the utility of PAS when facing diverse realistic data. The implementation of PAS is available at: https://github.com/AutoML-Research/PAS.

/pdf/neural-architecture-search-for-gnn-based-graph-2caaotnd.pdf

Neural Architecture Search for GNN-based Graph Classification

Crowd stampede disasters often occur, such as recent ones in Indonesia and South Korea, and crowd simulation is particularly important to prevent and avoid such disasters. Most traditional models for crowd simulation, such as the social force model, are hand-designed formulas, which use Newtonian forces to model the interactions between pedestrians. However, such formula-based methods may not be flexible enough to capture the complex interaction patterns in diverse crowd scenarios. Recently, due to the development of the Internet, a large amount of pedestrian movement data has been collected, allowing us to study crowd simulation in a data-driven way. Inspired by the recent success of graph network-based simulation (GNS), we propose a novel method under the framework of GNS, which simulates the crowd in a data-driven way. Specifically, we propose to model the interactions among people and the environment using a heterogeneous graph. Then, we design a heterogeneous gated message-passing network to learn the interaction pattern that depends on the visual field. Finally, the randomness is introduced by modeling the context’s different influences on pedestrians with a probabilistic emission function. Extensive experiments on synthetic data, controlled-environment data and real-world data are performed. Extensive results show that our model can generally capture the three main factors which contribute to crowd trajectories while adapting to the data characteristics beyond the strong assumption of formulas-based methods. As a result, the proposed method outperforms existing methods by a large margin.

/pdf/learning-to-simulate-crowd-trajectories-with-graph-networks-18cjycx7.pdf

Learning to Simulate Crowd Trajectories with Graph Networks

Knowledge graph (KG) embedding is a fundamental task in natural language processing, and various methods have been proposed to explore semantic patterns in distinctive ways. In this paper, we propose to learn an ensemble by leveraging existing methods in a relation-aware manner. However, exploring these semantics using relation-aware ensemble leads to a much larger search space than general ensemble methods. To address this issue, we propose a divide-search-combine algorithm RelEns-DSC that searches the relation-wise ensemble weights independently. This algorithm has the same computation cost as general ensemble methods but with much better performance. Experimental results on benchmark datasets demonstrate the effectiveness of the proposed method in efficiently searching relation-aware ensemble weights and achieving state-of-the-art embedding performance. The code is public at https://github.com/LARS-research/RelEns.

pdf/relation-aware-ensemble-learning-for-knowledge-graph-4apnfa6vl2.pdf

Relation-aware Ensemble Learning for Knowledge Graph Embedding

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