Increasing the semantic understanding and contextual awareness of machine learning models is important for improving robustness and reducing susceptibility to data shifts. In this work, we leverage contextual awareness for the anomaly detection problem. Although graphed-based anomaly detection has been widely studied, context-dependent anomaly detection is an open problem and without much current research. We develop a general framework for converting a context-dependent anomaly detection problem to a link prediction problem, allowing well-established techniques from this domain to be applied. We implement a system based on our framework that utilizes knowledge graph embedding models and demonstrates the ability to detect outliers using context provided by a semantic knowledge base. We show that our method can detect context-dependent anomalies with a high degree of accuracy and show that current object detectors can detect enough classes to provide the needed context for good performance within our example domain.
In recent years, we have witnessed the proliferation of knowledge graphs (KG) in various domains, aiming to support applications like question answering, recommendations, etc. A frequent task when integrating knowledge from different KGs is to find which subgraphs refer to the same real-world entity. Recently, embedding methods have been used for entity alignment tasks, that learn a vector-space representation of entities which preserves their similarity in the original KGs. A wide variety of supervised, unsupervised, and semi-supervised methods have been proposed that exploit both factual (attribute based) and structural information (relation based) of entities in the KGs. Still, a quantitative assessment of their strengths and weaknesses in real-world KGs according to different performance metrics and KG characteristics is missing from the literature. In this work, we conduct the first meta-level analysis of popular embedding methods for entity alignment, based on a statistically sound methodology. Our analysis reveals statistically significant correlations of different embedding methods with various meta-features extracted by KGs and rank them in a statistically significant way according to their effectiveness across all real-world KGs of our testbed. Finally, we study interesting trade-offs in terms of methods' effectiveness and efficiency.
Multi-omics data analysis has the potential to discover hidden molecular interactions, revealing potential regulatory and/or signal transduction pathways for cellular processes of interest when studying life and disease systems. One of critical challenges when dealing with real-world multi-omics data is that they may manifest heterogeneous structures and data quality as often existing data may be collected from different subjects under different conditions for each type of omics data. We propose a novel deep Bayesian generative model to efficiently infer a multi-partite graph encoding molecular interactions across such heterogeneous views, using a fused Gromov-Wasserstein (FGW) regularization between latent representations of corresponding views for integrative analysis. With such an optimal transport regularization in the deep Bayesian generative model, it not only allows incorporating view-specific side information, either with graph-structured or unstructured data in different views, but also increases the model flexibility with the distribution-based regularization. This allows efficient alignment of heterogeneous latent variable distributions to derive reliable interaction predictions compared to the existing point-based graph embedding methods. Our experiments on several real-world datasets demonstrate enhanced performance of MoReL in inferring meaningful interactions compared to existing baselines.
Sampled Dense Times Dense Matrix Multiplication (SDDMM) and Sparse Times Dense Matrix Multiplication (SpMM) appear in diverse settings, such as collaborative filtering, document clustering, and graph embedding. Frequently, the SDDMM output becomes the input sparse matrix for a subsequent SpMM operation. Existing work has focused on shared memory parallelization of these primitives. While there has been extensive analysis of communication-minimizing distributed 1.5D algorithms for SpMM, no such analysis exists for SDDMM or the back-to-back sequence of SDDMM and SpMM, termed FusedMM. We show that distributed memory 1.5D and 2.5D algorithms for SpMM can be converted to algorithms for SDDMM with identical communication costs and input / output data layouts. Further, we give two communication-eliding strategies to reduce costs further for FusedMM kernels: either reusing the replication of an input dense matrix for the SDDMM and SpMM in sequence, or fusing the local SDDMM and SpMM kernels. We benchmark FusedMM algorithms on Cori, a Cray XC40 at LBNL, using Erdos-Renyi random matrices and large real-world sparse matrices. On 256 nodes with 68 cores each, 1.5D FusedMM algorithms using either communication eliding approach can save at least 30% of time spent exclusively in communication compared to executing a distributed-memory SpMM and SDDMM kernel in sequence. On real-world matrices with hundreds of millions of edges, all of our algorithms exhibit at least a 10x speedup over the SpMM algorithm in PETSc. On these matrices, our communication-eliding techniques exhibit runtimes up to 1.6 times faster than an unoptimized sequence of SDDMM and SpMM. We embed and test the scaling of our algorithms in real-world applications, including collaborative filtering via alternating-least-squares and inference for attention-based graph neural networks.
The link prediction task on knowledge graphs without explicit negative triples in the training data motivates the usage of rank-based metrics. Here, we review existing rank-based metrics and propose desiderata for improved metrics to address lack of interpretability and comparability of existing metrics to datasets of different sizes and properties. We introduce a simple theoretical framework for rank-based metrics upon which we investigate two avenues for improvements to existing metrics via alternative aggregation functions and concepts from probability theory. We finally propose several new rank-based metrics that are more easily interpreted and compared accompanied by a demonstration of their usage in a benchmarking of knowledge graph embedding models.
Knowledge Graph Embedding models have become an important area of machine learning.Those models provide a latent representation of entities and relations in a knowledge graph which can then be used in downstream machine learning tasks such as link prediction. The learning process of such models can be performed by contrasting positive and negative triples. While all triples of a KG are considered positive, negative triples are usually not readily available. Therefore, the choice of the sampling method to obtain the negative triples play a crucial role in the performance and effectiveness of Knowledge Graph Embedding models. Most of the current methods fetch negative samples from a random distribution of entities in the underlying Knowledge Graph which also often includes meaningless triples. Other known methods use adversarial techniques or generative neural networks which consequently reduce the efficiency of the process. In this paper, we propose an approach for generating informative negative samples considering available complementary knowledge about entities. Particularly, Pre-trained Language Models are used to form neighborhood clusters by utilizing the distances between entities to obtain representations of symbolic entities via their textual information. Our comprehensive evaluations demonstrate the effectiveness of the proposed approach on benchmark Knowledge Graphs with textual information for the link prediction task.
Knowledge graph embedding (KGE) has been shown to be a powerful tool for predicting missing links of a knowledge graph. However, existing methods mainly focus on modeling relation patterns, while simply embed entities to vector spaces, such as real field, complex field and quaternion space. To model the embedding space from a more rigorous and theoretical perspective, we propose a novel general group theory-based embedding framework for rotation-based models, in which both entities and relations are embedded as group elements. Furthermore, in order to explore more available KGE models, we utilize a more generic group structure, module, a generalization notion of vector space. Specifically, under our framework, we introduce a more generic embedding method, ModulE, which projects entities to a module. Following the method of ModulE, we build three instantiating models: ModulE$_{\mathbb{R},\mathbb{C}}$, ModulE$_{\mathbb{R},\mathbb{H}}$ and ModulE$_{\mathbb{H},\mathbb{H}}$, by adopting different module structures. Experimental results show that ModulE$_{\mathbb{H},\mathbb{H}}$ which embeds entities to a module over non-commutative ring, achieves state-of-the-art performance on multiple benchmark datasets.
Knowledge graph completion (KGC) aims to reason over known facts and infer the missing links. Text-based methods such as KGBERT (Yao et al., 2019) learn entity representations from natural language descriptions, and have the potential for inductive KGC. However, the performance of text-based methods still largely lag behind graph embedding-based methods like TransE (Bordes et al., 2013) and RotatE (Sun et al., 2019b). In this paper, we identify that the key issue is efficient contrastive learning. To improve the learning efficiency, we introduce three types of negatives: in-batch negatives, pre-batch negatives, and self-negatives which act as a simple form of hard negatives. Combined with InfoNCE loss, our proposed model SimKGC can substantially outperform embedding-based methods on several benchmark datasets. In terms of mean reciprocal rank (MRR), we advance the state-of-the-art by +19% on WN18RR, +6.8% on the Wikidata5M transductive setting, and +22% on the Wikidata5M inductive setting. Thorough analyses are conducted to gain insights into each component. Our code is available at https://github.com/intfloat/SimKGC .
Unsupervised graph representation learning aims to distill various graph information into a downstream task-agnostic dense vector embedding. However, existing graph representation learning approaches are designed mainly under the node homophily assumption: connected nodes tend to have similar labels and optimize performance on node-centric downstream tasks. Their design is apparently against the task-agnostic principle and generally suffers poor performance in tasks, e.g., edge classification, that demands feature signals beyond the node-view and homophily assumption. To condense different feature signals into the embeddings, this paper proposes PairE, a novel unsupervised graph embedding method using two paired nodes as the basic unit of embedding to retain the high-frequency signals between nodes to support node-related and edge-related tasks. Accordingly, a multi-self-supervised autoencoder is designed to fulfill two pretext tasks: one retains the high-frequency signal better, and another enhances the representation of commonality. Our extensive experiments on a diversity of benchmark datasets clearly show that PairE outperforms the unsupervised state-of-the-art baselines, with up to 101.1\% relative improvement on the edge classification tasks that rely on both the high and low-frequency signals in the pair and up to 82.5\% relative performance gain on the node classification tasks.
Knowledge graphs store a large number of factual triples while they are still incomplete, inevitably. The previous knowledge graph completion (KGC) models predict missing links between entities merely relying on fact-view data, ignoring the valuable commonsense knowledge. The previous knowledge graph embedding (KGE) techniques suffer from invalid negative sampling and the uncertainty of fact-view link prediction, limiting KGC's performance. To address the above challenges, we propose a novel and scalable Commonsense-Aware Knowledge Embedding (CAKE) framework to automatically extract commonsense from factual triples with entity concepts. The generated commonsense augments effective self-supervision to facilitate both high-quality negative sampling (NS) and joint commonsense and fact-view link prediction. Experimental results on the KGC task demonstrate that assembling our framework could enhance the performance of the original KGE models, and the proposed commonsense-aware NS module is superior to other NS techniques. Besides, our proposed framework could be easily adaptive to various KGE models and explain the predicted results.
NeuralKG is an open-source Python-based library for diverse representation learning of knowledge graphs. It implements three different series of Knowledge Graph Embedding (KGE) methods, including conventional KGEs, GNN-based KGEs, and Rule-based KGEs. With a unified framework, NeuralKG successfully reproduces link prediction results of these methods on benchmarks, freeing users from the laborious task of reimplementing them, especially for some methods originally written in non-python programming languages. Besides, NeuralKG is highly configurable and extensible. It provides various decoupled modules that can be mixed and adapted to each other. Thus with NeuralKG, developers and researchers can quickly implement their own designed models and obtain the optimal training methods to achieve the best performance efficiently. We built an website in http://neuralkg.zjukg.cn to organize an open and shared KG representation learning community. The source code is all publicly released at https://github.com/zjukg/NeuralKG.
Relation context has been proved to be useful for many challenging vision tasks. In the field of 3D object detection, previous methods have been taking the advantage of context encoding, graph embedding, or explicit relation reasoning to extract relation context. However, there exists inevitably redundant relation context due to noisy or low-quality proposals. In fact, invalid relation context usually indicates underlying scene misunderstanding and ambiguity, which may, on the contrary, reduce the performance in complex scenes. Inspired by recent attention mechanism like Transformer, we propose a novel 3D attention-based relation module (ARM3D). It encompasses object-aware relation reasoning to extract pair-wise relation contexts among qualified proposals and an attention module to distribute attention weights towards different relation contexts. In this way, ARM3D can take full advantage of the useful relation context and filter those less relevant or even confusing contexts, which mitigates the ambiguity in detection. We have evaluated the effectiveness of ARM3D by plugging it into several state-of-the-art 3D object detectors and showing more accurate and robust detection results. Extensive experiments show the capability and generalization of ARM3D on 3D object detection. Our source code is available at https://github.com/lanlan96/ARM3D.
Knowledge graph embedding~(KGE) aims to represent entities and relations into low-dimensional vectors for many real-world applications. The representations of entities and relations are learned via contrasting the positive and negative triplets. Thus, high-quality negative samples are extremely important in KGE. However, the present KGE models either rely on simple negative sampling methods, which makes it difficult to obtain informative negative triplets; or employ complex adversarial methods, which requires more training data and strategies. In addition, these methods can only construct negative triplets using the existing entities, which limits the potential to explore harder negative triplets. To address these issues, we adopt mixing operation in generating harder negative samples for knowledge graphs and introduce an inexpensive but effective method called MixKG. Technically, MixKG first proposes two kinds of criteria to filter hard negative triplets among the sampled negatives: based on scoring function and based on correct entity similarity. Then, MixKG synthesizes harder negative samples via the convex combinations of the paired selected hard negatives. Experiments on two public datasets and four classical KGE methods show MixKG is superior to previous negative sampling algorithms.
The effectiveness of knowledge graph embedding (KGE) largely depends on the ability to model intrinsic relation patterns and mapping properties. However, existing approaches can only capture some of them with insufficient modeling capacity. In this work, we propose a more powerful KGE framework named HousE, which involves a novel parameterization based on two kinds of Householder transformations: (1) Householder rotations to achieve superior capacity of modeling relation patterns; (2) Householder projections to handle sophisticated relation mapping properties. Theoretically, HousE is capable of modeling crucial relation patterns and mapping properties simultaneously. Besides, HousE is a generalization of existing rotation-based models while extending the rotations to high-dimensional spaces. Empirically, HousE achieves new state-of-the-art performance on five benchmark datasets. Our code is available at https://github.com/anrep/HousE.
The bilinear method is mainstream in Knowledge Graph Embedding (KGE), aiming to learn low-dimensional representations for entities and relations in Knowledge Graph (KG) and complete missing links. Most of the existing works are to find patterns between relationships and effectively model them to accomplish this task. Previous works have mainly discovered 6 important patterns like non-commutativity. Although some bilinear methods succeed in modeling these patterns, they neglect to handle 1-to-N, N-to-1, and N-to-N relations (or complex relations) concurrently, which hurts their expressiveness. To this end, we integrate scaling, the combination of translation and rotation that can solve complex relations and patterns, respectively, where scaling is a simplification of projection. Therefore, we propose a corresponding bilinear model Scaling Translation and Rotation (STaR) consisting of the above two parts. Besides, since translation cannot be incorporated into the bilinear model directly, we introduce translation matrix as the equivalent. Theoretical analysis proves that STaR is capable of modeling all patterns and handling complex relations simultaneously, and experiments demonstrate its effectiveness on commonly used benchmarks for link prediction.
Graph convolutional networks (GCNs) -- which are effective in modeling graph structures -- have been increasingly popular in knowledge graph completion (KGC). GCN-based KGC models first use GCNs to generate expressive entity representations and then use knowledge graph embedding (KGE) models to capture the interactions among entities and relations. However, many GCN-based KGC models fail to outperform state-of-the-art KGE models though introducing additional computational complexity. This phenomenon motivates us to explore the real effect of GCNs in KGC. Therefore, in this paper, we build upon representative GCN-based KGC models and introduce variants to find which factor of GCNs is critical in KGC. Surprisingly, we observe from experiments that the graph structure modeling in GCNs does not have a significant impact on the performance of KGC models, which is in contrast to the common belief. Instead, the transformations for entity representations are responsible for the performance improvements. Based on the observation, we propose a simple yet effective framework named LTE-KGE, which equips existing KGE models with linearly transformed entity embeddings. Experiments demonstrate that LTE-KGE models lead to similar performance improvements with GCN-based KGC methods, while being more computationally efficient. These results suggest that existing GCNs are unnecessary for KGC, and novel GCN-based KGC models should count on more ablation studies to validate their effectiveness. The code of all the experiments is available on GitHub at https://github.com/MIRALab-USTC/GCN4KGC.
Knowledge graph embedding (KGE) models learn the representation of entities and relations in knowledge graphs. Distance-based methods show promising performance on link prediction task, which predicts the result by the distance between two entity representations. However, most of these methods represent the head entity and tail entity separately, which limits the model capacity. We propose two novel distance-based methods named InterHT and InterHT+ that allow the head and tail entities to interact better and get better entity representation. Experimental results show that our proposed method achieves the best results on ogbl-wikikg2 dataset.
The performance of graph representation learning is affected by the quality of graph input. While existing research usually pursues a globally smoothed graph embedding, we believe the rarely observed anomalies are as well harmful to an accurate prediction. This work establishes a graph learning scheme that automatically detects (locally) corrupted feature attributes and recovers robust embedding for prediction tasks. The detection operation leverages a graph autoencoder, which does not make any assumptions about the distribution of the local corruptions. It pinpoints the positions of the anomalous node attributes in an unbiased mask matrix, where robust estimations are recovered with sparsity promoting regularizer. The optimizer approaches a new embedding that is sparse in the framelet domain and conditionally close to input observations. Extensive experiments are provided to validate our proposed model can recover a robust graph representation from black-box poisoning and achieve excellent performance.
Knowledge graph completion (a.k.a.~link prediction), i.e.,~the task of inferring missing information from knowledge graphs, is a widely used task in many applications, such as product recommendation and question answering. The state-of-the-art approaches of knowledge graph embeddings and/or rule mining and reasoning are data-driven and, thus, solely based on the information the input knowledge graph contains. This leads to unsatisfactory prediction results which make such solutions inapplicable to crucial domains such as healthcare. To further enhance the accuracy of knowledge graph completion we propose to loosely-couple the data-driven power of knowledge graph embeddings with domain-specific reasoning stemming from experts or entailment regimes (e.g., OWL2). In this way, we not only enhance the prediction accuracy with domain knowledge that may not be included in the input knowledge graph but also allow users to plugin their own knowledge graph embedding and reasoning method. Our initial results show that we enhance the MRR accuracy of vanilla knowledge graph embeddings by up to 3x and outperform hybrid solutions that combine knowledge graph embeddings with rule mining and reasoning up to 3.5x MRR.
Patient similarity assessment (PSA) is pivotal to evidence-based and personalized medicine, enabled by analyzing the increasingly available electronic health records (EHRs). However, machine learning approaches for PSA has to deal with inherent data deficiencies of EHRs, namely missing values, noise, and small sample sizes. In this work, an end-to-end discriminative learning framework, called SparGE, is proposed to address these data challenges of EHR for PSA. SparGE measures similarity by jointly sparse coding and graph embedding. First, we use low-rank constrained sparse coding to identify and calculate weight for similar patients, while denoising against missing values. Then, graph embedding on sparse representations is adopted to measure the similarity between patient pairs via preserving local relationships defined by distances. Finally, a global cost function is constructed to optimize related parameters. Experimental results on two private and public real-world healthcare datasets, namely SingHEART and MIMIC-III, show that the proposed SparGE significantly outperforms other machine learning patient similarity methods.