DeepKE: A Deep Learning Based Knowledge Extraction Toolkit for Knowledge Base Population

We present a new open-source and extensible knowledge extraction toolkit, called DeepKE (Deep learning based Knowledge Extraction), supporting standard fully supervised, low-resource few-shot and document-level scenarios. DeepKE implements various information extraction tasks, including named entity recognition, relation extraction and attribute extraction. With a unified framework, DeepKE allows developers and researchers to customize datasets and models to extract information from unstructured texts according to their requirements. Specifically, DeepKE not only provides various functional modules and model implementation for different tasks and scenarios but also organizes all components by consistent frameworks to maintain sufficient modularity and extensibility. Besides, we present an online platform in http://deepke.zjukg.cn/ for real-time extraction of various tasks. DeepKE has been equipped with Google Colab tutorials and comprehensive documents for beginners. We release the source code at https://github.com/zjunlp/DeepKE, with a demo video.

Low-resource Learning with Knowledge Graphs: A Comprehensive Survey

Machine learning methods especially deep neural networks have achieved great success but many of them often rely on a number of labeled samples for training. In real-world applications, we often need to address sample shortage due to e.g., dynamic contexts with emerging prediction targets and costly sample annotation. Therefore, low-resource learning, which aims to learn robust prediction models with no enough resources (especially training samples), is now being widely investigated. Among all the low-resource learning studies, many prefer to utilize some auxiliary information in the form of Knowledge Graph (KG), which is becoming more and more popular for knowledge representation, to reduce the reliance on labeled samples. In this survey, we very comprehensively reviewed over $90$ papers about KG-aware research for two major low-resource learning settings -- zero-shot learning (ZSL) where new classes for prediction have never appeared in training, and few-shot learning (FSL) where new classes for prediction have only a small number of labeled samples that are available. We first introduced the KGs used in ZSL and FSL studies as well as the existing and potential KG construction solutions, and then systematically categorized and summarized KG-aware ZSL and FSL methods, dividing them into different paradigms such as the mapping-based, the data augmentation, the propagation-based and the optimization-based. We next presented different applications, including not only KG augmented tasks in Computer Vision and Natural Language Processing (e.g., image classification, text classification and knowledge extraction), but also tasks for KG curation (e.g., inductive KG completion), and some typical evaluation resources for each task. We eventually discussed some challenges and future directions on aspects such as new learning and reasoning paradigms, and the construction of high quality KGs.

Knowledge Graph Embedding in E-commerce Applications: Attentive Reasoning, Explanations, and Transferable Rules

Knowledge Graphs (KGs), representing facts as triples, have been widely adopted in many applications. Reasoning tasks such as link prediction and rule induction are important for the development of KGs. Knowledge Graph Embeddings (KGEs) embedding entities and relations of a KG into continuous vector spaces, have been proposed for these reasoning tasks and proven to be efficient and robust. But the plausibility and feasibility of applying and deploying KGEs in real-work applications has not been well-explored. In this paper, we discuss and report our experiences of deploying KGEs in a real domain application: e-commerce. We first identity three important desiderata for e-commerce KG systems: 1) attentive reasoning, reasoning over a few target relations of more concerns instead of all; 2) explanation, providing explanations for a prediction to help both users and business operators understand why the prediction is made; 3) transferable rules, generating reusable rules to accelerate the deployment of a KG to new systems. While non existing KGE could meet all these desiderata, we propose a novel one, an explainable knowledge graph attention network that make prediction through modeling correlations between triples rather than purely relying on its head entity, relation and tail entity embeddings. It could automatically selects attentive triples for prediction and records the contribution of them at the same time, from which explanations could be easily provided and transferable rules could be efficiently produced. We empirically show that our method is capable of meeting all three desiderata in our e-commerce application and outperform typical baselines on datasets from real domain applications.

HampDTI: a heterogeneous graph automatic meta-path learning method for drug-target interaction prediction

Motivation: Identifying drug-target interactions (DTIs) is a key step in drug repositioning. In recent years, the accumulation of a large number of genomics and pharmacology data has formed mass drug and target related heterogeneous networks (HNs), which provides new opportunities of developing HN-based computational models to accurately predict DTIs. The HN implies lots of useful information about DTIs but also contains irrelevant data, and how to make the best of heterogeneous networks remains a challenge. Results: In this paper, we propose a heterogeneous graph automatic meta-path learning based DTI prediction method (HampDTI). HampDTI automatically learns the important meta-paths between drugs and targets from the HN, and generates meta-path graphs. For each meta-path graph, the features learned from drug molecule graphs and target protein sequences serve as the node attributes, and then a node-type specific graph convolutional network (NSGCN) which efficiently considers node type information (drugs or targets) is designed to learn embeddings of drugs and targets. Finally, the embeddings from multiple meta-path graphs are combined to predict novel DTIs. The experiments on benchmark datasets show that our proposed HampDTI achieves superior performance compared with state-of-the-art DTI prediction methods. More importantly, HampDTI identifies the important meta-paths for DTI prediction, which could explain how drugs connect with targets in HNs.

Improving Knowledge Graph Representation Learning by Structure Contextual Pre-training

Representation learning models for Knowledge Graphs (KG) have proven to be effective in encoding structural information and performing reasoning over KGs. In this paper, we propose a novel pre-training-then-fine-tuning framework for knowledge graph representation learning, in which a KG model is firstly pre-trained with triple classification task, followed by discriminative fine-tuning on specific downstream tasks such as entity type prediction and entity alignment. Drawing on the general ideas of learning deep contextualized word representations in typical pre-trained language models, we propose SCoP to learn pre-trained KG representations with structural and contextual triples of the target triple encoded. Experimental results demonstrate that fine-tuning SCoP not only outperforms results of baselines on a portfolio of downstream tasks but also avoids tedious task-specific model design and parameter training.

Molecular Contrastive Learning with Chemical Element Knowledge Graph

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledge-aware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available in supplementary materials.

Standing on the Shoulders of Predecessors: Meta-Knowledge Transfer for Knowledge Graphs

Knowledge graphs (KGs) have become widespread, and various knowledge graphs are constructed incessantly to support many in-KG and out-of-KG applications. During the construction of KGs, although new KGs may contain new entities with respect to constructed KGs, some entity-independent knowledge can be transferred from constructed KGs to new KGs. We call such knowledge meta-knowledge, and refer to the problem of transferring meta-knowledge from constructed (source) KGs to new (target) KGs to improve the performance of tasks on target KGs as meta-knowledge transfer for knowledge graphs. However, there is no available general framework that can tackle meta-knowledge transfer for both in-KG and out-of-KG tasks uniformly. Therefore, in this paper, we propose a framework, MorsE, which means conducting Meta-Learning for Meta-Knowledge Transfer via Knowledge Graph Embedding. MorsE represents the meta-knowledge via Knowledge Graph Embedding and learns the meta-knowledge by Meta-Learning. Specifically, MorsE uses an entity initializer and a Graph Neural Network (GNN) modulator to entity-independently obtain entity embeddings given a KG and is trained following the meta-learning setting to gain the ability of effectively obtaining embeddings. Experimental results on meta-knowledge transfer for both in-KG and out-of-KG tasks show that MorsE is able to learn and transfer meta-knowledge between KGs effectively, and outperforms existing state-of-the-art models.

3D-Transformer: Molecular Representation with Transformer in 3D Space

Spatial structures in the 3D space are important to determine molecular properties. Recent papers use geometric deep learning to represent molecules and predict properties. These papers, however, are computationally expensive in capturing long-range dependencies of input atoms; and have not considered the non-uniformity of interatomic distances, thus failing to learn context-dependent representations at different scales. To deal with such issues, we introduce 3D-Transformer, a variant of the Transformer for molecular representations that incorporates 3D spatial information. 3D-Transformer operates on a fully-connected graph with direct connections between atoms. To cope with the non-uniformity of interatomic distances, we develop a multi-scale self-attention module that exploits local fine-grained patterns with increasing contextual scales. As molecules of different sizes rely on different kinds of spatial features, we design an adaptive position encoding module that adopts different position encoding methods for small and large molecules. Finally, to attain the molecular representation from atom embeddings, we propose an attentive farthest point sampling algorithm that selects a portion of atoms with the assistance of attention scores, overcoming handicaps of the virtual node and previous distance-dominant downsampling methods. We validate 3D-Transformer across three important scientific domains: quantum chemistry, material science, and proteomics. Our experiments show significant improvements over state-of-the-art models on the crystal property prediction task and the protein-ligand binding affinity prediction task, and show better or competitive performance in quantum chemistry molecular datasets. This work provides clear evidence that biochemical tasks can gain consistent benefits from 3D molecular representations and different tasks require different position encoding methods.

Knowledge Perceived Multi-modal Pretraining in E-commerce

In this paper, we address multi-modal pretraining of product data in the field of E-commerce. Current multi-modal pretraining methods proposed for image and text modalities lack robustness in the face of modality-missing and modality-noise, which are two pervasive problems of multi-modal product data in real E-commerce scenarios. To this end, we propose a novel method, K3M, which introduces knowledge modality in multi-modal pretraining to correct the noise and supplement the missing of image and text modalities. The modal-encoding layer extracts the features of each modality. The modal-interaction layer is capable of effectively modeling the interaction of multiple modalities, where an initial-interactive feature fusion model is designed to maintain the independence of image modality and text modality, and a structure aggregation module is designed to fuse the information of image, text, and knowledge modalities. We pretrain K3M with three pretraining tasks, including masked object modeling (MOM), masked language modeling (MLM), and link prediction modeling (LPM). Experimental results on a real-world E-commerce dataset and a series of product-based downstream tasks demonstrate that K3M achieves significant improvements in performances than the baseline and state-of-the-art methods when modality-noise or modality-missing exists.