arXiv subjects

Yizhou Sun

Publications and source records attributed to Yizhou Sun.

At least 163 records · Page 9Linked to original sources

arXiv2021

Finding spin glass ground states through deep reinforcement learning

Spin glasses are disordered magnets with random interactions that are, generally, in conflict with each other. Finding the ground states of spin glasses is not only essential for the understanding of the nature of disordered magnetic and other physical systems, but also useful to solve a broad array of hard combinatorial optimization problems across multiple disciplines. Despite decades-long efforts, an algorithm with both high accuracy and high efficiency is still lacking. Here we introduce DIRAC - a deep reinforcement learning framework, which can be trained purely on small-scale spin glass instances and then applied to arbitrarily large ones. DIRAC displays better scalability than other methods and can be leveraged to enhance any thermal annealing method. Extensive calculations on 2D, 3D and 4D Edwards-Anderson spin glass instances demonstrate the superior performance of DIRAC over existing methods. As many hard combinatorial optimization problems have Ising spin glass formulations, our results suggest a promising tool in solving these hard problems. Moreover, the presented algorithm will help us better understand the nature of the low-temperature spin-glass phase, which is a fundamental challenge in statistical physics.

cond-mat.dis-nn↗

arXiv2021

Relation-Guided Pre-Training for Open-Domain Question Answering

Answering complex open-domain questions requires understanding the latent relations between involving entities. However, we found that the existing QA datasets are extremely imbalanced in some types of relations, which hurts the generalization performance over questions with long-tail relations. To remedy this problem, in this paper, we propose a Relation-Guided Pre-Training (RGPT-QA) framework. We first generate a relational QA dataset covering a wide range of relations from both the Wikidata triplets and Wikipedia hyperlinks. We then pre-train a QA model to infer the latent relations from the question, and then conduct extractive QA to get the target answer entity. We demonstrate that by pretraining with propoed RGPT-QA techique, the popular open-domain QA model, Dense Passage Retriever (DPR), achieves 2.2%, 2.4%, and 6.3% absolute improvement in Exact Match accuracy on Natural Questions, TriviaQA, and WebQuestions. Particularly, we show that RGPT-QA improves significantly on questions with long-tail relations

cs.CL↗

arXiv2021

Blindfolded Attackers Still Threatening: Strict Black-Box Adversarial Attacks on Graphs

Adversarial attacks on graphs have attracted considerable research interests. Existing works assume the attacker is either (partly) aware of the victim model, or able to send queries to it. These assumptions are, however, unrealistic. To bridge the gap between theoretical graph attacks and real-world scenarios, in this work, we propose a novel and more realistic setting: strict black-box graph attack, in which the attacker has no knowledge about the victim model at all and is not allowed to send any queries. To design such an attack strategy, we first propose a generic graph filter to unify different families of graph-based models. The strength of attacks can then be quantified by the change in the graph filter before and after attack. By maximizing this change, we are able to find an effective attack strategy, regardless of the underlying model. To solve this optimization problem, we also propose a relaxation technique and approximation theories to reduce the difficulty as well as the computational expense. Experiments demonstrate that, even with no exposure to the model, the Macro-F1 drops 6.4% in node classification and 29.5% in graph classification, which is a significant result compared with existent works.

cs.LG↗

arXiv2021

Clinical Named Entity Recognition using Contextualized Token Representations

The clinical named entity recognition (CNER) task seeks to locate and classify clinical terminologies into predefined categories, such as diagnostic procedure, disease disorder, severity, medication, medication dosage, and sign symptom. CNER facilitates the study of side-effect on medications including identification of novel phenomena and human-focused information extraction. Existing approaches in extracting the entities of interests focus on using static word embeddings to represent each word. However, one word can have different interpretations that depend on the context of the sentences. Evidently, static word embeddings are insufficient to integrate the diverse interpretation of a word. To overcome this challenge, the technique of contextualized word embedding has been introduced to better capture the semantic meaning of each word based on its context. Two of these language models, ELMo and Flair, have been widely used in the field of Natural Language Processing to generate the contextualized word embeddings on domain-generic documents. However, these embeddings are usually too general to capture the proximity among vocabularies of specific domains. To facilitate various downstream applications using clinical case reports (CCRs), we pre-train two deep contextualized language models, Clinical Embeddings from Language Model (C-ELMo) and Clinical Contextual String Embeddings (C-Flair) using the clinical-related corpus from the PubMed Central. Explicit experiments show that our models gain dramatic improvements compared to both static word embeddings and domain-generic language models.

cs.CL↗

arXiv2021

Unsupervised Adversarially-Robust Representation Learning on Graphs

Unsupervised/self-supervised pre-training methods for graph representation learning have recently attracted increasing research interests, and they are shown to be able to generalize to various downstream applications. Yet, the adversarial robustness of such pre-trained graph learning models remains largely unexplored. More importantly, most existing defense techniques designed for end-to-end graph representation learning methods require pre-specified label definitions, and thus cannot be directly applied to the pre-training methods. In this paper, we propose an unsupervised defense technique to robustify pre-trained deep graph models, so that the perturbations on the input graph can be successfully identified and blocked before the model is applied to different downstream tasks. Specifically, we introduce a mutual information-based measure, \textit{graph representation vulnerability (GRV)}, to quantify the robustness of graph encoders on the representation space. We then formulate an optimization problem to learn the graph representation by carefully balancing the trade-off between the expressive power and the robustness (\emph{i.e.}, GRV) of the graph encoder. The discrete nature of graph topology and the joint space of graph data make the optimization problem intractable to solve. To handle the above difficulty and to reduce computational expense, we further relax the problem and thus provide an approximate solution. Additionally, we explore a provable connection between the robustness of the unsupervised graph encoder and that of models on downstream tasks. Extensive experiments demonstrate that even without access to labels and tasks, our model is still able to enhance robustness against adversarial attacks on three downstream tasks (node classification, link prediction, and community detection) by an average of +16.5% compared with existing methods.

cs.LG↗

arXiv2021

Learning-based Efficient Graph Similarity Computation via Multi-Scale Convolutional Set Matching

Graph similarity computation is one of the core operations in many graph-based applications, such as graph similarity search, graph database analysis, graph clustering, etc. Since computing the exact distance/similarity between two graphs is typically NP-hard, a series of approximate methods have been proposed with a trade-off between accuracy and speed. Recently, several data-driven approaches based on neural networks have been proposed, most of which model the graph-graph similarity as the inner product of their graph-level representations, with different techniques proposed for generating one embedding per graph. However, using one fixed-dimensional embedding per graph may fail to fully capture graphs in varying sizes and link structures, a limitation that is especially problematic for the task of graph similarity computation, where the goal is to find the fine-grained difference between two graphs. In this paper, we address the problem of graph similarity computation from another perspective, by directly matching two sets of node embeddings without the need to use fixed-dimensional vectors to represent whole graphs for their similarity computation. The model, GraphSim, achieves the state-of-the-art performance on four real-world graph datasets under six out of eight settings (here we count a specific dataset and metric combination as one setting), compared to existing popular methods for approximate Graph Edit Distance (GED) and Maximum Common Subgraph (MCS) computation.

cs.LG↗

arXiv2021

GLSearch: Maximum Common Subgraph Detection via Learning to Search

Detecting the Maximum Common Subgraph (MCS) between two input graphs is fundamental for applications in drug synthesis, malware detection, cloud computing, etc. However, MCS computation is NP-hard, and state-of-the-art MCS solvers rely on heuristic search algorithms which in practice cannot find good solution for large graph pairs given a limited computation budget. We propose GLSearch, a Graph Neural Network (GNN) based learning to search model. Our model is built upon the branch and bound algorithm, which selects one pair of nodes from the two input graphs to expand at a time. Instead of using heuristics, we propose a novel GNN-based Deep Q-Network (DQN) to select the node pair, allowing the search process faster and more adaptive. To further enhance the training of DQN, we leverage the search process to provide supervision in a pre-training stage and guide our agent during an imitation learning stage. Experiments on synthetic and real-world large graph pairs demonstrate that our model learns a search strategy that is able to detect significantly larger common subgraphs given the same computation budget. Our GLSearch can be potentially extended to solve many other combinatorial problems with constraints on graphs.

cs.LG↗

arXiv2021

Motif-Driven Contrastive Learning of Graph Representations

Pre-training Graph Neural Networks (GNN) via self-supervised contrastive learning has recently drawn lots of attention. However, most existing works focus on node-level contrastive learning, which cannot capture global graph structure. The key challenge to conducting subgraph-level contrastive learning is to sample informative subgraphs that are semantically meaningful. To solve it, we propose to learn graph motifs, which are frequently-occurring subgraph patterns (e.g. functional groups of molecules), for better subgraph sampling. Our framework MotIf-driven Contrastive leaRning Of Graph representations (MICRO-Graph) can: 1) use GNNs to extract motifs from large graph datasets; 2) leverage learned motifs to sample informative subgraphs for contrastive learning of GNN. We formulate motif learning as a differentiable clustering problem, and adopt EM-clustering to group similar and significant subgraphs into several motifs. Guided by these learned motifs, a sampler is trained to generate more informative subgraphs, and these subgraphs are used to train GNNs through graph-to-subgraph contrastive learning. By pre-training on the ogbg-molhiv dataset with MICRO-Graph, the pre-trained GNN achieves 2.04% ROC-AUC average performance enhancement on various downstream benchmark datasets, which is significantly higher than other state-of-the-art self-supervised learning baselines.

cs.LG↗

arXiv2021

Universal Representation Learning of Knowledge Bases by Jointly Embedding Instances and Ontological Concepts

Many large-scale knowledge bases simultaneously represent two views of knowledge graphs (KGs): an ontology view for abstract and commonsense concepts, and an instance view for specific entities that are instantiated from ontological concepts. Existing KG embedding models, however, merely focus on representing one of the two views alone. In this paper, we propose a novel two-view KG embedding model, JOIE, with the goal to produce better knowledge embedding and enable new applications that rely on multi-view knowledge. JOIE employs both cross-view and intra-view modeling that learn on multiple facets of the knowledge base. The cross-view association model is learned to bridge the embeddings of ontological concepts and their corresponding instance-view entities. The intra-view models are trained to capture the structured knowledge of instance and ontology views in separate embedding spaces, with a hierarchy-aware encoding technique enabled for ontologies with hierarchies. We explore multiple representation techniques for the two model components and investigate with nine variants of JOIE. Our model is trained on large-scale knowledge bases that consist of massive instances and their corresponding ontological concepts connected via a (small) set of cross-view links. Experimental results on public datasets show that the best variant of JOIE significantly outperforms previous models on instance-view triple prediction task as well as ontology population on ontologyview KG. In addition, our model successfully extends the use of KG embeddings to entity typing with promising performance.

cs.AI↗

arXiv2021

Bio-JOIE: Joint Representation Learning of Biological Knowledge Bases

The widespread of Coronavirus has led to a worldwide pandemic with a high mortality rate. Currently, the knowledge accumulated from different studies about this virus is very limited. Leveraging a wide-range of biological knowledge, such as gene ontology and protein-protein interaction (PPI) networks from other closely related species presents a vital approach to infer the molecular impact of a new species. In this paper, we propose the transferred multi-relational embedding model Bio-JOIE to capture the knowledge of gene ontology and PPI networks, which demonstrates superb capability in modeling the SARS-CoV-2-human protein interactions. Bio-JOIE jointly trains two model components. The knowledge model encodes the relational facts from the protein and GO domains into separated embedding spaces, using a hierarchy-aware encoding technique employed for the GO terms. On top of that, the transfer model learns a non-linear transformation to transfer the knowledge of PPIs and gene ontology annotations across their embedding spaces. By leveraging only structured knowledge, Bio-JOIE significantly outperforms existing state-of-the-art methods in PPI type prediction on multiple species. Furthermore, we also demonstrate the potential of leveraging the learned representations on clustering proteins with enzymatic function into enzyme commission families. Finally, we show that Bio-JOIE can accurately identify PPIs between the SARS-CoV-2 proteins and human proteins, providing valuable insights for advancing research on this new disease.

q-bio.MN↗

arXiv2021

CREATe: Clinical Report Extraction and Annotation Technology

Clinical case reports are written descriptions of the unique aspects of a particular clinical case, playing an essential role in sharing clinical experiences about atypical disease phenotypes and new therapies. However, to our knowledge, there has been no attempt to develop an end-to-end system to annotate, index, or otherwise curate these reports. In this paper, we propose a novel computational resource platform, CREATe, for extracting, indexing, and querying the contents of clinical case reports. CREATe fosters an environment of sustainable resource support and discovery, enabling researchers to overcome the challenges of information science. An online video of the demonstration can be viewed at https://youtu.be/Q8owBQYTjDc.

cs.CL↗

arXiv2021

Leveraging Meta-path Contexts for Classification in Heterogeneous Information Networks

A heterogeneous information network (HIN) has as vertices objects of different types and as edges the relations between objects, which are also of various types. We study the problem of classifying objects in HINs. Most existing methods perform poorly when given scarce labeled objects as training sets, and methods that improve classification accuracy under such scenarios are often computationally expensive. To address these problems, we propose ConCH, a graph neural network model. ConCH formulates the classification problem as a multi-task learning problem that combines semi-supervised learning with self-supervised learning to learn from both labeled and unlabeled data. ConCH employs meta-paths, which are sequences of object types that capture semantic relationships between objects. ConCH co-derives object embeddings and context embeddings via graph convolution. It also uses the attention mechanism to fuse such embeddings. We conduct extensive experiments to evaluate the performance of ConCH against other 15 classification methods. Our results show that ConCH is an effective and efficient method for HIN classification.

cs.LG↗

arXiv2020

Heterogeneous Network Representation Learning: A Unified Framework with Survey and Benchmark

Since real-world objects and their interactions are often multi-modal and multi-typed, heterogeneous networks have been widely used as a more powerful, realistic, and generic superclass of traditional homogeneous networks (graphs). Meanwhile, representation learning (\aka~embedding) has recently been intensively studied and shown effective for various network mining and analytical tasks. In this work, we aim to provide a unified framework to deeply summarize and evaluate existing research on heterogeneous network embedding (HNE), which includes but goes beyond a normal survey. Since there has already been a broad body of HNE algorithms, as the first contribution of this work, we provide a generic paradigm for the systematic categorization and analysis over the merits of various existing HNE algorithms. Moreover, existing HNE algorithms, though mostly claimed generic, are often evaluated on different datasets. Understandable due to the application favor of HNE, such indirect comparisons largely hinder the proper attribution of improved task performance towards effective data preprocessing and novel technical design, especially considering the various ways possible to construct a heterogeneous network from real-world application data. Therefore, as the second contribution, we create four benchmark datasets with various properties regarding scale, structure, attribute/label availability, and \etc.~from different sources, towards handy and fair evaluations of HNE algorithms. As the third contribution, we carefully refactor and amend the implementations and create friendly interfaces for 13 popular HNE algorithms, and provide all-around comparisons among them over multiple tasks and experimental settings.

cs.SI↗

arXiv2020

Clinical Temporal Relation Extraction with Probabilistic Soft Logic Regularization and Global Inference

There has been a steady need in the medical community to precisely extract the temporal relations between clinical events. In particular, temporal information can facilitate a variety of downstream applications such as case report retrieval and medical question answering. Existing methods either require expensive feature engineering or are incapable of modeling the global relational dependencies among the events. In this paper, we propose a novel method, Clinical Temporal ReLation Exaction with Probabilistic Soft Logic Regularization and Global Inference (CTRL-PG) to tackle the problem at the document level. Extensive experiments on two benchmark datasets, I2B2-2012 and TB-Dense, demonstrate that CTRL-PG significantly outperforms baseline methods for temporal relation extraction.

cs.CL↗

arXiv2020

Software Language Comprehension using a Program-Derived Semantics Graph

Traditional code transformation structures, such as abstract syntax trees (ASTs), conteXtual flow graphs (XFGs), and more generally, compiler intermediate representations (IRs), may have limitations in extracting higher-order semantics from code. While work has already begun on higher-order semantics lifting (e.g., Aroma's simplified parse tree (SPT), verified lifting's lambda calculi, and Halide's intentional domain specific language (DSL)), research in this area is still immature. To continue to advance this research, we present the program-derived semantics graph, a new graphical structure to capture semantics of code. The PSG is designed to provide a single structure for capturing program semantics at multiple levels of abstraction. The PSG may be in a class of emerging structural representations that cannot be built from a traditional set of predefined rules and instead must be learned. In this paper, we describe the PSG and its fundamental structural differences compared to state-of-the-art structures. Although our exploration into the PSG is in its infancy, our early results and architectural analysis indicate it is a promising new research direction to automatically extract program semantics.

cs.AI↗

arXiv2020

Learning Continuous System Dynamics from Irregularly-Sampled Partial Observations

Many real-world systems, such as moving planets, can be considered as multi-agent dynamic systems, where objects interact with each other and co-evolve along with the time. Such dynamics is usually difficult to capture, and understanding and predicting the dynamics based on observed trajectories of objects become a critical research problem in many domains. Most existing algorithms, however, assume the observations are regularly sampled and all the objects can be fully observed at each sampling time, which is impractical for many applications. In this paper, we propose to learn system dynamics from irregularly-sampled partial observations with underlying graph structure for the first time. To tackle the above challenge, we present LG-ODE, a latent ordinary differential equation generative model for modeling multi-agent dynamic system with known graph structure. It can simultaneously learn the embedding of high dimensional trajectories and infer continuous latent system dynamics. Our model employs a novel encoder parameterized by a graph neural network that can infer initial states in an unsupervised way from irregularly-sampled partial observations of structural objects and utilizes neuralODE to infer arbitrarily complex continuous-time latent dynamics. Experiments on motion capture, spring system, and charged particle datasets demonstrate the effectiveness of our approach.

cs.LG↗

arXiv2020

Multilingual Knowledge Graph Completion via Ensemble Knowledge Transfer

Predicting missing facts in a knowledge graph (KG) is a crucial task in knowledge base construction and reasoning, and it has been the subject of much research in recent works using KG embeddings. While existing KG embedding approaches mainly learn and predict facts within a single KG, a more plausible solution would benefit from the knowledge in multiple language-specific KGs, considering that different KGs have their own strengths and limitations on data quality and coverage. This is quite challenging, since the transfer of knowledge among multiple independently maintained KGs is often hindered by the insufficiency of alignment information and the inconsistency of described facts. In this paper, we propose KEnS, a novel framework for embedding learning and ensemble knowledge transfer across a number of language-specific KGs. KEnS embeds all KGs in a shared embedding space, where the association of entities is captured based on self-learning. Then, KEnS performs ensemble inference to combine prediction results from embeddings of multiple language-specific KGs, for which multiple ensemble techniques are investigated. Experiments on five real-world language-specific KGs show that KEnS consistently improves state-of-the-art methods on KG completion, via effectively identifying and leveraging complementary knowledge.

cs.CL↗

arXiv2020

GPT-GNN: Generative Pre-Training of Graph Neural Networks

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective way to reduce the labeling effort is to pre-train an expressive GNN model on unlabeled data with self-supervision and then transfer the learned model to downstream tasks with only a few labels. In this paper, we present the GPT-GNN framework to initialize GNNs by generative pre-training. GPT-GNN introduces a self-supervised attributed graph generation task to pre-train a GNN so that it can capture the structural and semantic properties of the graph. We factorize the likelihood of the graph generation into two components: 1) Attribute Generation and 2) Edge Generation. By modeling both components, GPT-GNN captures the inherent dependency between node attributes and graph structure during the generative process. Comprehensive experiments on the billion-scale Open Academic Graph and Amazon recommendation data demonstrate that GPT-GNN significantly outperforms state-of-the-art GNN models without pre-training by up to 9.1% across various downstream tasks.

cs.LG↗