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Hyperspectral data for the 3D domain is relatively difficult to acquire. Existing hyperspectral datasets are unsuitable for 3D research, suffer from issues of severe data scarcity, and a lack of multi-perspective images of the same object, etc. To address these challenges, data augmentation with limited data is essential. In this study, we applied neural rendering method (such as Neural Radiance Field) to hyperspectral images for dataset augmentation. We conducted experiments on novel view synthesis for hyperspectral images from 360-degree multi-perspectives, demonstrating that our method can generate high-quality hyperspectral images from various perspectives. Through experiments involving key points extraction and 3D reconstruction, we validated the efficacy of generating a substantial volume of high-quality hyperspectral images from a restricted set of varying perspectives. These results contribute to addressing the challenges associated with data augmentation. We also conducted experiments of neural radiance fields in the hyperspectral data domain under different network parameters and training conditions to find the appropriate settings., QC 20240412

As medical demands grow and machine learning technology advances, AI-based diagnostic and treatment systems are garnering increasing attention. Medication recommendation aims to integrate patients' long-term health records with medical knowledge, recommending accuracy and safe medication combinations for specific conditions. However, most existing researches treat medication recommendation systems merely as variants of traditional recommendation systems, overlooking the heterogeneity between medications and diseases. To address this challenge, we propose DGMed, a framework for medication recommendation. DGMed utilizes causal inference to uncover the connections among medical entities and presents an innovative feature alignment method to tackle heterogeneity issues. Specifically, this study first applies causal inference to analyze the quantified therapeutic effects of medications on specific diseases from historical records, uncovering potential links between medical entities. Subsequently, we integrate molecular-level knowledge, aligning the embeddings of medications and diseases within the molecular space to effectively tackle their heterogeneity. Ultimately, based on relationships at the entity level, we adaptively adjust the recommendation probabilities of medication and recommend medication combinations according to the patient's current health condition. Experimental results on a real-world dataset show that our method surpasses existing state-of-the-art baselines in four evaluation metrics, demonstrating superior performance in both accuracy and safety aspects. Compared to the sub-optimal model, our approach improved accuracy by 4.40%, reduced the risk of side effects by 6.14%, and increased time efficiency by 47.15%.

Graph Transformers, which incorporate self-attention and positional encoding, have recently emerged as a powerful architecture for various graph learning tasks. Despite their impressive performance, the complex non-convex interactions across layers and the recursive graph structure have made it challenging to establish a theoretical foundation for learning and generalization. This study introduces the first theoretical investigation of a shallow Graph Transformer for semi-supervised node classification, comprising a self-attention layer with relative positional encoding and a two-layer perceptron. Focusing on a graph data model with discriminative nodes that determine node labels and non-discriminative nodes that are class-irrelevant, we characterize the sample complexity required to achieve a desirable generalization error by training with stochastic gradient descent (SGD). This paper provides the quantitative characterization of the sample complexity and number of iterations for convergence dependent on the fraction of discriminative nodes, the dominant patterns, and the initial model errors. Furthermore, we demonstrate that self-attention and positional encoding enhance generalization by making the attention map sparse and promoting the core neighborhood during training, which explains the superior feature representation of Graph Transformers. Our theoretical results are supported by empirical experiments on synthetic and real-world benchmarks., Comment: ICML 2024

Large Language Models (LLMs) have exhibited remarkable proficiency in generating code. However, the misuse of LLM-generated (Synthetic) code has prompted concerns within both educational and industrial domains, highlighting the imperative need for the development of synthetic code detectors. Existing methods for detecting LLM-generated content are primarily tailored for general text and often struggle with code content due to the distinct grammatical structure of programming languages and massive "low-entropy" tokens. Building upon this, our work proposes a novel zero-shot synthetic code detector based on the similarity between the code and its rewritten variants. Our method relies on the intuition that the differences between the LLM-rewritten and original codes tend to be smaller when the original code is synthetic. We utilize self-supervised contrastive learning to train a code similarity model and assess our approach on two synthetic code detection benchmarks. Our results demonstrate a notable enhancement over existing synthetic content detectors designed for general texts, with an improvement of 20.5% in the APPS benchmark and 29.1% in the MBPP benchmark., Comment: Previously submitted to EMNLP2023

Medication recommendation systems are designed to deliver personalized drug suggestions that are closely aligned with individual patient needs. Previous studies have primarily concentrated on developing medication embeddings, achieving significant progress. Nonetheless, these approaches often fall short in accurately reflecting individual patient profiles, mainly due to challenges in distinguishing between various patient conditions and the inability to establish precise correlations between specific conditions and appropriate medications. In response to these issues, we introduce DisMed, a model that focuses on patient conditions to enhance personalization. DisMed employs causal inference to discern clear, quantifiable causal links. It then examines patient conditions in depth, recognizing and adapting to the evolving nuances of these conditions, and mapping them directly to corresponding medications. Additionally, DisMed leverages data from multiple patient visits to propose combinations of medications. Comprehensive testing on real-world datasets demonstrates that DisMed not only improves the customization of patient profiles but also surpasses leading models in both precision and safety.

Knowledge graph completion (KGC) aims to alleviate the inherent incompleteness of knowledge graphs (KGs), which is a critical task for various applications, such as recommendations on the web. Although knowledge graph embedding (KGE) models have demonstrated superior predictive performance on KGC tasks, these models infer missing links in a black-box manner that lacks transparency and accountability, preventing researchers from developing accountable models. Existing KGE-based explanation methods focus on exploring key paths or isolated edges as explanations, which is information-less to reason target prediction. Additionally, the missing ground truth leads to these explanation methods being ineffective in quantitatively evaluating explored explanations. To overcome these limitations, we propose KGExplainer, a model-agnostic method that identifies connected subgraph explanations and distills an evaluator to assess them quantitatively. KGExplainer employs a perturbation-based greedy search algorithm to find key connected subgraphs as explanations within the local structure of target predictions. To evaluate the quality of the explored explanations, KGExplainer distills an evaluator from the target KGE model. By forwarding the explanations to the evaluator, our method can examine the fidelity of them. Extensive experiments on benchmark datasets demonstrate that KGExplainer yields promising improvement and achieves an optimal ratio of 83.3% in human evaluation., Comment: 13 pages, 7 figures, 11 tables. Under Review

Graph neural networks (GNNs) have shown high potential for a variety of real-world, challenging applications, but one of the major obstacles in GNN research is the lack of large-scale flexible datasets. Most existing public datasets for GNNs are relatively small, which limits the ability of GNNs to generalize to unseen data. The few existing large-scale graph datasets provide very limited labeled data. This makes it difficult to determine if the GNN model's low accuracy for unseen data is inherently due to insufficient training data or if the model failed to generalize. Additionally, datasets used to train GNNs need to offer flexibility to enable a thorough study of the impact of various factors while training GNN models. In this work, we introduce the Illinois Graph Benchmark (IGB), a research dataset tool that the developers can use to train, scrutinize and systematically evaluate GNN models with high fidelity. IGB includes both homogeneous and heterogeneous academic graphs of enormous sizes, with more than 40% of their nodes labeled. Compared to the largest graph datasets publicly available, the IGB provides over 162X more labeled data for deep learning practitioners and developers to create and evaluate models with higher accuracy. The IGB dataset is a collection of academic graphs designed to be flexible, enabling the study of various GNN architectures, embedding generation techniques, and analyzing system performance issues for node classification tasks. IGB is open-sourced, supports DGL and PyG frameworks, and comes with releases of the raw text that we believe foster emerging language models and GNN research projects. An early public version of IGB is available at https://github.com/IllinoisGraphBenchmark/IGB-Datasets., Comment: Accepted in KDD'23 conference. This is final preprint version

Learning an effective global model on private and decentralized datasets has become an increasingly important challenge of machine learning when applied in practice. Existing distributed learning paradigms, such as Federated Learning, enable this via model aggregation which enforces a strong form of modeling homogeneity and synchronicity across clients. This is however not suitable to many practical scenarios. For example, in distributed sensing, heterogeneous sensors reading data from different views of the same phenomenon would need to use different models for different data modalities. Local learning therefore happens in isolation but inference requires merging the local models to achieve consensus. To enable consensus among local models, we propose a feature fusion approach that extracts local representations from local models and incorporates them into a global representation that improves the prediction performance. Achieving this requires addressing two non-trivial problems. First, we need to learn an alignment between similar feature components which are arbitrarily arranged across clients to enable representation aggregation. Second, we need to learn a consensus graph that captures the high-order interactions between local feature spaces and how to combine them to achieve a better prediction. This paper presents solutions to these problems and demonstrates them in real-world applications on time series data such as power grids and traffic networks.

Automatically generating human-readable text describing the functionality of a program is the intent of source code summarization. Although neural language models achieve significant performance in this field, they are limited by their inability to access external knowledge. To address this limitation, an emerging trend is combining neural models with external knowledge through retrieval methods. Previous methods have relied on the sentence-level retrieval paradigm on the encoder side. However, this paradigm is coarse-grained, noise-filled and cannot directly take advantage of the high-quality retrieved summary tokens on the decoder side. In this paper, we propose a fine-grained Token-level retrieval-augmented mechanism (Tram) on the decoder side rather than the encoder side to enhance the performance of neural models and produce more low-frequency tokens in generating summaries. Furthermore, to overcome the challenge of token-level retrieval in capturing contextual code semantics, we also propose integrating code semantics into individual summary tokens. The results of extensive experiments and human evaluation show that our token-level retrieval-augmented approach significantly improves performance and is more interpretable., Comment: NAACL 2024 Findings

Class imbalance problems widely exist in the medical field and heavily deteriorates performance of clinical predictive models. Most techniques to alleviate the problem rebalance class proportions and they predominantly assume the rebalanced proportions should be a function of the original data and oblivious to the model one uses. This work challenges this prevailing assumption and proposes that links the optimal class proportions to the model complexity, thereby tuning the class proportions per model. Our experiments on the opioid overdose prediction problem highlight the performance gain of tuning class proportions. Rigorous regression analysis also confirms the advantages of the theoretical framework proposed and the statistically significant correlation between the hyperparameters controlling the model complexity and the optimal class proportions.

Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks like Convolutional Neural Networks (CNNs) and Recurrent Neural Networks (RNNs), GNNs behave like a black box with their details hidden from model developers and users. It is therefore difficult to diagnose possible errors of GNNs. Despite many visual analytics studies being done on CNNs and RNNs, little research has addressed the challenges for GNNs. This paper fills the research gap with an interactive visual analysis tool, GNNLens, to assist model developers and users in understanding and analyzing GNNs. Specifically, Parallel Sets View and Projection View enable users to quickly identify and validate error patterns in the set of wrong predictions; Graph View and Feature Matrix View offer a detailed analysis of individual nodes to assist users in forming hypotheses about the error patterns. Since GNNs jointly model the graph structure and the node features, we reveal the relative influences of the two types of information by comparing the predictions of three models: GNN, Multi-Layer Perceptron (MLP), and GNN Without Using Features (GNNWUF). Two case studies and interviews with domain experts demonstrate the effectiveness of GNNLens in facilitating the understanding of GNN models and their errors.

Link prediction in biomedical knowledge graphs (KGs) aims at predicting unknown interactions between entities, including drug-target interaction (DTI) and drug-drug interaction (DDI), which is critical for drug discovery and therapeutics. Previous methods prefer to utilize the rich semantic relations and topological structure of the KG to predict missing links, yielding promising outcomes. However, all these works only focus on improving the predictive performance without considering the inevitable noise and unreliable interactions existing in the KGs, which limits the development of KG-based computational methods. To address these limitations, we propose a Denoised Link Prediction framework, called DenoisedLP. DenoisedLP obtains reliable interactions based on the local subgraph by denoising noisy links in a learnable way, providing a universal module for mining underlying task-relevant relations. To collaborate with the smoothed semantic information, DenoisedLP introduces the semantic subgraph by blurring conflict relations around the predicted link. By maximizing the mutual information between the reliable structure and smoothed semantic relations, DenoisedLP emphasizes the informative interactions for predicting relation-specific links. Experimental results on real-world datasets demonstrate that DenoisedLP outperforms state-of-the-art methods on DTI and DDI prediction tasks, and verify the effectiveness and robustness of denoising unreliable interactions on the contaminated KGs.

Cycles are fundamental elements in graph-structured data and have demonstrated their effectiveness in enhancing graph learning models. To encode such information into a graph learning framework, prior works often extract a summary quantity, ranging from the number of cycles to the more sophisticated persistence diagram summaries. However, more detailed information, such as which edges are encoded in a cycle, has not yet been used in graph neural networks. In this paper, we make one step towards addressing this gap, and propose a structure encoding module, called CycleNet, that encodes cycle information via edge structure encoding in a permutation invariant manner. To efficiently encode the space of all cycles, we start with a cycle basis (i.e., a minimal set of cycles generating the cycle space) which we compute via the kernel of the 1-dimensional Hodge Laplacian of the input graph. To guarantee the encoding is invariant w.r.t. the choice of cycle basis, we encode the cycle information via the orthogonal projector of the cycle basis, which is inspired by BasisNet proposed by Lim et al. We also develop a more efficient variant which however requires that the input graph has a unique shortest cycle basis. To demonstrate the effectiveness of the proposed module, we provide some theoretical understandings of its expressive power. Moreover, we show via a range of experiments that networks enhanced by our CycleNet module perform better in various benchmarks compared to several existing SOTA models., Comment: Accepted as oral presentation in the Learning on Graphs Conference (LoG 2023)

Code Clone Detection, which aims to retrieve functionally similar programs from large code bases, has been attracting increasing attention. Modern software often involves a diverse range of programming languages. However, current code clone detection methods are generally limited to only a few popular programming languages due to insufficient annotated data as well as their own model design constraints. To address these issues, we present AdaCCD, a novel cross-lingual adaptation method that can detect cloned codes in a new language without annotations in that language. AdaCCD leverages language-agnostic code representations from pre-trained programming language models and propose an Adaptively Refined Contrastive Learning framework to transfer knowledge from resource-rich languages to resource-poor languages. We evaluate the cross-lingual adaptation results of AdaCCD by constructing a multilingual code clone detection benchmark consisting of 5 programming languages. AdaCCD achieves significant improvements over other baselines, and achieve comparable performance to supervised fine-tuning.

Automatically generating function summaries for binaries is an extremely valuable but challenging task, since it involves translating the execution behavior and semantics of the low-level language (assembly code) into human-readable natural language. However, most current works on understanding assembly code are oriented towards generating function names, which involve numerous abbreviations that make them still confusing. To bridge this gap, we focus on generating complete summaries for binary functions, especially for stripped binary (no symbol table and debug information in reality). To fully exploit the semantics of assembly code, we present a control flow graph and pseudo code guided binary code summarization framework called CP-BCS. CP-BCS utilizes a bidirectional instruction-level control flow graph and pseudo code that incorporates expert knowledge to learn the comprehensive binary function execution behavior and logic semantics. We evaluate CP-BCS on 3 different binary optimization levels (O1, O2, and O3) for 3 different computer architectures (X86, X64, and ARM). The evaluation results demonstrate CP-BCS is superior and significantly improves the efficiency of reverse engineering., Comment: EMNLP 2023 Main Conference

With the growing imbalance between limited medical resources and escalating demands, AI-based clinical tasks have become paramount. As a sub-domain, medication recommendation aims to amalgamate longitudinal patient history with medical knowledge, assisting physicians in prescribing safer and more accurate medication combinations. Existing works ignore the inherent long-tailed distribution of medical data, have uneven learning strengths for hot and sparse data, and fail to balance safety and accuracy. To address the above limitations, we propose StratMed, which introduces a stratification strategy that overcomes the long-tailed problem and achieves fuller learning of sparse data. It also utilizes a dual-property network to address the issue of mutual constraints on the safety and accuracy of medication combinations, synergistically enhancing these two properties. Specifically, we construct a pre-training method using deep learning networks to obtain medication and disease representations. After that, we design a pyramid-like stratification method based on relevance to strengthen the expressiveness of sparse data. Based on this relevance, we design two graph structures to express medication safety and precision at the same level to obtain patient representations. Finally, the patient's historical clinical information is fitted to generate medication combinations for the current health condition. We employed the MIMIC-III dataset to evaluate our model against state-of-the-art methods in three aspects comprehensively. Compared to the sub-optimal baseline model, our model reduces safety risk by 15.08\%, improves accuracy by 0.36\%, and reduces training time consumption by 81.66\%.

Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks like Convolutional Neural Networks (CNNs) and Recurrent Neural Networks (RNNs), GNNs behave like a black box with their details hidden from model developers and users. It is therefore difficult to diagnose possible errors of GNNs. Despite many visual analytics studies being done on CNNs and RNNs, little research has addressed the challenges for GNNs. This paper fills the research gap with an interactive visual analysis tool, GNNLens, to assist model developers and users in understanding and analyzing GNNs. Specifically, Parallel Sets View and Projection View enable users to quickly identify and validate error patterns in the set of wrong predictions; Graph View and Feature Matrix View offer a detailed analysis of individual nodes to assist users in forming hypotheses about the error patterns. Since GNNs jointly model the graph structure and the node features, we reveal the relative influences of the two types of information by comparing the predictions of three models: GNN, Multi-Layer Perceptron (MLP), and GNN Without Using Features (GNNWUF). Two case studies and interviews with domain experts demonstrate the effectiveness of GNNLens in facilitating the understanding of GNN models and their errors. IEEE

Most existing Time series classification (TSC) models lack interpretability and are difficult to inspect. Interpretable machine learning models can aid in discovering patterns in data as well as give easy-to-understand insights to domain specialists. In this study, we present Neuro-Symbolic Time Series Classification (NSTSC), a neuro-symbolic model that leverages signal temporal logic (STL) and neural network (NN) to accomplish TSC tasks using multi-view data representation and expresses the model as a human-readable, interpretable formula. In NSTSC, each neuron is linked to a symbolic expression, i.e., an STL (sub)formula. The output of NSTSC is thus interpretable as an STL formula akin to natural language, describing temporal and logical relations hidden in the data. We propose an NSTSC-based classifier that adopts a decision-tree approach to learn formula structures and accomplish a multiclass TSC task. The proposed smooth activation functions for wSTL allow the model to be learned in an end-to-end fashion. We test NSTSC on a real-world wound healing dataset from mice and benchmark datasets from the UCR time-series repository, demonstrating that NSTSC achieves comparable performance with the state-of-the-art models. Furthermore, NSTSC can generate interpretable formulas that match with domain knowledge.

Trojan attacks pose a severe threat to AI systems. Recent works on Transformer models received explosive popularity and the self-attentions are now indisputable. This raises a central question: Can we reveal the Trojans through attention mechanisms in BERTs and ViTs? In this paper, we investigate the attention hijacking pattern in Trojan AIs, \ie, the trigger token ``kidnaps'' the attention weights when a specific trigger is present. We observe the consistent attention hijacking pattern in Trojan Transformers from both Natural Language Processing (NLP) and Computer Vision (CV) domains. This intriguing property helps us to understand the Trojan mechanism in BERTs and ViTs. We also propose an Attention-Hijacking Trojan Detector (AHTD) to discriminate the Trojan AIs from the clean ones.

Towards real-world information extraction scenario, research of relation extraction is advancing to document-level relation extraction(DocRE). Existing approaches for DocRE aim to extract relation by encoding various information sources in the long context by novel model architectures. However, the inherent long-tailed distribution problem of DocRE is overlooked by prior work. We argue that mitigating the long-tailed distribution problem is crucial for DocRE in the real-world scenario. Motivated by the long-tailed distribution problem, we propose an Easy Relation Augmentation(ERA) method for improving DocRE by enhancing the performance of tailed relations. In addition, we further propose a novel contrastive learning framework based on our ERA, i.e., ERACL, which can further improve the model performance on tailed relations and achieve competitive overall DocRE performance compared to the state-of-arts.

Trojan attacks raise serious security concerns. In this paper, we investigate the underlying mechanism of Trojaned BERT models. We observe the attention focus drifting behavior of Trojaned models, i.e., when encountering an poisoned input, the trigger token hijacks the attention focus regardless of the context. We provide a thorough qualitative and quantitative analysis of this phenomenon, revealing insights into the Trojan mechanism. Based on the observation, we propose an attention-based Trojan detector to distinguish Trojaned models from clean ones. To the best of our knowledge, this is the first paper to analyze the Trojan mechanism and to develop a Trojan detector based on the transformer's attention., Comment: NAACL-HLT 2022

Spectral Graph Neural Networks (GNNs) with various graph filters have received extensive affirmation due to their promising performance in graph learning problems. However, it is known that GNNs do not always perform well. Although graph filters provide theoretical foundations for model explanations, it is unclear when a spectral GNN will fail. In this paper, focusing on node classification problems, we conduct a theoretical analysis of spectral GNNs performance by investigating their prediction error. With the aid of graph indicators including homophily degree and response efficiency we proposed, we establish a comprehensive understanding of complex relationships between graph structure, node labels, and graph filters. We indicate that graph filters with low response efficiency on label difference are prone to fail. To enhance GNNs performance, we provide a provably better strategy for filter design from our theoretical analysis - using data-driven filter banks, and propose simple models for empirical validation. Experimental results show consistency with our theoretical results and support our strategy.

Topological features based on persistent homology capture high-order structural information so as to augment graph neural network methods. However, computing extended persistent homology summaries remains slow for large and dense graphs and can be a serious bottleneck for the learning pipeline. Inspired by recent success in neural algorithmic reasoning, we propose a novel graph neural network to estimate extended persistence diagrams (EPDs) on graphs efficiently. Our model is built on algorithmic insights, and benefits from better supervision and closer alignment with the EPD computation algorithm. We validate our method with convincing empirical results on approximating EPDs and downstream graph representation learning tasks. Our method is also efficient; on large and dense graphs, we accelerate the computation by nearly 100 times., Comment: Accepted in NeurIPS 2022

Graph convolutional networks (GCNs) have achieved great success on graph-structured data. Many GCNs can be considered low-pass filters for graph signals. In this paper, we propose a more powerful GCN, named BiGCN, that extends to bidirectional filtering. Specifically, we consider the original graph structure information and the latent correlation between features. Thus BiGCN can filter the signals along with both the original graph and a latent feature-connection graph. Compared with most existing GCNs, BiGCN is more robust and has powerful capacities for feature denoising. We perform node classification and link prediction in citation networks and co-purchase networks with three settings: Noise-Rate, Noise-Level, and Structure-Mistakes. Extensive experimental results demonstrate that our model outperforms the state-of-The-Art graph neural networks in both clean and artificially noisy data.

Remote Electrical Tilt optimization is an effective method to obtain the optimal Key Performance Indicators (KPIs) by remotely controlling the base station antenna’s vertical tilt. To improve the KPIs aims to improve antennas’ cooperation effect since KPIs measure the quality of cooperation between the antenna to be optimized and its neighbor antennas. Reinforcement Learning (RL) is an appropriate method to learn an antenna tilt control policy since the agent in RL can generate the optimal epsilon greedy tilt optimization policy by observing the environment and learning from the state- action pairs. However, existing models only produced tilt modification strategies by interpreting the to- be- optimized antenna’s features, which cannot fully characterize the mobile cellular network formed by the to- be- optimized antenna and its neighbors. Therefore, incorporating the features of the neighboring antennas into the model is an important measure to improve the optimization strategy. This work will introduce the Graph Attention Network to model the neighborhood antenna’s impact on the antenna to be optimized through the attention mechanism. Furthermore, it will generate a low- dimensional embedding vector with more expressive power to represent the to- be- optimized antenna’s state in the RL framework through dealing with graph- structural data. This new model, namely Graph Attention Q- Network (GAQ), is a model based on DQN and aims to acquire a higher performance than the Deep Q- Network (DQN) model, which is the baseline, evaluated by the same metric — KPI Improvement. Since GAQ has a richer perception of the environment than the vanilla DQN model, it thereby outperforms the DQN model, obtaining fourteen percent performance improvement compared to the baseline. Besides, GAQ also performs 14 per cent better than DQN in terms of convergence efficiency., Optimering av fjärrlutning är en effektiv metod för att nå optimala nyckeltal genom fjärrstyrning av den vertikala lutningen av en antenn i en basstation. Att förbättra nyckeltalen innebär att förbättra sammarbetseffekten mellan antenner eftersom nyckeltalen är mått på kvalitén av sammarbetet mellan den antenn som optimeras och dess angränsande antenner. Förstärkande Inlärning (FI) är en lämplig metod för att lära sig en optimal strategi för reglering av antennlutningen eftersom agenten inom FI kan generera den optimala epsilongiriga optimeringsstrategin genom att observera miljön och lära sig från par av tillstånd och aktioner. Nuvarande modeller genererar dock endast lutningsstrategier genom att tolka egenskaperna hos den antenn som ska optimeras, vilket inte är tillräckligt för att karatärisera mobilnätverket bestående av antennen som ska optimeras samt dess angränsande antenner. Därav är inkluderingen av de angränsande antennernas egenskaper i modellen viktig för att förbättra optimeringsstrategin. Detta arbete introducerar Graf- Uppmärksammat Nätverk för att modellera de angränsande antennernas påverkan på den antenn som ska optimeras genom uppmärksamhetsmekanismen. Metoden genererar en lågdimensionell vektor med större förmåga att representera den optimerade antennens tillstånd i FI modellen genom att hantera data i struktur av en graf. Den nya modellen, Graf- Uppmärksammat Q- Nätverk (GUQ), är en modell baserad på DQN med mål att nå bättre prestanda än en standard DQN- modell, utvärderat efter samma mätvärde –– förbättring av nyckeltalen. Eftersom GUQ har en större upfattning av miljön så överträffar metoden DQN- modellen genom en fjorton procent bättre prestandaökning. Dessutom, så överträffar GUQ även DQN i form av snabbare konvergens.

In recent years, algebraic topology and its modern development, the theory of persistent homology, has shown great potential in graph representation learning. In this paper, based on the mathematics of algebraic topology, we propose a novel solution for inductive relation prediction, an important learning task for knowledge graph completion. To predict the relation between two entities, one can use the existence of rules, namely a sequence of relations. Previous works view rules as paths and primarily focus on the searching of paths between entities. The space of rules is huge, and one has to sacrifice either efficiency or accuracy. In this paper, we consider rules as cycles and show that the space of cycles has a unique structure based on the mathematics of algebraic topology. By exploring the linear structure of the cycle space, we can improve the searching efficiency of rules. We propose to collect cycle bases that span the space of cycles. We build a novel GNN framework on the collected cycles to learn the representations of cycles, and to predict the existence/non-existence of a relation. Our method achieves state-of-the-art performance on benchmarks., Comment: Accepted in ICML 2022

For many years, link prediction on knowledge graphs (KGs) has been a purely transductive task, not allowing for reasoning on unseen entities. Recently, increasing efforts are put into exploring semi- and fully inductive scenarios, enabling inference over unseen and emerging entities. Still, all these approaches only consider triple-based \glspl{kg}, whereas their richer counterparts, hyper-relational KGs (e.g., Wikidata), have not yet been properly studied. In this work, we classify different inductive settings and study the benefits of employing hyper-relational KGs on a wide range of semi- and fully inductive link prediction tasks powered by recent advancements in graph neural networks. Our experiments on a novel set of benchmarks show that qualifiers over typed edges can lead to performance improvements of 6% of absolute gains (for the Hits@10 metric) compared to triple-only baselines. Our code is available at \url{https://github.com/mali-git/hyper_relational_ilp}.

Sampling is an established technique to scale graph neural networks to large graphs. Current approaches however assume the graphs to be homogeneous in terms of relations and ignore relation types, critically important in biomedical graphs. Multi-relational graphs contain various types of relations that usually come with variable frequency and have different importance for the problem at hand. We propose an approach to modeling the importance of relation types for neighborhood sampling in graph neural networks and show that we can learn the right balance: relation-type probabilities that reflect both frequency and importance. Our experiments on drug-drug interaction prediction show that state-of-the-art graph neural networks profit from relation-dependent sampling in terms of both accuracy and efficiency.

Contrastive Learning has emerged as a powerful representation learning method and facilitates various downstream tasks especially when supervised data is limited. How to construct efficient contrastive samples through data augmentation is key to its success. Unlike vision tasks, the data augmentation method for contrastive learning has not been investigated sufficiently in language tasks. In this paper, we propose a novel approach to construct contrastive samples for language tasks using text summarization. We use these samples for supervised contrastive learning to gain better text representations which greatly benefit text classification tasks with limited annotations. To further improve the method, we mix up samples from different classes and add an extra regularization, named Mixsum, in addition to the cross-entropy-loss. Experiments on real-world text classification datasets (Amazon-5, Yelp-5, AG News, and IMDb) demonstrate the effectiveness of the proposed contrastive learning framework with summarization-based data augmentation and Mixsum regularization., Comment: Accepted by Findings of EMNLP2021

Link prediction is an important learning task for graph-structured data. In this paper, we propose a novel topological approach to characterize interactions between two nodes. Our topological feature, based on the extended persistent homology, encodes rich structural information regarding the multi-hop paths connecting nodes. Based on this feature, we propose a graph neural network method that outperforms state-of-the-arts on different benchmarks. As another contribution, we propose a novel algorithm to more efficiently compute the extended persistence diagrams for graphs. This algorithm can be generally applied to accelerate many other topological methods for graph learning tasks., Comment: Accepted in ICML2021

Missing node attributes is a common problem in real-world graphs. Graph neural networks have been demonstrated power in graph representation learning while their performance is affected by the completeness of graph information. Most of them are not specified for missing-attribute graphs and fail to leverage incomplete attribute information effectively. In this paper, we propose an innovative node representation learning framework, Wasserstein Graph Neural Network (WGNN), to mitigate the problem. To make the most of limited observed attribute information and capture the uncertainty caused by missing values, we express nodes as low-dimensional distributions derived from the decomposition of the attribute matrix. Furthermore, we strengthen the expressiveness of representations by developing a novel message passing schema that aggregates distributional information from neighbors in the Wasserstein space. We test WGNN in node classification tasks under two missing-attribute cases on both synthetic and real-world datasets. In addition, we find WGNN suitable to recover missing values and adapt them to tackle matrix completion problems with graphs of users and items. Experimental results on both tasks demonstrate the superiority of our method.

Graph convolutional networks (GCNs) have achieved great success on graph-structured data. Many graph convolutional networks can be thought of as low-pass filters for graph signals. In this paper, we propose a more powerful graph convolutional network, named BiGCN, that extends to bidirectional filtering. Specifically, we not only consider the original graph structure information but also the latent correlation between features, thus BiGCN can filter the signals along with both the original graph and a latent feature-connection graph. Compared with most existing GCNs, BiGCN is more robust and has powerful capacities for feature denoising. We perform node classification and link prediction in citation networks and co-purchase networks with three settings: noise-rate, noise-level and structure-mistakes. Extensive experimental results demonstrate that our model outperforms the state-of-the-art graph neural networks in both clean and artificially noisy data.

Node-link diagrams are widely used to facilitate network explorations. However, when using a graph drawing technique to visualize networks, users often need to tune different algorithm-specific parameters iteratively by comparing the corresponding drawing results in order to achieve a desired visual effect. This trial and error process is often tedious and time-consuming, especially for non-expert users. Inspired by the powerful data modelling and prediction capabilities of deep learning techniques, we explore the possibility of applying deep learning techniques to graph drawing. Specifically, we propose using a graph-LSTM-based approach to directly map network structures to graph drawings. Given a set of layout examples as the training dataset, we train the proposed graph-LSTM-based model to capture their layout characteristics. Then, the trained model is used to generate graph drawings in a similar style for new networks. We evaluated the proposed approach on two special types of layouts (i.e., grid layouts and star layouts) and two general types of layouts (i.e., ForceAtlas2 and PivotMDS) in both qualitative and quantitative ways. The results provide support for the effectiveness of our approach. We also conducted a time cost assessment on the drawings of small graphs with 20 to 50 nodes. We further report the lessons we learned and discuss the limitations and future work.

A variety of psychological scales are utilized at present as the most important basis for clinical diagnosis of mood disorders. An experienced psychiatrist assesses and diagnoses mood disorders based on clinical symptoms and relevant assessment scores. This symptom based clinical criterion is limited by the psychiatrist's experience. In practice, it is difficult to distinguish the patients with bipolar disorder with depression episode (bipolar depression, BD) from those with major depressive disorder (MDD). The functional near-infrared spectroscopy (fNIRS) technology is commonly used to perceive the emotions of a human. It measures the hemodynamic parameters of the brain, which correlate with cerebral activation. Here, we propose a machine learning classification method based on deep neural network for the brain activations of mood disorders. Large time scale connectivity is determined using an attention long short term memory neural network and short-time feature information are considered using the InceptionTime neural network in this method. Our combined method is referred to as AttentionLSTM-InceptionTime (ALSTMIT). We collected fNIRS data of 36 MDD patients and 48 BD patients who were in the depressed state. All the patients were monitored by fNIRS during conducting the verbal fluency task (VFT). We trained the model with the ALSTMIT network. The algorithm can distinguish the two types of patients effectively: the average accuracy of classification on the test set can reach 96.2% stably. The classification can provide an objective diagnosis tool for clinicians, and this algorithm may be critical for the early detection and precise treatment for the patients with mood disorders., QC 20210211

While the celebrated graph neural networks yield effective representations for individual nodes of a graph, there has been relatively less success in extending to the task of graph similarity learning. Recent work on graph similarity learning has considered either global-level graph-graph interactions or low-level node-node interactions, however ignoring the rich cross-level interactions (e.g., between each node of one graph and the other whole graph). In this paper, we propose a multi-level graph matching network (MGMN) framework for computing the graph similarity between any pair of graph-structured objects in an end-to-end fashion. In particular, the proposed MGMN consists of a node-graph matching network for effectively learning cross-level interactions between each node of one graph and the other whole graph, and a siamese graph neural network to learn global-level interactions between two input graphs. Furthermore, to compensate for the lack of standard benchmark datasets, we have created and collected a set of datasets for both the graph-graph classification and graph-graph regression tasks with different sizes in order to evaluate the effectiveness and robustness of our models. Comprehensive experiments demonstrate that MGMN consistently outperforms state-of-the-art baseline models on both the graph-graph classification and graph-graph regression tasks. Compared with previous work, MGMN also exhibits stronger robustness as the sizes of the two input graphs increase., Comment: Accepted by IEEE Transactions on Neural Networks and Learning Systems (IEEE TNNLS)

There is a growing interest in applying deep learning (DL) to healthcare, driven by the availability of data with multiple feature channels in rich-data environments (e.g., intensive care units). However, in many other practical situations, we can only access data with much fewer feature channels in a poor-data environments (e.g., at home), which often results in predictive models with poor performance. How can we boost the performance of models learned from such poor-data environment by leveraging knowledge extracted from existing models trained using rich data in a related environment? To address this question, we develop a knowledge infusion framework named CHEER that can succinctly summarize such rich model into transferable representations, which can be incorporated into the poor model to improve its performance. The infused model is analyzed theoretically and evaluated empirically on several datasets. Our empirical results showed that CHEER outperformed baselines by 5.60% to 46.80% in terms of the macro-F1 score on multiple physiological datasets., Comment: Published in TKDE

There have been more than 850,000 confirmed cases and over 48,000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone. However, there are currently no proven effective medications against COVID-19. Drug repurposing offers a promising way for the development of prevention and treatment strategies for COVID-19. This study reports an integrative, network-based deep learning methodology to identify repurposable drugs for COVID-19 (termed CoV-KGE). Specifically, we built a comprehensive knowledge graph that includes 15 million edges across 39 types of relationships connecting drugs, diseases, genes, pathways, and expressions, from a large scientific corpus of 24 million PubMed publications. Using Amazon AWS computing resources, we identified 41 repurposable drugs (including indomethacin, toremifene and niclosamide) whose therapeutic association with COVID-19 were validated by transcriptomic and proteomic data in SARS-CoV-2 infected human cells and data from ongoing clinical trials. While this study, by no means recommends specific drugs, it demonstrates a powerful deep learning methodology to prioritize existing drugs for further investigation, which holds the potential of accelerating therapeutic development for COVID-19.

Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks like Convolutional Neural Networks (CNNs) and Recurrent Neural Networks (RNNs), GNNs behave like a black box with their details hidden from model developers and users. It is therefore difficult to diagnose possible errors of GNNs. Despite many visual analytics studies being done on CNNs and RNNs, little research has addressed the challenges for GNNs. This paper fills the research gap with an interactive visual analysis tool, GNNLens, to assist model developers and users in understanding and analyzing GNNs. Specifically, Parallel Sets View and Projection View enable users to quickly identify and validate error patterns in the set of wrong predictions; Graph View and Feature Matrix View offer a detailed analysis of individual nodes to assist users in forming hypotheses about the error patterns. Since GNNs jointly model the graph structure and the node features, we reveal the relative influences of the two types of information by comparing the predictions of three models: GNN, Multi-Layer Perceptron (MLP), and GNN Without Using Features (GNNWUF). Two case studies and interviews with domain experts demonstrate the effectiveness of GNNLens in facilitating the understanding of GNN models and their errors., Comment: 17 pages

Crowdsourcing has attracted much attention for its convenience to collect labels from non-expert workers instead of experts. However, due to the high level of noise from the non-experts, an aggregation model that learns the true label by incorporating the source credibility is required. In this paper, we propose a novel framework based on graph neural networks for aggregating crowd labels. We construct a heterogeneous graph between workers and tasks and derive a new graph neural network to learn the representations of nodes and the true labels. Besides, we exploit the unknown latent interaction between the same type of nodes (workers or tasks) by adding a homogeneous attention layer in the graph neural networks. Experimental results on 13 real-world datasets show superior performance over state-of-the-art models., Comment: Accepted by TKDD

Code retrieval is to find the code snippet from a large corpus of source code repositories that highly matches the query of natural language description. Recent work mainly uses natural language processing techniques to process both query texts (i.e., human natural language) and code snippets (i.e., machine programming language), however neglecting the deep structured features of query texts and source codes, both of which contain rich semantic information. In this paper, we propose an end-to-end deep graph matching and searching (DGMS) model based on graph neural networks for the task of semantic code retrieval. To this end, we first represent both natural language query texts and programming language code snippets with the unified graph-structured data, and then use the proposed graph matching and searching model to retrieve the best matching code snippet. In particular, DGMS not only captures more structural information for individual query texts or code snippets but also learns the fine-grained similarity between them by cross-attention based semantic matching operations. We evaluate the proposed DGMS model on two public code retrieval datasets with two representative programming languages (i.e., Java and Python). Experiment results demonstrate that DGMS significantly outperforms state-of-the-art baseline models by a large margin on both datasets. Moreover, our extensive ablation studies systematically investigate and illustrate the impact of each part of DGMS., Comment: Accepted by ACM Transactions on Knowledge Discovery from Data (ACM TKDD)

Evaluation of a document summarization system has been a critical factor to impact the success of the summarization task. Previous approaches, such as ROUGE, mainly consider the informativeness of the assessed summary and require human-generated references for each test summary. In this work, we propose to evaluate the summary qualities without reference summaries by unsupervised contrastive learning. Specifically, we design a new metric which covers both linguistic qualities and semantic informativeness based on BERT. To learn the metric, for each summary, we construct different types of negative samples with respect to different aspects of the summary qualities, and train our model with a ranking loss. Experiments on Newsroom and CNN/Daily Mail demonstrate that our new evaluation method outperforms other metrics even without reference summaries. Furthermore, we show that our method is general and transferable across datasets., Comment: Long Paper in EMNLP 2020

The development of rational techniques to discover new mechanically relevant proteins for use in variety of applications ranging from mechanics, agriculture to biotechnology remains an outstanding nanomechanical design problem. The key barrier is to design a sequence to fold into a predictable structure to achieve a certain material function. Focused on alpha-helical proteins (as found in skin, hair, and many other mechanically relevant protein materials), we report a Multi-scale Neighborhood-based Neural Network (MNNN) model to learn how a specific amino acid sequence folds into a protein structure. The algorithm predicts the protein structure without using a template or co-evolutional information at a maximum error of 2.1 Å. We find that the prediction accuracy is higher than other models and the prediction consumes less than six orders of magnitude time than ab initio folding methods. We demonstrate that MNNN can predict the structure of an unknown protein that agrees with experiments, and our model hence shows a great advantage in the rational design of de novo proteins. Keywords: Protein; artificial intelligence; machine learning; deep neural networks; folding; structure prediction; computation

Hierarchical abstractions are a methodology for solving large-scale graph problems in various disciplines. Coarsening is one such approach: it generates a pyramid of graphs whereby the one in the next level is a structural summary of the prior one. With a long history in scientific computing, many coarsening strategies were developed based on mathematically driven heuristics. Recently, resurgent interests exist in deep learning to design hierarchical methods learnable through differentiable parameterization. These approaches are paired with downstream tasks for supervised learning. In practice, however, supervised signals (e.g., labels) are scarce and are often laborious to obtain. In this work, we propose an unsupervised approach, coined OTCoarsening, with the use of optimal transport. Both the coarsening matrix and the transport cost matrix are parameterized, so that an optimal coarsening strategy can be learned and tailored for a given set of graphs. We demonstrate that the proposed approach produces meaningful coarse graphs and yields competitive performance compared with supervised methods for graph classification and regression., Comment: AAAI 2021. Code is available at https://github.com/matenure/OTCoarsening

Gaining more comprehensive knowledge about drug-drug interactions (DDIs) is one of the most important tasks in drug development and medical practice. Recently graph neural networks have achieved great success in this task by modeling drugs as nodes and drug-drug interactions as links and casting DDI predictions as link prediction problems. However, correlations between link labels (e.g., DDI types) were rarely considered in existing works. We propose the graph energy neural network (GENN) to explicitly model link type correlations. We formulate the DDI prediction task as a structure prediction problem and introduce a new energy-based model where the energy function is defined by graph neural networks. Experiments on two real-world DDI datasets demonstrated that GENN is superior to many baselines without consideration of link type correlations and achieved $13.77\%$ and $5.01\%$ PR-AUC improvement on the two datasets, respectively. We also present a case study in which \mname can better capture meaningful DDI correlations compared with baseline models.

Node-link diagrams are widely used to facilitate network explorations. However, when using a graph drawing technique to visualize networks, users often need to tune different algorithm-specific parameters iteratively by comparing the corresponding drawing results in order to achieve a desired visual effect. This trial and error process is often tedious and time-consuming, especially for non-expert users. Inspired by the powerful data modelling and prediction capabilities of deep learning techniques, we explore the possibility of applying deep learning techniques to graph drawing. Specifically, we propose using a graph-LSTM-based approach to directly map network structures to graph drawings. Given a set of layout examples as the training dataset, we train the proposed graph-LSTM-based model to capture their layout characteristics. Then, the trained model is used to generate graph drawings in a similar style for new networks. We evaluated the proposed approach on two special types of layouts (i.e., grid layouts and star layouts) and two general types of layouts (i.e., ForceAtlas2 and PivotMDS) in both qualitative and quantitative ways. The results provide support for the effectiveness of our approach. We also conducted a time cost assessment on the drawings of small graphs with 20 to 50 nodes. We further report the lessons we learned and discuss the limitations and future work., Comment: 11 pages

Medication recommendation is an important healthcare application. It is commonly formulated as a temporal prediction task. Hence, most existing works only utilize longitudinal electronic health records (EHRs) from a small number of patients with multiple visits ignoring a large number of patients with a single visit (selection bias). Moreover, important hierarchical knowledge such as diagnosis hierarchy is not leveraged in the representation learning process. To address these challenges, we propose G-BERT, a new model to combine the power of Graph Neural Networks (GNNs) and BERT (Bidirectional Encoder Representations from Transformers) for medical code representation and medication recommendation. We use GNNs to represent the internal hierarchical structures of medical codes. Then we integrate the GNN representation into a transformer-based visit encoder and pre-train it on EHR data from patients only with a single visit. The pre-trained visit encoder and representation are then fine-tuned for downstream predictive tasks on longitudinal EHRs from patients with multiple visits. G-BERT is the first to bring the language model pre-training schema into the healthcare domain and it achieved state-of-the-art performance on the medication recommendation task., Comment: IJCAI2019; fix some undefined problems; provide more intuitive figures

Electrocardiography (ECG) signals are commonly used to diagnose various cardiac abnormalities. Recently, deep learning models showed initial success on modeling ECG data, however they are mostly black-box, thus lack interpretability needed for clinical usage. In this work, we propose MultIlevel kNowledge-guided Attention networks (MINA) that predict heart diseases from ECG signals with intuitive explanation aligned with medical knowledge. By extracting multilevel (beat-, rhythm- and frequency-level) domain knowledge features separately, MINA combines the medical knowledge and ECG data via a multilevel attention model, making the learned models highly interpretable. Our experiments showed MINA achieved PR-AUC 0.9436 (outperforming the best baseline by 5.51%) in real world ECG dataset. Finally, MINA also demonstrated robust performance and strong interpretability against signal distortion and noise contamination., Comment: Published in IJCAI 2019

Benchmark data sets are an indispensable ingredient of the evaluation of graph-based machine learning methods. We release a new data set, compiled from International Planning Competitions (IPC), for benchmarking graph classification, regression, and related tasks. Apart from the graph construction (based on AI planning problems) that is interesting in its own right, the data set possesses distinctly different characteristics from popularly used benchmarks. The data set, named IPC, consists of two self-contained versions, grounded and lifted, both including graphs of large and skewedly distributed sizes, posing substantial challenges for the computation of graph models such as graph kernels and graph neural networks. The graphs in this data set are directed and the lifted version is acyclic, offering the opportunity of benchmarking specialized models for directed (acyclic) structures. Moreover, the graph generator and the labeling are computer programmed; thus, the data set may be extended easily if a larger scale is desired. The data set is accessible from \url{https://github.com/IBM/IPC-graph-data}., Comment: ICML 2019 Workshop on Learning and Reasoning with Graph-Structured Data. The data set is accessible from https://github.com/IBM/IPC-graph-data

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly graphs. With the success of these graph neural networks (GNN) in the static setting, we approach further practical scenarios where the graph dynamically evolves. Existing approaches typically resort to node embeddings and use a recurrent neural network (RNN, broadly speaking) to regulate the embeddings and learn the temporal dynamics. These methods require the knowledge of a node in the full time span (including both training and testing) and are less applicable to the frequent change of the node set. In some extreme scenarios, the node sets at different time steps may completely differ. To resolve this challenge, we propose EvolveGCN, which adapts the graph convolutional network (GCN) model along the temporal dimension without resorting to node embeddings. The proposed approach captures the dynamism of the graph sequence through using an RNN to evolve the GCN parameters. Two architectures are considered for the parameter evolution. We evaluate the proposed approach on tasks including link prediction, edge classification, and node classification. The experimental results indicate a generally higher performance of EvolveGCN compared with related approaches. The code is available at \url{https://github.com/IBM/EvolveGCN}., Comment: AAAI 2020. The code is available at https://github.com/IBM/EvolveGCN