Fault diagnosis is essential in industrial processes for monitoring the conditions of important machines. With the ever-increasing complexity of working conditions and demand for safety during production and operation, different diagnosis methods are required, and more importantly, an integrated fault diagnosis system that can cope with multiple tasks is highly desired. However, the diagnosis subtasks are often studied separately, and the currently available methods still need improvement for such a generalized system. To address this issue, we propose the Generalized Out-of-distribution Fault Diagnosis (GOOFD) framework to integrate diagnosis subtasks, such as fault detection, fault classification, and novel fault diagnosis. Additionally, a unified fault diagnosis method based on internal contrastive learning is put forward to underpin the proposed generalized framework. The method extracts features utilizing the internal contrastive learning technique and then recognizes the outliers based on the Mahalanobis distance. Experiments are conducted on a simulated benchmark dataset as well as two practical process datasets to evaluate the proposed framework. As demonstrated in the experiments, the proposed method achieves better performance compared with several existing techniques and thus verifies the effectiveness of the proposed framework.

Researchers have proposed various information extraction (IE) techniques to convert news articles into structured knowledge for news understanding. However, none of the existing methods have explicitly addressed the issue of framing bias that is inherent in news articles. We argue that studying and identifying framing bias is a crucial step towards trustworthy event understanding. We propose a novel task, neutral event graph induction, to address this problem. An event graph is a network of events and their temporal relations. Our task aims to induce such structural knowledge with minimal framing bias in an open domain. We propose a three-step framework to induce a neutral event graph from multiple input sources. The process starts by inducing an event graph from each input source, then merging them into one merged event graph, and lastly using a Graph Convolutional Network to remove event nodes with biased connotations. We demonstrate the effectiveness of our framework through the use of graph prediction metrics and bias-focused metrics.

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great attention in drug discovery, such as molecule generation, molecular property prediction, retrosynthesis prediction, and reaction prediction. While most existing surveys only focus on one of the applications, limiting the view of researchers in the community. In this paper, we present a comprehensive review on the aforementioned four aspects, and discuss the relationships among different applications. The latest literature and classical benchmarks are presented for better understanding the development of variety of approaches. We commence by summarizing the molecule representation format in these works, followed by an introduction of recent proposed approaches for each of the four tasks. Furthermore, we review a variety of commonly used datasets and evaluation metrics and compare the performance of deep learning-based models. Finally, we conclude by identifying remaining challenges and discussing the future trend for deep learning methods in drug discovery.

In real industrial processes, fault diagnosis methods are required to learn from limited fault samples since the procedures are mainly under normal conditions and the faults rarely occur. Although attention mechanisms have become popular in the field of fault diagnosis, the existing attention-based methods are still unsatisfying for the above practical applications. First, pure attention-based architectures like transformers need a large number of fault samples to offset the lack of inductive biases thus performing poorly under limited fault samples. Moreover, the poor fault classification dilemma further leads to the failure of the existing attention-based methods to identify the root causes. To address the aforementioned issues, we innovatively propose a supervised contrastive convolutional attention mechanism (SCCAM) with ante-hoc interpretability, which solves the root cause analysis problem under limited fault samples for the first time. The proposed SCCAM method is tested on a continuous stirred tank heater and the Tennessee Eastman industrial process benchmark. Three common fault diagnosis scenarios are covered, including a balanced scenario for additional verification and two scenarios with limited fault samples (i.e., imbalanced scenario and long-tail scenario). The comprehensive results demonstrate that the proposed SCCAM method can achieve better performance compared with the state-of-the-art methods on fault classification and root cause analysis.

Fault detection and diagnosis is significant for reducing maintenance costs and improving health and safety in chemical processes. Convolution neural network (CNN) is a popular deep learning algorithm with many successful applications in chemical fault detection and diagnosis tasks. However, convolution layers in CNN are very sensitive to the order of features, which can lead to instability in the processing of tabular data. Optimal order of features result in better performance of CNN models but it is expensive to seek such optimal order. In addition, because of the encapsulation mechanism of feature extraction, most CNN models are opaque and have poor interpretability, thus failing to identify root-cause features without human supervision. These difficulties inevitably limit the performance and credibility of CNN methods. In this paper, we propose an order-invariant and interpretable hierarchical dilated convolution neural network (HDLCNN), which is composed by feature clustering, dilated convolution and the shapley additive explanations (SHAP) method. The novelty of HDLCNN lies in its capability of processing tabular data with features of arbitrary order without seeking the optimal order, due to the ability to agglomerate correlated features of feature clustering and the large receptive field of dilated convolution. Then, the proposed method provides interpretability by including the SHAP values to quantify feature contribution. Therefore, the root-cause features can be identified as the features with the highest contribution. Computational experiments are conducted on the Tennessee Eastman chemical process benchmark dataset. Compared with the other methods, the proposed HDLCNN-SHAP method achieves better performance on processing tabular data with features of arbitrary order, detecting faults, and identifying the root-cause features.

Intelligent fault diagnosis has made extraordinary advancements currently. Nonetheless, few works tackle class-incremental learning for fault diagnosis under limited fault data, i.e., imbalanced and long-tailed fault diagnosis, which brings about various notable challenges. Initially, it is difficult to extract discriminative features from limited fault data. Moreover, a well-trained model must be retrained from scratch to classify the samples from new classes, thus causing a high computational burden and time consumption. Furthermore, the model may suffer from catastrophic forgetting when trained incrementally. Finally, the model decision is biased toward the new classes due to the class imbalance. The problems can consequently lead to performance degradation of fault diagnosis models. Accordingly, we introduce a supervised contrastive knowledge distillation for incremental fault diagnosis under limited fault data (SCLIFD) framework to address these issues, which extends the classical incremental classifier and representation learning (iCaRL) framework from three perspectives. Primarily, we adopt supervised contrastive knowledge distillation (KD) to enhance its representation learning capability under limited fault data. Moreover, we propose a novel prioritized exemplar selection method adaptive herding (AdaHerding) to restrict the increase of the computational burden, which is also combined with KD to alleviate catastrophic forgetting. Additionally, we adopt the cosine classifier to mitigate the adverse impact of class imbalance. We conduct extensive experiments on simulated and real-world industrial processes under different imbalance ratios. Experimental results show that our SCLIFD outperforms the existing methods by a large margin.

Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure-related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15\% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks.

Knowledge graphs capture structured information and relations between a set of entities or items. As such knowledge graphs represent an attractive source of information that could help improve recommender systems. However, existing approaches in this domain rely on manual feature engineering and do not allow for an end-to-end training. Here we propose Knowledge-aware Graph Neural Networks with Label Smoothness regularization (KGNN-LS) to provide better recommendations. Conceptually, our approach computes user-specific item embeddings by first applying a trainable function that identifies important knowledge graph relationships for a given user. This way we transform the knowledge graph into a user-specific weighted graph and then apply a graph neural network to compute personalized item embeddings. To provide better inductive bias, we rely on label smoothness assumption, which posits that adjacent items in the knowledge graph are likely to have similar user relevance labels/scores. Label smoothness provides regularization over the edge weights and we prove that it is equivalent to a label propagation scheme on a graph. We also develop an efficient implementation that shows strong scalability with respect to the knowledge graph size. Experiments on four datasets show that our method outperforms state of the art baselines. KGNN-LS also achieves strong performance in cold-start scenarios where user-item interactions are sparse.

To alleviate sparsity and cold start problem of collaborative filtering based recommender systems, researchers and engineers usually collect attributes of users and items, and design delicate algorithms to exploit these additional information. In general, the attributes are not isolated but connected with each other, which forms a knowledge graph (KG). In this paper, we propose Knowledge Graph Convolutional Networks (KGCN), an end-to-end framework that captures inter-item relatedness effectively by mining their associated attributes on the KG. To automatically discover both high-order structure information and semantic information of the KG, we sample from the neighbors for each entity in the KG as their receptive field, then combine neighborhood information with bias when calculating the representation of a given entity. The receptive field can be extended to multiple hops away to model high-order proximity information and capture users' potential long-distance interests. Moreover, we implement the proposed KGCN in a minibatch fashion, which enables our model to operate on large datasets and KGs. We apply the proposed model to three datasets about movie, book, and music recommendation, and experiment results demonstrate that our approach outperforms strong recommender baselines.

In this paper we study the convergence of generative adversarial networks (GANs) from the perspective of the informativeness of the gradient of the optimal discriminative function. We show that GANs without restriction on the discriminative function space commonly suffer from the problem that the gradient produced by the discriminator is uninformative to guide the generator. By contrast, Wasserstein GAN (WGAN), where the discriminative function is restricted to $1$-Lipschitz, does not suffer from such a gradient uninformativeness problem. We further show in the paper that the model with a compact dual form of Wasserstein distance, where the Lipschitz condition is relaxed, also suffers from this issue. This implies the importance of Lipschitz condition and motivates us to study the general formulation of GANs with Lipschitz constraint, which leads to a new family of GANs that we call Lipschitz GANs (LGANs). We show that LGANs guarantee the existence and uniqueness of the optimal discriminative function as well as the existence of a unique Nash equilibrium. We prove that LGANs are generally capable of eliminating the gradient uninformativeness problem. According to our empirical analysis, LGANs are more stable and generate consistently higher quality samples compared with WGAN.