KeNet:Knowledge-enhanced Doc-Label Attention Network for Multi-label text classification

Multi-Label Text Classification (MLTC) is a fundamental task in the field of Natural Language Processing (NLP) that involves the assignment of multiple labels to a given text. MLTC has gained significant importance and has been widely applied in various domains such as topic recognition, recommendation systems, sentiment analysis, and information retrieval. However, traditional machine learning and Deep neural network have not yet addressed certain issues, such as the fact that some documents are brief but have a large number of labels and how to establish relationships between the labels. It is imperative to additionally acknowledge that the significance of knowledge is substantiated in the realm of MLTC. To address this issue, we provide a novel approach known as Knowledge-enhanced Doc-Label Attention Network (KeNet). Specifically, we design an Attention Network that incorporates external knowledge, label embedding, and a comprehensive attention mechanism. In contrast to conventional methods, we use comprehensive representation of documents, knowledge and labels to predict all labels for each single text. Our approach has been validated by comprehensive research conducted on three multi-label datasets. Experimental results demonstrate that our method outperforms state-of-the-art MLTC method. Additionally, a case study is undertaken to illustrate the practical implementation of KeNet.

MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to chemical reactions, for learning effective molecular representations. However, the inherent cross-modality property between chemical reactions and molecules presents a significant challenge to address. To this end, we introduce a novel method, namely MolKD, which Distills cross-modal Knowledge in chemical reactions to assist Molecular property prediction. Specifically, the reaction-to-molecule distillation model within MolKD transfers cross-modal knowledge from a pre-trained teacher network learning with one modality (i.e., reactions) into a student network learning with another modality (i.e., molecules). Moreover, MolKD learns effective molecular representations by incorporating reaction yields to measure transformation efficiency of the reactant-product pair when pre-training on reactions. Extensive experiments demonstrate that MolKD significantly outperforms various competitive baseline models, e.g., 2.1% absolute AUC-ROC gain on Tox21. Further investigations demonstrate that pre-trained molecular representations in MolKD can distinguish chemically reasonable molecular similarities, which enables molecular property prediction with high robustness and interpretability.

Copy-Pasting Coherent Depth Regions Improves Contrastive Learning for Urban-Scene Segmentation

In this work, we leverage estimated depth to boost self-supervised contrastive learning for segmentation of urban scenes, where unlabeled videos are readily available for training self-supervised depth estimation. We argue that the semantics of a coherent group of pixels in 3D space is self-contained and invariant to the contexts in which they appear. We group coherent, semantically related pixels into coherent depth regions given their estimated depth and use copy-paste to synthetically vary their contexts. In this way, cross-context correspondences are built in contrastive learning and a context-invariant representation is learned. For unsupervised semantic segmentation of urban scenes, our method surpasses the previous state-of-the-art baseline by +7.14% in mIoU on Cityscapes and +6.65% on KITTI. For fine-tuning on Cityscapes and KITTI segmentation, our method is competitive with existing models, yet, we do not need to pre-train on ImageNet or COCO, and we are also more computationally efficient. Our code is available on https://github.com/LeungTsang/CPCDR

ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is largely overlooked by the current literature but may severely compromise the fairness and generalization of machine learning applications. Motivated by this observation, we introduce ImDrug, a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning. It provides an accessible and customizable testbed for problems and solutions spanning a broad spectrum of the drug discovery pipeline such as molecular modeling, drug-target interaction and retrosynthesis. We conduct extensive empirical studies with novel evaluation metrics, to demonstrate that the existing algorithms fall short of solving medicinal and pharmaceutical challenges in the data imbalance scenario. We believe that ImDrug opens up avenues for future research and development, on real-world challenges at the intersection of AIDD and deep imbalanced learning.

ImGCL: Revisiting Graph Contrastive Learning on Imbalanced Node Classification

Graph contrastive learning (GCL) has attracted a surge of attention due to its superior performance for learning node/graph representations without labels. However, in practice, unlabeled nodes for the given graph usually follow an implicit imbalanced class distribution, where the majority of nodes belong to a small fraction of classes (a.k.a., head class) and the rest classes occupy only a few samples (a.k.a., tail classes). This highly imbalanced class distribution inevitably deteriorates the quality of learned node representations in GCL. Indeed, we empirically find that most state-of-the-art GCL methods exhibit poor performance on imbalanced node classification. Motivated by this observation, we propose a principled GCL framework on Imbalanced node classification (ImGCL), which automatically and adaptively balances the representation learned from GCL without knowing the labels. Our main inspiration is drawn from the recent progressively balanced sampling (PBS) method in the computer vision domain. We first introduce online clustering based PBS, which balances the training sets based on pseudo-labels obtained from learned representations. We then develop the node centrality based PBS method to better preserve the intrinsic structure of graphs, which highlight the important nodes of the given graph. Besides, we theoretically consolidate our method by proving that the classifier learned by balanced sampling without labels on an imbalanced dataset can converge to the optimal balanced classifier with a linear rate. Extensive experiments on multiple imbalanced graph datasets and imbalance settings verify the effectiveness of our proposed framework, which significantly improves the performance of the recent state-of-the-art GCL methods. Further experimental ablations and analysis show that the ImGCL framework remarkably improves the representations of nodes in tail classes.

STformer: A Noise-Aware Efficient Spatio-Temporal Transformer Architecture for Traffic Forecasting

Traffic forecasting plays an indispensable role in the intelligent transportation system, which makes daily travel more convenient and safer. However, the dynamic evolution of spatio-temporal correlations makes accurate traffic forecasting very difficult. Existing work mainly employs graph neural netwroks (GNNs) and deep time series models (e.g., recurrent neural networks) to capture complex spatio-temporal patterns in the dynamic traffic system. For the spatial patterns, it is difficult for GNNs to extract the global spatial information, i.e., remote sensors information in road networks. Although we can use the self-attention to extract global spatial information as in the previous work, it is also accompanied by huge resource consumption. For the temporal patterns, traffic data have not only easy-to-recognize daily and weekly trends but also difficult-to-recognize short-term noise caused by accidents (e.g., car accidents and thunderstorms). Prior traffic models are difficult to distinguish intricate temporal patterns in time series and thus hard to get accurate temporal dependence. To address above issues, we propose a novel noise-aware efficient spatio-temporal Transformer architecture for accurate traffic forecasting, named STformer. STformer consists of two components, which are the noise-aware temporal self-attention (NATSA) and the graph-based sparse spatial self-attention (GBS3A). NATSA separates the high-frequency component and the low-frequency component from the time series to remove noise and capture stable temporal dependence by the learnable filter and the temporal self-attention, respectively. GBS3A replaces the full query in vanilla self-attention with the graph-based sparse query to decrease the time and memory usage. Experiments on four real-world traffic datasets show that STformer outperforms state-of-the-art baselines with lower computational cost.

CDGNet: A Cross-Time Dynamic Graph-based Deep Learning Model for Traffic Forecasting

Traffic forecasting is important in intelligent transportation systems of webs and beneficial to traffic safety, yet is very challenging because of the complex and dynamic spatio-temporal dependencies in real-world traffic systems. Prior methods use the pre-defined or learnable static graph to extract spatial correlations. However, the static graph-based methods fail to mine the evolution of the traffic network. Researchers subsequently generate the dynamic graph for each time slice to reflect the changes of spatial correlations, but they follow the paradigm of independently modeling spatio-temporal dependencies, ignoring the cross-time spatial influence. In this paper, we propose a novel cross-time dynamic graph-based deep learning model, named CDGNet, for traffic forecasting. The model is able to effectively capture the cross-time spatial dependence between each time slice and its historical time slices by utilizing the cross-time dynamic graph. Meanwhile, we design a gating mechanism to sparse the cross-time dynamic graph, which conforms to the sparse spatial correlations in the real world. Besides, we propose a novel encoder-decoder architecture to incorporate the cross-time dynamic graph-based GCN for multi-step traffic forecasting. Experimental results on three real-world public traffic datasets demonstrate that CDGNet outperforms the state-of-the-art baselines. We additionally provide a qualitative study to analyze the effectiveness of our architecture.

Inductive Matrix Completion Using Graph Autoencoder

Recently, the graph neural network (GNN) has shown great power in matrix completion by formulating a rating matrix as a bipartite graph and then predicting the link between the corresponding user and item nodes. The majority of GNN-based matrix completion methods are based on Graph Autoencoder (GAE), which considers the one-hot index as input, maps a user (or item) index to a learnable embedding, applies a GNN to learn the node-specific representations based on these learnable embeddings and finally aggregates the representations of the target users and its corresponding item nodes to predict missing links. However, without node content (i.e., side information) for training, the user (or item) specific representation can not be learned in the inductive setting, that is, a model trained on one group of users (or items) cannot adapt to new users (or items). To this end, we propose an inductive matrix completion method using GAE (IMC-GAE), which utilizes the GAE to learn both the user-specific (or item-specific) representation for personalized recommendation and local graph patterns for inductive matrix completion. Specifically, we design two informative node features and employ a layer-wise node dropout scheme in GAE to learn local graph patterns which can be generalized to unseen data. The main contribution of our paper is the capability to efficiently learn local graph patterns in GAE, with good scalability and superior expressiveness compared to previous GNN-based matrix completion methods. Furthermore, extensive experiments demonstrate that our model achieves state-of-the-art performance on several matrix completion benchmarks. Our official code is publicly available.

Trade When Opportunity Comes: Price Movement Forecasting via Locality-Aware Attention and Adaptive Refined Labeling

Price movement forecasting aims at predicting the future trends of financial assets based on the current market conditions and other relevant information. Recently, machine learning(ML) methods have become increasingly popular and achieved promising results for price movement forecasting in both academia and industry. Most existing ML solutions formulate the forecasting problem as a classification(to predict the direction) or a regression(to predict the return) problem in the entire set of training data. However, due to the extremely low signal-to-noise ratio and stochastic nature of financial data, good trading opportunities are extremely scarce. As a result, without careful selection of potentially profitable samples, such ML methods are prone to capture the patterns of noises instead of real signals. To address the above issues, we propose a novel framework-LARA(Locality-Aware Attention and Adaptive Refined Labeling), which contains the following three components: 1)Locality-aware attention automatically extracts the potentially profitable samples by attending to their label information in order to construct a more accurate classifier on these selected samples. 2)Adaptive refined labeling further iteratively refines the labels, alleviating the noise of samples. 3)Equipped with metric learning techniques, Locality-aware attention enjoys task-specific distance metrics and distributes attention on potentially profitable samples in a more effective way. To validate our method, we conduct comprehensive experiments on three real-world financial markets: ETFs, the China's A-share stock market, and the cryptocurrency market. LARA achieves superior performance compared with the time-series analysis methods and a set of machine learning based competitors on the Qlib platform. Extensive ablation studies and experiments demonstrate that LARA indeed captures more reliable trading opportunities.

Graph Symbiosis Learning

We introduce a framework for learning from multiple generated graph views, named graph symbiosis learning (GraphSym). In GraphSym, graph neural networks (GNN) developed in multiple generated graph views can adaptively exchange parameters with each other and fuse information stored in linkage structures and node features. Specifically, we propose a novel adaptive exchange method to iteratively substitute redundant channels in the weight matrix of one GNN with informative channels of another GNN in a layer-by-layer manner. GraphSym does not rely on specific methods to generate multiple graph views and GNN architectures. Thus, existing GNNs can be seamlessly integrated into our framework. On 3 semi-supervised node classification datasets, GraphSym outperforms previous single-graph and multiple-graph GNNs without knowledge distillation, and achieves new state-of-the-art results. We also conduct a series of experiments on 15 public benchmarks, 8 popular GNN models, and 3 graph tasks -- node classification, graph classification, and edge prediction -- and show that GraphSym consistently achieves better performance than existing popular GNNs by 1.9\%$\sim$3.9\% on average and their ensembles. Extensive ablation studies and experiments on the few-shot setting also demonstrate the effectiveness of GraphSym.