All in One: Multi-Task Prompting for Graph Neural Networks (Extended Abstract)

This paper is an extended abstract of our original work published in KDD23, where we won the best research paper award (Xiangguo Sun, Hong Cheng, Jia Li, Bo Liu, and Jihong Guan. All in one: Multi-task prompting for graph neural networks. KDD 23) The paper introduces a novel approach to bridging the gap between pre-trained graph models and the diverse tasks they're applied to, inspired by the success of prompt learning in NLP. Recognizing the challenge of aligning pre-trained models with varied graph tasks (node level, edge level, and graph level), which can lead to negative transfer and poor performance, we propose a multi-task prompting method for graphs. This method involves unifying graph and language prompt formats, enabling NLP's prompting strategies to be adapted for graph tasks. By analyzing the task space of graph applications, we reformulate problems to fit graph-level tasks and apply meta-learning to improve prompt initialization for multiple tasks. Experiments show our method's effectiveness in enhancing model performance across different graph tasks. Beyond the original work, in this extended abstract, we further discuss the graph prompt from a bigger picture and provide some of the latest work toward this area.

Molecular Property Prediction Based on Graph Structure Learning

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance. However, current models often ignore relationships between molecules, which could be also helpful for MPP. For this sake, in this paper we propose a graph structure learning (GSL) based MPP approach, called GSL-MPP. Specifically, we first apply graph neural network (GNN) over molecular graphs to extract molecular representations. Then, with molecular fingerprints, we construct a molecular similarity graph (MSG). Following that, we conduct graph structure learning on the MSG (i.e., molecule-level graph structure learning) to get the final molecular embeddings, which are the results of fusing both GNN encoded molecular representations and the relationships among molecules, i.e., combining both intra-molecule and inter-molecule information. Finally, we use these molecular embeddings to perform MPP. Extensive experiments on seven various benchmark datasets show that our method could achieve state-of-the-art performance in most cases, especially on classification tasks. Further visualization studies also demonstrate the good molecular representations of our method.

scRNA-seq Data Clustering by Cluster-aware Iterative Contrastive Learning

Single-cell RNA sequencing (scRNA-seq) enables researchers to analyze gene expression at single-cell level. One important task in scRNA-seq data analysis is unsupervised clustering, which helps identify distinct cell types, laying down the foundation for other downstream analysis tasks. In this paper, we propose a novel method called Cluster-aware Iterative Contrastive Learning (CICL in short) for scRNA-seq data clustering, which utilizes an iterative representation learning and clustering framework to progressively learn the clustering structure of scRNA-seq data with a cluster-aware contrastive loss. CICL consists of a Transformer encoder, a clustering head, a projection head and a contrastive loss module. First, CICL extracts the feature vectors of the original and augmented data by the Transformer encoder. Then, it computes the clustering centroids by K-means and employs the student t-distribution to assign pseudo-labels to all cells in the clustering head. The projection-head uses a Multi-Layer Perceptron (MLP) to obtain projections of the augmented data. At last, both pseudo-labels and projections are used in the contrastive loss to guide the model training. Such a process goes iteratively so that the clustering result becomes better and better. Extensive experiments on 25 real world scRNA-seq datasets show that CICL outperforms the SOTA methods. Concretely, CICL surpasses the existing methods by from 14% to 280%, and from 5% to 133% on average in terms of performance metrics ARI and NMI respectively.

A Lightweight Video Anomaly Detection Model with Weak Supervision and Adaptive Instance Selection

Video anomaly detection is to determine whether there are any abnormal events, behaviors or objects in a given video, which enables effective and intelligent public safety management. As video anomaly labeling is both time-consuming and expensive, most existing works employ unsupervised or weakly supervised learning methods. This paper focuses on weakly supervised video anomaly detection, in which the training videos are labeled whether or not they contain any anomalies, but there is no information about which frames the anomalies are located. However, the uncertainty of weakly labeled data and the large model size prevent existing methods from wide deployment in real scenarios, especially the resource-limit situations such as edge-computing. In this paper, we develop a lightweight video anomaly detection model. On the one hand, we propose an adaptive instance selection strategy, which is based on the model's current status to select confident instances, thereby mitigating the uncertainty of weakly labeled data and subsequently promoting the model's performance. On the other hand, we design a lightweight multi-level temporal correlation attention module and an hourglass-shaped fully connected layer to construct the model, which can reduce the model parameters to only 0.56\% of the existing methods (e.g. RTFM). Our extensive experiments on two public datasets UCF-Crime and ShanghaiTech show that our model can achieve comparable or even superior AUC score compared to the state-of-the-art methods, with a significantly reduced number of model parameters.

Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest diffusion-based models. However, most existing models pursue only the basic properties like validity and uniqueness of the generated molecules, a few go further to explicitly optimize one single important molecular property (e.g. QED or PlogP), which makes most generated molecules little usefulness in practice. In this paper, we present a novel approach to generating molecules with desirable properties, which expands the diffusion model framework with multiple innovative designs. The novelty is two-fold. On the one hand, considering that the structures of molecules are complex and diverse, and molecular properties are usually determined by some substructures (e.g. pharmacophores), we propose to perform diffusion on two structural levels: molecules and molecular fragments respectively, with which a mixed Gaussian distribution is obtained for the reverse diffusion process. To get desirable molecular fragments, we develop a novel electronic effect based fragmentation method. On the other hand, we introduce two ways to explicitly optimize multiple molecular properties under the diffusion model framework. First, as potential drug molecules must be chemically valid, we optimize molecular validity by an energy-guidance function. Second, since potential drug molecules should be desirable in various properties, we employ a multi-objective mechanism to optimize multiple molecular properties simultaneously. Extensive experiments with two benchmark datasets QM9 and ZINC250k show that the molecules generated by our proposed method have better validity, uniqueness, novelty, Fr\'echet ChemNet Distance (FCD), QED, and PlogP than those generated by current SOTA models.

Meta-ZSDETR: Zero-shot DETR with Meta-learning

Zero-shot object detection aims to localize and recognize objects of unseen classes. Most of existing works face two problems: the low recall of RPN in unseen classes and the confusion of unseen classes with background. In this paper, we present the first method that combines DETR and meta-learning to perform zero-shot object detection, named Meta-ZSDETR, where model training is formalized as an individual episode based meta-learning task. Different from Faster R-CNN based methods that firstly generate class-agnostic proposals, and then classify them with visual-semantic alignment module, Meta-ZSDETR directly predict class-specific boxes with class-specific queries and further filter them with the predicted accuracy from classification head. The model is optimized with meta-contrastive learning, which contains a regression head to generate the coordinates of class-specific boxes, a classification head to predict the accuracy of generated boxes, and a contrastive head that utilizes the proposed contrastive-reconstruction loss to further separate different classes in visual space. We conduct extensive experiments on two benchmark datasets MS COCO and PASCAL VOC. Experimental results show that our method outperforms the existing ZSD methods by a large margin.

Spatial-Temporal Data Mining for Ocean Science: Data, Methodologies, and Opportunities

With the rapid amassing of spatial-temporal (ST) ocean data, many spatial-temporal data mining (STDM) studies have been conducted to address various oceanic issues, including climate forecasting and disaster warning. Compared with typical ST data (e.g., traffic data), ST ocean data is more complicated but with unique characteristics, e.g., diverse regionality and high sparsity. These characteristics make it difficult to design and train STDM models on ST ocean data. To the best of our knowledge, a comprehensive survey of existing studies remains missing in the literature, which hinders not only computer scientists from identifying the research issues in ocean data mining but also ocean scientists to apply advanced STDM techniques. In this paper, we provide a comprehensive survey of existing STDM studies for ocean science. Concretely, we first review the widely-used ST ocean datasets and highlight their unique characteristics. Then, typical ST ocean data quality enhancement techniques are explored. Next, we classify existing STDM studies in ocean science into four types of tasks, i.e., prediction, event detection, pattern mining, and anomaly detection, and elaborate on the techniques for these tasks. Finally, promising research opportunities are discussed. This survey can help scientists from both computer science and ocean science better understand the fundamental concepts, key techniques, and open challenges of STDM for ocean science.

HiREN: Towards Higher Supervision Quality for Better Scene Text Image Super-Resolution

Scene text image super-resolution (STISR) is an important pre-processing technique for text recognition from low-resolution scene images. Nowadays, various methods have been proposed to extract text-specific information from high-resolution (HR) images to supervise STISR model training. However, due to uncontrollable factors (e.g. shooting equipment, focus, and environment) in manually photographing HR images, the quality of HR images cannot be guaranteed, which unavoidably impacts STISR performance. Observing the quality issue of HR images, in this paper we propose a novel idea to boost STISR by first enhancing the quality of HR images and then using the enhanced HR images as supervision to do STISR. Concretely, we develop a new STISR framework, called High-Resolution ENhancement (HiREN) that consists of two branches and a quality estimation module. The first branch is developed to recover the low-resolution (LR) images, and the other is an HR quality enhancement branch aiming at generating high-quality (HQ) text images based on the HR images to provide more accurate supervision to the LR images. As the degradation from HQ to HR may be diverse, and there is no pixel-level supervision for HQ image generation, we design a kernel-guided enhancement network to handle various degradation, and exploit the feedback from a recognizer and text-level annotations as weak supervision signal to train the HR enhancement branch. Then, a quality estimation module is employed to evaluate the qualities of HQ images, which are used to suppress the erroneous supervision information by weighting the loss of each image. Extensive experiments on TextZoom show that HiREN can work well with most existing STISR methods and significantly boost their performances.

Flexible Differentially Private Vertical Federated Learning with Adaptive Feature Embeddings

The emergence of vertical federated learning (VFL) has stimulated concerns about the imperfection in privacy protection, as shared feature embeddings may reveal sensitive information under privacy attacks. This paper studies the delicate equilibrium between data privacy and task utility goals of VFL under differential privacy (DP). To address the generality issue of prior arts, this paper advocates a flexible and generic approach that decouples the two goals and addresses them successively. Specifically, we initially derive a rigorous privacy guarantee by applying norm clipping on shared feature embeddings, which is applicable across various datasets and models. Subsequently, we demonstrate that task utility can be optimized via adaptive adjustments on the scale and distribution of feature embeddings in an accuracy-appreciative way, without compromising established DP mechanisms. We concretize our observation into the proposed VFL-AFE framework, which exhibits effectiveness against privacy attacks and the capacity to retain favorable task utility, as substantiated by extensive experiments.