Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small Models

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the pre-training framework have achieved impressive results. However, these methods heavily rely on biochemical experts, and retrieving and summarizing vast amounts of domain knowledge literature is both time-consuming and expensive. Large Language Models (LLMs) have demonstrated remarkable performance in understanding and efficiently providing general knowledge. Nevertheless, they occasionally exhibit hallucinations and lack precision in generating domain-specific knowledge. Conversely, Domain-specific Small Models (DSMs) possess rich domain knowledge and can accurately calculate molecular domain-related metrics. However, due to their limited model size and singular functionality, they lack the breadth of knowledge necessary for comprehensive representation learning. To leverage the advantages of both approaches in molecular property prediction, we propose a novel Molecular Graph representation learning framework that integrates Large language models and Domain-specific small models (MolGraph-LarDo). Technically, we design a two-stage prompt strategy where DSMs are introduced to calibrate the knowledge provided by LLMs, enhancing the accuracy of domain-specific information and thus enabling LLMs to generate more precise textual descriptions for molecular samples. Subsequently, we employ a multi-modal alignment method to coordinate various modalities, including molecular graphs and their corresponding descriptive texts, to guide the pre-training of molecular representations. Extensive experiments demonstrate the effectiveness of the proposed method.

Towards High-resolution 3D Anomaly Detection via Group-Level Feature Contrastive Learning

High-resolution point clouds~(HRPCD) anomaly detection~(AD) plays a critical role in precision machining and high-end equipment manufacturing. Despite considerable 3D-AD methods that have been proposed recently, they still cannot meet the requirements of the HRPCD-AD task. There are several challenges: i) It is difficult to directly capture HRPCD information due to large amounts of points at the sample level; ii) The advanced transformer-based methods usually obtain anisotropic features, leading to degradation of the representation; iii) The proportion of abnormal areas is very small, which makes it difficult to characterize. To address these challenges, we propose a novel group-level feature-based network, called Group3AD, which has a significantly efficient representation ability. First, we design an Intercluster Uniformity Network~(IUN) to present the mapping of different groups in the feature space as several clusters, and obtain a more uniform distribution between clusters representing different parts of the point clouds in the feature space. Then, an Intracluster Alignment Network~(IAN) is designed to encourage groups within the cluster to be distributed tightly in the feature space. In addition, we propose an Adaptive Group-Center Selection~(AGCS) based on geometric information to improve the pixel density of potential anomalous regions during inference. The experimental results verify the effectiveness of our proposed Group3AD, which surpasses Reg3D-AD by the margin of 5\% in terms of object-level AUROC on Real3D-AD. We provide the code and supplementary information on our website: https://github.com/M-3LAB/Group3AD.

Label Informed Contrastive Pretraining for Node Importance Estimation on Knowledge Graphs

Node Importance Estimation (NIE) is a task of inferring importance scores of the nodes in a graph. Due to the availability of richer data and knowledge, recent research interests of NIE have been dedicating to knowledge graphs for predicting future or missing node importance scores. Existing state-of-the-art NIE methods train the model by available labels, and they consider every interested node equally before training. However, the nodes with higher importance often require or receive more attention in real-world scenarios, e.g., people may care more about the movies or webpages with higher importance. To this end, we introduce Label Informed ContrAstive Pretraining (LICAP) to the NIE problem for being better aware of the nodes with high importance scores. Specifically, LICAP is a novel type of contrastive learning framework that aims to fully utilize the continuous labels to generate contrastive samples for pretraining embeddings. Considering the NIE problem, LICAP adopts a novel sampling strategy called top nodes preferred hierarchical sampling to first group all interested nodes into a top bin and a non-top bin based on node importance scores, and then divide the nodes within top bin into several finer bins also based on the scores. The contrastive samples are generated from those bins, and are then used to pretrain node embeddings of knowledge graphs via a newly proposed Predicate-aware Graph Attention Networks (PreGAT), so as to better separate the top nodes from non-top nodes, and distinguish the top nodes within top bin by keeping the relative order among finer bins. Extensive experiments demonstrate that the LICAP pretrained embeddings can further boost the performance of existing NIE methods and achieve the new state-of-the-art performance regarding both regression and ranking metrics. The source code for reproducibility is available at https://github.com/zhangtia16/LICAP

Fossil Image Identification using Deep Learning Ensembles of Data Augmented Multiviews

Identification of fossil species is crucial to evolutionary studies. Recent advances from deep learning have shown promising prospects in fossil image identification. However, the quantity and quality of labeled fossil images are often limited due to fossil preservation, conditioned sampling, and expensive and inconsistent label annotation by domain experts, which pose great challenges to the training of deep learning based image classification models. To address these challenges, we follow the idea of the wisdom of crowds and propose a novel multiview ensemble framework, which collects multiple views of each fossil specimen image reflecting its different characteristics to train multiple base deep learning models and then makes final decisions via soft voting. We further develop OGS method that integrates original, gray, and skeleton views under this framework to demonstrate the effectiveness. Experimental results on the fusulinid fossil dataset over five deep learning based milestone models show that OGS using three base models consistently outperforms the baseline using a single base model, and the ablation study verifies the usefulness of each selected view. Besides, OGS obtains the superior or comparable performance compared to the method under well-known bagging framework. Moreover, as the available training data decreases, the proposed framework achieves more performance gains compared to the baseline. Furthermore, a consistency test with two human experts shows that OGS obtains the highest agreement with both the labels of dataset and the two experts. Notably, this methodology is designed for general fossil identification and it is expected to see applications on other fossil datasets. The results suggest the potential application when the quantity and quality of labeled data are particularly restricted, e.g., to identify rare fossil images.

A Survey of Trustworthy Graph Learning: Reliability, Explainability, and Privacy Protection

Deep graph learning has achieved remarkable progresses in both business and scientific areas ranging from finance and e-commerce, to drug and advanced material discovery. Despite these progresses, how to ensure various deep graph learning algorithms behave in a socially responsible manner and meet regulatory compliance requirements becomes an emerging problem, especially in risk-sensitive domains. Trustworthy graph learning (TwGL) aims to solve the above problems from a technical viewpoint. In contrast to conventional graph learning research which mainly cares about model performance, TwGL considers various reliability and safety aspects of the graph learning framework including but not limited to robustness, explainability, and privacy. In this survey, we provide a comprehensive review of recent leading approaches in the TwGL field from three dimensions, namely, reliability, explainability, and privacy protection. We give a general categorization for existing work and review typical work for each category. To give further insights for TwGL research, we provide a unified view to inspect previous works and build the connection between them. We also point out some important open problems remaining to be solved in the future developments of TwGL.

Recent Advances in Reliable Deep Graph Learning: Adversarial Attack, Inherent Noise, and Distribution Shift

Deep graph learning (DGL) has achieved remarkable progress in both business and scientific areas ranging from finance and e-commerce to drug and advanced material discovery. Despite the progress, applying DGL to real-world applications faces a series of reliability threats including adversarial attacks, inherent noise, and distribution shift. This survey aims to provide a comprehensive review of recent advances for improving the reliability of DGL algorithms against the above threats. In contrast to prior related surveys which mainly focus on adversarial attacks and defense, our survey covers more reliability-related aspects of DGL, i.e., inherent noise and distribution shift. Additionally, we discuss the relationships among above aspects and highlight some important issues to be explored in future research.

Robust Dynamic Network Embedding via Ensembles

Dynamic Network Embedding (DNE) has recently attracted considerable attention due to the advantage of network embedding in various applications and the dynamic nature of many real-world networks. For dynamic networks, the degree of changes, i.e., defined as the averaged number of changed edges between consecutive snapshots spanning a dynamic network, could be very different in real-world scenarios. Although quite a few DNE methods have been proposed, it still remains unclear that whether and to what extent the existing DNE methods are robust to the degree of changes, which is however an important factor in both academic research and industrial applications. In this work, we investigate the robustness issue of DNE methods w.r.t. the degree of changes for the first time and accordingly, propose a robust DNE method. Specifically, the proposed method follows the notion of ensembles where the base learner adopts an incremental Skip-Gram neural embedding approach. To further boost the performance, a novel strategy is proposed to enhance the diversity among base learners at each timestep by capturing different levels of local-global topology. Extensive experiments demonstrate the benefits of special designs in the proposed method, and the superior performance of the proposed method compared to state-of-the-art methods. The comparative study also reveals the robustness issue of some DNE methods. The source code is available at https://github.com/houchengbin/SG-EDNE

GloDyNE: Global Topology Preserving Dynamic Network Embedding

Learning low-dimensional topological representation of a network in dynamic environments is attracting much attention due to the time-evolving nature of many real-world networks. The main and common objective of Dynamic Network Embedding (DNE) is to efficiently update node embeddings while preserving network topology at each time step. The idea of most existing DNE methods is to capture the topological changes at or around the most affected nodes (instead of all nodes) and accordingly update node embeddings. Unfortunately, this kind of approximation, although can improve efficiency, cannot effectively preserve the global topology of a dynamic network at each time step, due to not considering the inactive sub-networks that receive accumulated topological changes propagated via the high-order proximity. To tackle this challenge, we propose a novel node selecting strategy to diversely select the representative nodes over a network, which is coordinated with a new incremental learning paradigm of Skip-Gram based embedding approach. The extensive experiments show GloDyNE, with a small fraction of nodes being selected, can already achieve the superior or comparable performance w.r.t. the state-of-the-art DNE methods in three typical downstream tasks. Particularly, GloDyNE significantly outperforms other methods in the graph reconstruction task, which demonstrates its ability of global topology preservation. The source code is available at https://github.com/houchengbin/GloDyNE

DynWalks: Global Topology and Recent Changes Awareness Dynamic Network Embedding

Learning topological representation of a network in dynamic environments has recently attracted considerable attention due to the time-evolving nature of many real-world networks i.e. nodes/links might be added/removed as time goes on. Dynamic network embedding aims to learn low dimensional embeddings for unseen and seen nodes by using any currently available snapshots of a dynamic network. For seen nodes, the existing methods either treat them equally important or focus on the $k$ most affected nodes at each time step. However, the former solution is time-consuming, and the later solution that relies on incoming changes may lose the global topology---an important feature for downstream tasks. To address these challenges, we propose a dynamic network embedding method called DynWalks, which includes two key components: 1) An online network embedding framework that can dynamically and efficiently learn embeddings based on the selected nodes; 2) A novel online node selecting scheme that offers the flexible choices to balance global topology and recent changes, as well as to fulfill the real-time constraint if needed. The empirical studies on six real-world dynamic networks under three different slicing ways show that DynWalks significantly outperforms the state-of-the-art methods in graph reconstruction tasks, and obtains comparable results in link prediction tasks. Furthermore, the wall-clock time and complexity analysis demonstrate its excellent time and space efficiency. The source code of DynWalks is available at https://github.com/houchengbin/DynWalks

Learning Topological Representation for Networks via Hierarchical Sampling

The topological information is essential for studying the relationship between nodes in a network. Recently, Network Representation Learning (NRL), which projects a network into a low-dimensional vector space, has been shown their advantages in analyzing large-scale networks. However, most existing NRL methods are designed to preserve the local topology of a network, they fail to capture the global topology. To tackle this issue, we propose a new NRL framework, named HSRL, to help existing NRL methods capture both the local and global topological information of a network. Specifically, HSRL recursively compresses an input network into a series of smaller networks using a community-awareness compressing strategy. Then, an existing NRL method is used to learn node embeddings for each compressed network. Finally, the node embeddings of the input network are obtained by concatenating the node embeddings from all compressed networks. Empirical studies for link prediction on five real-world datasets demonstrate the advantages of HSRL over state-of-the-art methods.