MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often scarce and expensive to obtain, it is a great challenge for GNNs to generalize in the extensive molecular space. Recently, the training paradigm of "pre-train, fine-tune" has been leveraged to improve the generalization capabilities of GNNs. It uses self-supervised information to pre-train the GNN, and then performs fine-tuning to optimize the downstream task with just a few labels. However, pre-training does not always yield statistically significant improvement, especially for self-supervised learning with random structural masking. In fact, the molecular structure is characterized by motif subgraphs, which are frequently occurring and influence molecular properties. To leverage the task-related motifs, we propose a novel paradigm of "pre-train, prompt, fine-tune" for molecular representation learning, named molecule continuous prompt tuning (MolCPT). MolCPT defines a motif prompting function that uses the pre-trained model to project the standalone input into an expressive prompt. The prompt effectively augments the molecular graph with meaningful motifs in the continuous representation space; this provides more structural patterns to aid the downstream classifier in identifying molecular properties. Extensive experiments on several benchmark datasets show that MolCPT efficiently generalizes pre-trained GNNs for molecular property prediction, with or without a few fine-tuning steps

Marginal Nodes Matter: Towards Structure Fairness in Graphs

In social network, a person located at the periphery region (marginal node) is likely to be treated unfairly when compared with the persons at the center. While existing fairness works on graphs mainly focus on protecting sensitive attributes (e.g., age and gender), the fairness incurred by the graph structure should also be given attention. On the other hand, the information aggregation mechanism of graph neural networks amplifies such structure unfairness, as marginal nodes are often far away from other nodes. In this paper, we focus on novel fairness incurred by the graph structure on graph neural networks, named \emph{structure fairness}. Specifically, we first analyzed multiple graphs and observed that marginal nodes in graphs have a worse performance of downstream tasks than others in graph neural networks. Motivated by the observation, we propose \textbf{S}tructural \textbf{Fair} \textbf{G}raph \textbf{N}eural \textbf{N}etwork (SFairGNN), which combines neighborhood expansion based structure debiasing with hop-aware attentive information aggregation to achieve structure fairness. Our experiments show \SFairGNN can significantly improve structure fairness while maintaining overall performance in the downstream tasks.Comment: SIGKDD Explorations (To Appear

TinyKG: Memory-Efficient Training Framework for Knowledge Graph Neural Recommender Systems

There has been an explosion of interest in designing various Knowledge Graph Neural Networks (KGNNs), which achieve state-of-the-art performance and provide great explainability for recommendation. The promising performance is mainly resulting from their capability of capturing high-order proximity messages over the knowledge graphs. However, training KGNNs at scale is challenging due to the high memory usage. In the forward pass, the automatic differentiation engines (\textsl{e.g.}, TensorFlow/PyTorch) generally need to cache all intermediate activation maps in order to compute gradients in the backward pass, which leads to a large GPU memory footprint. Existing work solves this problem by utilizing multi-GPU distributed frameworks. Nonetheless, this poses a practical challenge when seeking to deploy KGNNs in memory-constrained environments, especially for industry-scale graphs. Here we present TinyKG, a memory-efficient GPU-based training framework for KGNNs for the tasks of recommendation. Specifically, TinyKG uses exact activations in the forward pass while storing a quantized version of activations in the GPU buffers. During the backward pass, these low-precision activations are dequantized back to full-precision tensors, in order to compute gradients. To reduce the quantization errors, TinyKG applies a simple yet effective quantization algorithm to compress the activations, which ensures unbiasedness with low variance. As such, the training memory footprint of KGNNs is largely reduced with negligible accuracy loss. To evaluate the performance of our TinyKG, we conduct comprehensive experiments on real-world datasets. We found that our TinyKG with INT2 quantization aggressively reduces the memory footprint of activation maps with $7 \times$, only with $2\%$ loss in accuracy, allowing us to deploy KGNNs on memory-constrained devices

Hessian-aware Quantized Node Embeddings for Recommendation

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in recommender systems. Nevertheless, the process of searching and ranking from a large item corpus usually requires high latency, which limits the widespread deployment of GNNs in industry-scale applications. To address this issue, many methods compress user/item representations into the binary embedding space to reduce space requirements and accelerate inference. Also, they use the Straight-through Estimator (STE) to prevent vanishing gradients during back-propagation. However, the STE often causes the gradient mismatch problem, leading to sub-optimal results. In this work, we present the Hessian-aware Quantized GNN (HQ-GNN) as an effective solution for discrete representations of users/items that enable fast retrieval. HQ-GNN is composed of two components: a GNN encoder for learning continuous node embeddings and a quantized module for compressing full-precision embeddings into low-bit ones. Consequently, HQ-GNN benefits from both lower memory requirements and faster inference speeds compared to vanilla GNNs. To address the gradient mismatch problem in STE, we further consider the quantized errors and its second-order derivatives for better stability. The experimental results on several large-scale datasets show that HQ-GNN achieves a good balance between latency and performance