Xiao Huang

Xin Zhang, Qiaoyu Tan, Xiao Huang et al.

Graph contrastive learning (GCL) has emerged as an effective tool for learning unsupervised representations of graphs. The key idea is to maximize the agreement between two augmented views of each graph via data augmentation. Existing GCL models mainly focus on applying \textit{identical augmentation strategies} for all graphs within a given scenario. However, real-world graphs are often not monomorphic but abstractions of diverse natures. Even within the same scenario (e.g., macromolecules and online communities), different graphs might need diverse augmentations to perform effective GCL. Thus, blindly augmenting all graphs without considering their individual characteristics may undermine the performance of GCL arts.To deal with this, we propose the first principled framework, termed as \textit{G}raph contrastive learning with \textit{P}ersonalized \textit{A}ugmentation (GPA), to advance conventional GCL by allowing each graph to choose its own suitable augmentation operations.In essence, GPA infers tailored augmentation strategies for each graph based on its topology and node attributes via a learnable augmentation selector, which is a plug-and-play module and can be effectively trained with downstream GCL models end-to-end. Extensive experiments across 11 benchmark graphs from different types and domains demonstrate the superiority of GPA against state-of-the-art competitors.Moreover, by visualizing the learned augmentation distributions across different types of datasets, we show that GPA can effectively identify the most suitable augmentations for each graph based on its characteristics.

Cameron Diao, Kaixiong Zhou, Zirui Liu et al.

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.

Shuxin Li, Chang Yang, Youzhi Zhang et al.

Nash equilibrium (NE) is a widely adopted solution concept in game theory due to its stability property. However, we observe that the NE strategy might not always yield the best results, especially against opponents who do not adhere to NE strategies. Based on this observation, we pose a new game-solving question: Can we learn a model that can exploit any, even NE, opponent to maximize their own utility? In this work, we make the first attempt to investigate this problem through in-context learning. Specifically, we introduce a novel method, In-Context Exploiter (ICE), to train a single model that can act as any player in the game and adaptively exploit opponents entirely by in-context learning. Our ICE algorithm involves generating diverse opponent strategies, collecting interactive history training data by a reinforcement learning algorithm, and training a transformer-based agent within a well-designed curriculum learning framework. Finally, comprehensive experimental results validate the effectiveness of our ICE algorithm, showcasing its in-context learning ability to exploit any unknown opponent, thereby positively answering our initial game-solving question.