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Contrastive learning is an effective unsupervised method in graph representation learning. The key component of contrastive learning lies in the construction of positive and negative samples. Previous methods usually utilize the proximity of nodes in the graph as the principle. Recently, the data-augmentation-based contrastive learning method has advanced to show great power in the visual domain, and some works have extended this method from images to graphs. However, unlike the data augmentation on images, the data augmentation on graphs is far less intuitive and it is much harder to provide high-quality contrastive samples, which leaves much space for improvement. In this work, by introducing an adversarial graph view for data augmentation, we propose a simple but effective method,Adversarial Graph Contrastive Learning(ArieL), to extract informative contrastive samples within reasonable constraints. We develop a new technique calledinformation regularizationfor stable training and use subgraph sampling for scalability. We generalize our method from node-level contrastive learning to the graph level by treating each graph instance as a super-node.ArieLconsistently outperforms the current graph contrastive learning methods for both node-level and graph-level classification tasks on real-world datasets. We further demonstrate thatArieLis more robust in the face of adversarial attacks.
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This content will become publicly available on July 26, 2025
Enhancing Peak Assignment in 13C NMR Spectroscopy: A Novel Approach Using Multimodal Alignment
Nuclear magnetic resonance (NMR) spectroscopy plays an essential role in deciphering molecular structure and dynamic behaviors. While AI-enhanced NMR prediction models hold promise, challenges still persist in tasks such as molecular retrieval, iso- mer recognition, and peak assignment. In response, this paper introduces a novel solution, Knowledge-Guided Multi-Level Multimodal Alignment with Instance-Wise Discrimination (K-M3 AID), which establishes correspondences between two heterogeneous modalities: molecular graphs and NMR spectra. K- M3AID employs a dual-coordinated contrastive learning architecture with three key modules: a graph-level alignment module, a node-level alignment module, and a communication channel. Notably, K-M3AID introduces knowledge- guided instance-wise discrimination into contrastive learning within the node-level alignment module. In addition, K-M3 AID demonstrates that skills acquired during node-level alignment have a positive impact on graph-level alignment, acknowledging meta-learning as an inherent property. Empirical validation underscores the effectiveness of K-M3AID in multiple zero- shot tasks.
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- Award ID(s):
- 2314156
- PAR ID:
- 10532250
- Publisher / Repository:
- AI4Science Workshop of 41st International Conference on Machine Learning
- Date Published:
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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