Leveraging Classical Algorithms for Graph Neural Networks

arXiv — cs.LGMonday, October 27, 2025 at 4:00:00 AM
A recent study explores the potential of enhancing Graph Neural Networks (GNNs) by pretraining them on classical algorithms. This approach aims to improve their performance in predicting molecular properties, specifically in tasks related to HIV inhibition and clinical toxicity. The findings could bridge the gap between the reliability of classical methods and the flexibility of neural networks, making significant strides in fields like drug discovery and molecular analysis.
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