Pre-training Graph Neural Networks on 2D and 3D Molecular Structures by using Multi-View Conditional Information Bottleneck

arXiv — cs.LGTuesday, November 25, 2025 at 5:00:00 AM
  • A new framework called Multi-View Conditional Information Bottleneck (MVCIB) has been proposed for pre-training graph neural networks on 2D and 3D molecular structures. This approach aims to address challenges in multi-view molecular learning, specifically in discovering shared information and aligning important substructures like functional groups.
  • The MVCIB framework is significant as it enhances the ability of graph neural networks to learn from diverse molecular representations, potentially improving their performance in various applications, including drug discovery and materials science.
  • This development reflects a growing trend in artificial intelligence where researchers are increasingly focused on optimizing neural networks for complex data types, such as molecular structures, while also addressing issues like data scarcity and the need for effective representation learning.
— via World Pulse Now AI Editorial System

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