论文标题
COMENET:迈向3D分子图的完整有效消息传递
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs
论文作者
论文摘要
许多现实世界数据可以建模为3D图,但是完全有效地包含3D信息的学习表示是具有挑战性的。现有方法要么使用部分3D信息,要么遭受过多的计算成本。为了完全有效地合并3D信息,我们提出了一个新的消息传递方案,该方案在1-HOP社区内运行。我们的方法通过实现全球和本地完整性来确保有关3D图的3D信息的完整性。值得注意的是,我们提出了重要的旋转角度来实现全球完整性。此外,我们证明我们的方法比先前的方法快的阶数阶。我们为我们的方法提供了严格的完整性证明和时间复杂性的分析。由于分子本质上是量子系统,我们通过梳理量子启发的基础函数和提出的消息传递方案来构建\下划线{com} plete {com} plete {com} plete {com} plete {com} plete {e}。实验结果证明了COMENET的能力和效率,尤其是在数量和大小的真实数据集上。我们的代码作为DIG库的一部分公开可用(\ url {https://github.com/divelab/dig})。
Many real-world data can be modeled as 3D graphs, but learning representations that incorporates 3D information completely and efficiently is challenging. Existing methods either use partial 3D information, or suffer from excessive computational cost. To incorporate 3D information completely and efficiently, we propose a novel message passing scheme that operates within 1-hop neighborhood. Our method guarantees full completeness of 3D information on 3D graphs by achieving global and local completeness. Notably, we propose the important rotation angles to fulfill global completeness. Additionally, we show that our method is orders of magnitude faster than prior methods. We provide rigorous proof of completeness and analysis of time complexity for our methods. As molecules are in essence quantum systems, we build the \underline{com}plete and \underline{e}fficient graph neural network (ComENet) by combing quantum inspired basis functions and the proposed message passing scheme. Experimental results demonstrate the capability and efficiency of ComENet, especially on real-world datasets that are large in both numbers and sizes of graphs. Our code is publicly available as part of the DIG library (\url{https://github.com/divelab/DIG}).