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arXiv 2008.08461cs.LGphysics.chem-phphysics.comp-phstat.ML

Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties

Freie Universität Berlin(柏林自由大学);Lawrence Berkeley National Laboratory(劳伦斯伯克利国家实验室);EPFL(洛桑联邦理工学院);Rice University(莱斯大学)

Benjamin Kurt Miller, Mario Geiger, Tess E. Smidt, Frank Noé

英文摘要:

Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on distances between points, or also on angular features, making them rotationally invariant, or equivariant, respectively. This paper studies the practical value of including angular dependencies for molecular property prediction directly via an ablation study with \texttt{e3nn} and the QM9 data set. We find that, for fixed network depth and parameter count, adding angular features decreased test error by an average of 23%. Meanwhile, increasing network depth decreased test error by only 4% on average, implying that rotationally equivariant layers are comparatively parameter efficient. We present an explanation of the accuracy improvement on the dipole moment, the target which benefited most from the introduction of angular features.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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