Geometry-enhanced molecular representation learning for property prediction

نویسندگان

چکیده

Abstract Effective molecular representation learning is of great importance to facilitate property prediction. Recent advances for have shown promise in applying graph neural networks model molecules. Moreover, a few recent studies design self-supervised methods address insufficient labelled molecules; however, these frameworks treat the molecules as topological graphs without fully utilizing geometry information. The geometry, also known three-dimensional spatial structure molecule, critical determining properties. To this end, we propose novel geometry-enhanced method (GEM). proposed GEM has specially designed geometry-based network architecture well several dedicated geometry-level strategies learn knowledge. We compare with various state-of-the-art baselines on different benchmarks and show that it can considerably outperform them all, demonstrating superiority method.

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ژورنال

عنوان ژورنال: Nature Machine Intelligence

سال: 2022

ISSN: ['2522-5839']

DOI: https://doi.org/10.1038/s42256-021-00438-4