Message Passing Networks for Molecules with Tetrahedral Chirality

• URL: http://arxiv.org/abs/2012.00094v2
• Date: Fri, 4 Dec 2020 15:43:10 GMT
• Title: Message Passing Networks for Molecules with Tetrahedral Chirality
• Authors: Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green, Connor W. Coley
• Abstract summary: We develop two custom aggregation functions for message passing neural networks to learn properties of molecules with tetrahedral chirality. Results show modest improvements over a baseline sum aggregator, highlighting opportunities for further architecture development.
• Score: 8.391459650489123
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic. However, modern neural architectures designed for learning structure-property relationships from molecular structures treat molecules as graph-structured data and therefore are invariant to stereochemistry. Here, we develop two custom aggregation functions for message passing neural networks to learn properties of molecules with tetrahedral chirality, one common form of stereochemistry. We evaluate performance on synthetic data as well as a newly-proposed protein-ligand docking dataset with relevance to drug discovery. Results show modest improvements over a baseline sum aggregator, highlighting opportunities for further architecture development.

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