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arXiv · 2304.07558

Icospherical Chemical Objects (ICOs) allow for chemical data augmentation and maintain rotational, translation and permutation invariance

Ella Gale
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Abstract

Dataset augmentation is a common way to deal with small datasets; Chemistry datasets are often small. Spherical convolutional neural networks (SphNNs) and Icosahedral neural networks (IcoNNs) are a type of geometric machine learning algorithm that maintains rotational symmetry. Molecular structure has rotational invariance and is inherently 3-D, and thus we need 3-D encoding methods to input molecular structure into machine learning. In this paper I present Icospherical Chemical Objects (ICOs) that enable the encoding of 3-D data in a rotationally invariant way which works with spherical or icosahedral neural networks and allows for dataset augmentation. I demonstrate the ICO featurisation method on the following tasks: predicting general molecular properties, predicting solubility of drug like molecules and the protein binding problem and find that ICO and SphNNs perform well on all problems.

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Ella Gale. 2023-04-15. Icospherical Chemical Objects (ICOs) allow for chemical data augmentation and maintain rotational, translation and permutation invariance. https://arxiv.org/abs/2304.07558

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