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Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science.
SOTA for Drug Discovery on QM9
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space.
SOTA for Formation Energy on QM9
This paper proposes crystal graph neural networks (CGNNs) that use no bond distances, and introduces a scale-invariant graph coordinator that makes up crystal graphs for the CGNN models to be trained on the dataset based on a theoretical materials database.
SOTA for Formation Energy on OQMD v1.2
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials.
Some of the major challenges involved in developing such models are, (i) limited availability of materials data as compared to other fields, (ii) lack of universal descriptor of materials to predict its various properties.
The possibilities for prediction in a realistic computational screening setting is investigated on a dataset of 5976 ABSe$_3$ selenides with very limited overlap with the OQMD training set.