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arXiv · 2407.14968

Technical report: Improving the properties of molecules generated by LIMO

Vineet Thumuluri·Peter Eckmann·Michael K. Gilson·Rose Yu
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Abstract

This technical report investigates variants of the Latent Inceptionism on Molecules (LIMO) framework to improve the properties of generated molecules. We conduct ablative studies of molecular representation, decoder model, and surrogate model training scheme. The experiments suggest that an autogressive Transformer decoder with GroupSELFIES achieves the best average properties for the random generation task.

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Vineet Thumuluri, Peter Eckmann, Michael K. Gilson, Rose Yu. 2024-07-20. Technical report: Improving the properties of molecules generated by LIMO. https://arxiv.org/abs/2407.14968

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