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Question about constraint optimization #29

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Lung-Yi opened this issue Nov 4, 2021 · 0 comments
Open

Question about constraint optimization #29

Lung-Yi opened this issue Nov 4, 2021 · 0 comments

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@Lung-Yi
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Lung-Yi commented Nov 4, 2021

Is there a way to use constraint optimization to find novel molecules with higher desired property?
I read the paper about your previous work (Junction Tree Variational Autoencoder) and wonder if it is feasible to jointly train HeirG2G with a property predictor and use gradient ascent to find novel similar molecules.
Thanks!
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