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03/11/2023
Prefix-tree Decoding for Predicting Mass Spectra from Molecules
Computational predictions of mass spectra from molecules have enabled th...
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01/28/2022
Local Latent Space Bayesian Optimization over Structured Inputs
Bayesian optimization over the latent spaces of deep autoencoder models ...
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12/21/2020
Barking up the right tree: an approach to search over molecule synthesis DAGs
When designing new molecules with particular properties, it is not only ...
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06/12/2019
A Model to Search for Synthesizable Molecules
Deep generative models are able to suggest new organic molecules by gene...
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05/23/2018
Predicting Electron Paths
Chemical reactions can be described as the stepwise redistribution of el...
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07/08/2017
