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Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
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Molecular properties that influence the oral bioavailability of drug candidates
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Molecular de-novo design through deep reinforcement learning
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Molecular generative model based on conditional variational autoencoder for de novo molecular design
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Mol-cyclegan: a generative model for molecular optimization
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Graphaf: a flow-based autoregressive model for molecular graph generation
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Smiles-based deep generative scaffold decorator for de-novo drug design
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