maxhodak/keras-molecules
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Autoencoder network for learning a continuous representation of molecular structures.
3 mentions on Hacker News by 2 people: 1 story, 2 comments · first 2016-10-24 · latest 2024-07-01
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…paper with the VAE for SMILES https://arxiv.org/abs/1610.02415 which we ended up implementing here: https://github.com/maxhodak/keras-molecules SELFIES is just a pip install away; I think the team learned from their previous papers to be…
comment by dekhn · 2024-07-01 · in Computational Life: How self-replicating programs emerge from simple interaction -
…project a year or so ago to reimplement one of Aspuru-Guzik's papers, a variational autoencoder, ( https://github.com/maxhodak/keras-molecules ) and when I did that I compared to char-RNN and the VAE did get much more interesting results.…
comment by frisco · 2018-01-05 · in AI in drug discovery is overhyped: examples from AstraZeneca, Harvard, Stanford