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    • Esben Jannik Bjerrum

Peeking into the chemical space using free tools

Esben Jannik Bjerrum/ December 19, 2016

As covered before, chemical space is huge. So it could be nice if this multidimensional molecular space could be reduced and visualized to get an idea about

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  1. esbenbjerrum on A deep Tox21 neural network with RDKit and KerasJanuary 22, 2025

    Yes, it's a single-task network. For a multi-task network, you would need to increase the number of output-neurons to fit…

  2. Elon on A deep Tox21 neural network with RDKit and KerasJanuary 20, 2025

    If I understand correctly, it seems you have used a single-label approach 'SR-MMP' instead of a multi layer approach using…

  3. esbenbjerrum on Generating Unusual Molecules with Genetic AlgorithmsNovember 24, 2024

    Yes, of course that is possible;-) I wrote a follow-up blogpost using molecular log-likelihood estimation to accomplish just that Generating…

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