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Moltransf #85

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Commits on Apr 2, 2019

  1. Extend JTNNVAE to support WAE,users have the choice of VAE or WAE in … 

    …for the latent space
    @samadejacobs
    samadejacobs committed Apr 2, 2019
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  2. Extend JTNNVAE to support WAE,users have the choice of VAE or WAE in … 

    …for the latent space
    @samadejacobs
    samadejacobs committed Apr 2, 2019
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Commits on Oct 16, 2019

  1. Extend CharRNN to load LBANN trained models

    @samadejacobs
    samadejacobs committed Oct 16, 2019
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  2. Fix typos

    @samadejacobs
    samadejacobs committed Oct 16, 2019
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  3. fix typos, import numpy etc

    @samadejacobs
    samadejacobs committed Oct 16, 2019
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Commits on Oct 17, 2019

  1. add vocab and config for char RNN

    @samadejacobs
    samadejacobs committed Oct 17, 2019
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Commits on Oct 18, 2019

  1. More clean up and strict check

    @samadejacobs
    samadejacobs committed Oct 18, 2019
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Commits on Nov 22, 2019

  1. adds preprocessing script to featurize arbitrary smiles datasets. mak… 

    …es minor changes to run.py and sample.py that allow for the specification of arbitrary datasets and vocabs, also minor changes to allow for code to be TF 2.0 compatible.
    @wderekjones
    wderekjones committed Nov 22, 2019
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Commits on Nov 25, 2019

  1. adding support for TF 2.0 to moses/metrics/utils_fcd.py

    @wderekjones
    wderekjones committed Nov 25, 2019
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Commits on Feb 29, 2020

  1. adding utilities to preprocess arbitrary datasets, both python and sl… 

    …urm scripts
    @wderekjones
    wderekjones committed Feb 29, 2020
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Commits on Mar 21, 2020

  1. adding scripts to prepare datasets

    @wderekjones
    wderekjones committed Mar 21, 2020
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Commits on Mar 25, 2020

  1. addressing issues related to structure of example slurm data processi… 

    …ng script (scripts/extract_enamine_vocab.sl), evalutation script (scripts/run.py), vocab extraction (scripts/char_vocab_utils.py and scripts/compute_charrnn_vocab.py being renamed to scripts/compute_vocab_main.py)
    @wderekjones
    wderekjones committed Mar 25, 2020
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Commits on Mar 30, 2020

  1. Merge pull request #1 from samadejacobs/integrate_lbann_moses 

    Integrate lbann moses
    @samadejacobs
    samadejacobs authored Mar 30, 2020
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Commits on Jun 26, 2020

  1. Update model in response to changes in LBANN naming of dumping weights

    @samadejacobs
    samadejacobs committed Jun 26, 2020
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Commits on Jul 14, 2020

  1. Make epoch count optional especially if loading 'final' model, one le… 

    …ss arguments to worry about
    @samadejacobs
    samadejacobs committed Jul 14, 2020
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Commits on Aug 20, 2020

  1. Support for loading pretrained LBANN VAE model

    @samadejacobs
    samadejacobs committed Aug 20, 2020
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  2. Code clean up

    @samadejacobs
    samadejacobs committed Aug 20, 2020
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  3. Add small version of Zinc train and test data

    @samadejacobs
    samadejacobs committed Aug 20, 2020
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  4. Add ckpt for zinc10K

    @samadejacobs
    samadejacobs committed Aug 20, 2020
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Commits on Sep 24, 2020

  1. Support renaming of weights in LBANN, support evaluation of both reco… 

    …nstructed and sampled SMILES strings
    @samadejacobs
    samadejacobs committed Sep 24, 2020
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  2. Draft implementation of molecular transformer (GPT2) model

    @samadejacobs
    samadejacobs committed Sep 24, 2020
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Commits on Sep 27, 2020

  1. Add gpt to train and sample drivers

    @samadejacobs
    samadejacobs committed Sep 27, 2020
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