Code

Moltransf#85

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samadejacobs wants to merge 22 commits intomolecularsets:mastermolecularsets/moses:masterfrom samadejacobs:moltransfsamadejacobs/moses:moltransfCopy head branch name to clipboard

+31,270-111

Commits

Commits on Apr 2, 2019

• Extend JTNNVAE to support WAE,users have the choice of VAE or WAE in for the latent space

  samadejacobs

  committed
  388734d

• Extend JTNNVAE to support WAE,users have the choice of VAE or WAE in for the latent space

  samadejacobs

  committed
  464001a

Commits on Oct 16, 2019

• Extend CharRNN to load LBANN trained models

  samadejacobs

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  4f4d31c

• Fix typos

  samadejacobs

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  6b881f7

• fix typos, import numpy etc

  samadejacobs

  committed
  9e7bdc6

Commits on Oct 17, 2019

• add vocab and config for char RNN

  samadejacobs

  committed
  b7c1a68

Commits on Oct 18, 2019

• More clean up and strict check

  samadejacobs

  committed
  79db018

Commits on Nov 22, 2019

• adds preprocessing script to featurize arbitrary smiles datasets. makes minor changes to run.py and sample.py that allow for the specification of arbitrary datasets and vocabs, also minor changes t…

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  wderekjones

  committed
  161e892

Commits on Nov 25, 2019

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

  wderekjones

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  1527153

Commits on Feb 29, 2020

• adding utilities to preprocess arbitrary datasets, both python and slurm scripts

  wderekjones

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  42bc7a7

Commits on Mar 21, 2020

• adding scripts to prepare datasets

  wderekjones

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  9a4f560

Commits on Mar 25, 2020

• addressing issues related to structure of example slurm data processing script (scripts/extract_enamine_vocab.sl), evalutation script (scripts/run.py), vocab extraction (scripts/char_vocab_utils.py…

  Show description for 28932ce
  wderekjones

  committed
  28932ce

Commits on Mar 30, 2020

• Merge pull request #1 from samadejacobs/integrate_lbann_moses

  Show description for ac132b0
  samadejacobs

  authored
  ac132b0

Commits on Jun 26, 2020

• Update model in response to changes in LBANN naming of dumping weights

  samadejacobs

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  c59e4f4

Commits on Jul 14, 2020

• Make epoch count optional especially if loading 'final' model, one less arguments to worry about

  samadejacobs

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  6e42081

Commits on Aug 20, 2020

• Support for loading pretrained LBANN VAE model

  samadejacobs

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  9fbfefb

• Code clean up

  samadejacobs

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  129d9e3

• Add small version of Zinc train and test data

  samadejacobs

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  8a01982

• Add ckpt for zinc10K

  samadejacobs

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  0035ff7

Commits on Sep 24, 2020

• Support renaming of weights in LBANN, support evaluation of both reconstructed and sampled SMILES strings

  samadejacobs

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  1fda9a0

• Draft implementation of molecular transformer (GPT2) model

  samadejacobs

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  1871098

Commits on Sep 27, 2020

• Add gpt to train and sample drivers

  samadejacobs

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  648766d