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Commits on Jan 6, 2018

• Dockerfile (maxhodak#73)

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  relutropy

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  maxhodak

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Commits on Mar 30, 2017

• Remove some imports (maxhodak#53)

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  hsiaoyi0504

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  pechersky

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Commits on Dec 22, 2016

• Fix download scripts (maxhodak#52)

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  hsiaoyi0504

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  pechersky

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Commits on Dec 21, 2016

• Add missing dependency (maxhodak#47)

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  hsiaoyi0504

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  pechersky

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Commits on Nov 25, 2016

• Add code for generator based training, testing, sampling (maxhodak#43)

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  pechersky

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  maxhodak

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• change requirements to use pypi keras at recent version (maxhodak#44)

  

  pechersky

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  maxhodak

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Commits on Nov 12, 2016

• overhauling the dataset downloading scripts, internal refactor autoencoder -> molecules, property handling in the dataset preparation

  maxhodak

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Commits on Nov 11, 2016

• Make interpolate act like a library. (maxhodak#30)

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  dakoner

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  maxhodak

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Commits on Nov 10, 2016

• Script to interpolate between two SMILES strings using trained network (maxhodak#29)

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  dakoner

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  maxhodak

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• use https rather than git:// in requirement.txt (maxhodak#28)

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  hsiaoyi0504

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  maxhodak

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Commits on Nov 7, 2016

• Added missing import to sample.py (maxhodak#24)

  

  dribnet

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  maxhodak

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• typo in the README for filename of included pretrained model

  maxhodak

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• adding pretrained model (maxhodak#10)

  maxhodak

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Commits on Nov 6, 2016

• renaming 500k dataset to match readme

  maxhodak

  committed
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• Decoder network and overhauled sampling script (maxhodak#21)

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  maxhodak

  authored
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• changed train and test separation to respect the indexing of structures to avoid indexing errors (maxhodak#15)

  

  pechersky

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  maxhodak

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• chunk adding vectors to h5 file to prevent out_of_memory errors (maxhodak#19)

  

  pechersky

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  maxhodak

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Commits on Oct 27, 2016

• Script to download ChEMBL SMILES entries and convert them to h5 input for preprocessing. (maxhodak#9)

  

  dakoner

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  maxhodak

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• Make preprocessing command line reference included example. (maxhodak#8)

  

  dakoner

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  maxhodak

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Commits on Oct 26, 2016

• small fix to matplotlib driver use

  maxhodak

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• updating the network diagram

  maxhodak

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• Add an initial Dockerfile. (maxhodak#7)

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  dakoner

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  maxhodak

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• fixing merge conflict

  maxhodak

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• adding activations to the model, improving the preprocessing script

  maxhodak

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• Merge pull request maxhodak#1 from farizrahman4u/patch-1

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  maxhodak

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Commits on Oct 25, 2016

• add a license

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  maxhodak

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• including a sample 50k molecule extract from chembl 21

  maxhodak

  committed
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• including a sample 50k molecule extract from chembl 21

  maxhodak

  committed
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• including a sample 50k molecule extract from chembl 21

  maxhodak

  committed
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• --latent_dim clarification in readme

  maxhodak

  committed
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• proper projection to a 2d latent space instead of t-sne

  maxhodak

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Commits on Oct 24, 2016

• Use timedistributed wrapper

  farizrahman4u

  authored
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• remove t-sne comment from performance section, fix some grammar elsewhere

  maxhodak

  committed
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• link to the paper

  maxhodak

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• performance section in the readme

  maxhodak

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