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Commits on Jul 2, 2024

• update

  acharkq

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Commits on Jan 5, 2024

• bug fix: replace pd.append by pd.concat

  acharkq

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Commits on Jun 22, 2023

• Merge pull request molecularsets#95 from UnixJunkie/patch-2

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  daniil-polykovskiy-insilico

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Commits on Sep 1, 2021

• please check the required pomegranate version constraint

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  UnixJunkie

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Commits on Oct 28, 2020

• Updated results for JTN-VAE (added std) (molecularsets#88)

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  danpol

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Commits on May 13, 2020

• Merge pull request molecularsets#80 from spoilt333/combinatorial

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  danpol

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Commits on Apr 25, 2020

• readme

  

  Artur Kadurin

  committed
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• images updated

  

  Artur Kadurin

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• combinatorial samples and metrics

  

  Artur Kadurin

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Commits on Apr 23, 2020

• Update .travis.yml

  spoilt333

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• Update .travis.yml

  spoilt333

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• Update .travis.yml

  spoilt333

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• Update .travis.yml

  spoilt333

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• add more fit tests

  

  Artur Kadurin

  committed
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• add fit test

  

  Artur Kadurin

  committed
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• print test error

  

  Artur Kadurin

  committed
  e8fc16c

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• tests and reproducibility fix

  

  Artur Kadurin

  committed
  e2e4d3f

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• combinatorial generator upated to do only valid fragment combination

  

  Artur Kadurin

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Commits on Mar 26, 2020

• Replaced Fréchet 1D distance with Wasserstein-1 1D distance for properties (molecularsets#79)

  danpol

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• Added HMM, NGram and Combinatorial baselines (molecularsets#77)

  danpol

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Commits on Mar 17, 2020

• Install MOSES dataset in moses package (molecularsets#73)

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  danpol

  and

  daniil-polykovskiy-insilico

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Commits on Feb 18, 2020

• pylint + fix ks argument type (molecularsets#72)

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  danpol

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Commits on Feb 6, 2020

• Updated Dockerfile and README.md for LatentGAN (molecularsets#70)

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  danpol

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Commits on Jan 27, 2020

• Updated mean/sd and table/plots (molecularsets#62)

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  SeemonJ

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  zhebrak

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Commits on Dec 20, 2019

• CircularBuffer Fix (molecularsets#64)

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  beangoben

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  zhebrak

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Commits on Dec 19, 2019

• fix scipy version in travis (molecularsets#67)

  

  danpol

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  zhebrak

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Commits on Oct 24, 2019

• Add latent gan metrics in README (molecularsets#60)

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  danpol

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  zhebrak

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• added the latentgan model (molecularsets#59)

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  SeemonJ

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  zhebrak

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Commits on Oct 23, 2019

• Use local cache of ZINC dataset, since original URL is not available anymore (molecularsets#58)

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  danpol

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  zhebrak

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Commits on Sep 5, 2019

• Data path fix in accordance with the documentation (molecularsets#56)

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  shayakhmetov

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  zhebrak

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• Dockerfile updated (molecularsets#55)

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  shayakhmetov

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  zhebrak

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Commits on Sep 2, 2019

• Novelty metric & std for metrics (molecularsets#54)

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  danpol

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  zhebrak

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Commits on Jun 19, 2019

• flake8 (molecularsets#50)

  

  danpol

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  zhebrak

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• Catch ValueError: Sanitization error in compute_scaffold() (molecularsets#49)

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  pcko1

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  zhebrak

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Commits on Jun 6, 2019

• Updated char_rnn results (molecularsets#48)

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  danpol

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  zhebrak

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