Discussions

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  Regarding the model.pt file of chemprop in Reinvent_TLRL:

  danid77 asked Jul 31, 2024 in Q&A · Unanswered

  

  

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  Multi-stage RL termination for more than 1 stage

  nitishranalkar asked Jul 22, 2024 in Q&A · Unanswered

  

  

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  PlateauTerminator Use and calling

  nitishranalkar asked Jul 10, 2024 in Q&A · Unanswered

  

  

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  Libinvent RL Execution Error: Possible Issue with Scaffold SMILES?

  yukisoya asked Jul 19, 2024 in Q&A · Closed · Unanswered

  

  

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  LibInvent not conserving stereochemistry

  dbucher1234 asked Jul 17, 2024 in Q&A · Unanswered

  

  

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  question with RLTL_demo

  jackhu5 asked Jul 14, 2024 in Q&A · Unanswered

  

  

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  Reinvent smile seed smiles generate

  danid77 asked Jul 15, 2024 in Q&A · Answered

  

  

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  sample toml file is not working after installing REINVENT 4.4.22

  snoze asked Jul 12, 2024 in Q&A · Answered

  

  

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  Question about docking with maize in reinvent4

  SuLfur1cAc1d asked Jul 12, 2024 in Q&A · Unanswered

  

  

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  module 'torch' has no attribute 'set_default_device'

  mehmetaliyucel1 asked Jul 9, 2024 in Q&A · Answered

  

  

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  After sampling, I am getting same molecule

  snoze started Jun 28, 2024 in General

  

  

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  Performance Improvement for REINVENT4 Priors: libinvent and mol2mol

  natarajbalakrishnan asked Jul 2, 2024 in Q&A · Unanswered

  

  

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  Diversity filter options specific for libinvent

  natarajbalakrishnan asked Jun 13, 2024 in Q&A · Answered

  

  

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  Question about Invalid Hash

  filvaleriia asked Jun 3, 2024 in Q&A · Answered

  

  

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  Question about tensorboard scores

  Horizon371 asked May 20, 2024 in Q&A · Unanswered

  

  

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  Optimizing Parameters for Integrating 3rd Party Docking Software

  natarajbalakrishnan asked May 19, 2024 in Q&A · Unanswered

  

  

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  question with Running libinvent in REINVENT 4

  jackhu5 asked May 14, 2024 in Q&A · Unanswered

  

  

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  Likelihood of sampling external SMILES

  Horizon371 asked May 13, 2024 in Q&A · Answered

  

  

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  Inquiry Regarding Loss Score Interpretation in Reinforcement Learning with reinvent4

  question Further information is requested

  jackhu5 asked May 12, 2024 in Q&A · Answered

  

  

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  Understanding of the staged-learning results

  question Further information is requested

  GeYan489 asked May 11, 2024 in Q&A · Unanswered

  

  

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  how to write my own scoring plugin

  GeYan489 asked May 10, 2024 in Q&A · Unanswered

  

  

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  how to set the configs for calling the trained QPTUNA model during staged learning

  MachineGUN001 asked May 7, 2024 in Q&A · Closed · Answered

  

  

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  Can you provide a toml example on how to use Qptuna trained models to further generate new molecules?

  MachineGUN001 asked Apr 28, 2024 in Q&A · Closed · Answered

  

  

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  Generate compounds containing a substructure

  ypevzner asked Apr 25, 2024 in Q&A · Answered

  

  

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  questions for Reinvent_TLRL.py

  MachineGUN001 asked Apr 29, 2024 in Q&A · Closed · Unanswered

  

  

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