NREL/rlmolecule

Issues

• Add a check to ensure we don't build a molecule without any free valence?

  #99 opened 2 years ago by pstjohn
  1

• tf 2.7.0 issues

  #101 opened 2 years ago by pstjohn
  0

• Documentation

  #107 opened 3 years ago by rohanvarm
  1

• postgresQL modularization

  #20 opened 3 years ago by pstjohn
  1

• Molecules with identical SMILES giving different hashes

  #82 opened 3 years ago by pstjohn
  2

• need unittests for rlmolecule.gym

  #83 opened 3 years ago by pstjohn
  0

• performance monitoring

  #27 opened 3 years ago by pstjohn
  1

• don't recalculate r_alpha on the fly for every reward

  #76 opened 3 years ago by pstjohn
  0

• Allow users not to cache policy inputs

  #75 opened 3 years ago by pstjohn
  0

• preprocessor.json doesn't have extra atom types needed for expanded QED optimization

  #77 opened 3 years ago by pstjohn
  0

• Rethink how we do masking

  #74 opened 3 years ago by pstjohn
  0

• database structuring

  #41 opened 4 years ago by pstjohn
  0

• check synthesizability

  #43 opened 4 years ago by pstjohn
  0

• add setup.py to rlmolecule

  #57 opened 4 years ago by pstjohn
  1

• Users can accidently provide an enviornment where duplicate actions get returned

  #68 opened 4 years ago by pstjohn
  1

• policy_digest not sufficient to distringuish possible children in store_search_statistics

  #69 opened 4 years ago by pstjohn
  1

• Can't kekulize mol

  #61 opened 4 years ago by jlaw9
  1

• Minimal documentation for running and monitoring experiments

  #28 opened 4 years ago by davebiagioni
  1

• investigate alternative molecular generation methods, compare AZ to existing methods w/ GuacaMol

  #26 opened 4 years ago by pstjohn
  0

• TF serving

  #16 opened 4 years ago by pstjohn
  2

• Continuous model training

  #10 opened 4 years ago by pstjohn
  1

• Heterogeneous job support?

  #22 opened 4 years ago by pstjohn
  0

• some inference and monitoring tools

  #23 opened 4 years ago by pstjohn
  0

• ranked reward alernatives?

  #24 opened 4 years ago by pstjohn
  0

• game class

  #9 opened 4 years ago by pstjohn
  0

• Redis / PostgresQL reward caching; performance comparison

  #14 opened 4 years ago by pstjohn
  0

• PostgresQL configuration

  #13 opened 4 years ago by pstjohn
  2

• better config handing

  #8 opened 4 years ago by pstjohn
  0

• Better handling of ranked rewards

  #5 opened 4 years ago by davebiagioni
  0

• Better handling of out-of-scope molecules

  #19 opened 4 years ago by pstjohn
  0

• separate `ranked_reward` and `true_reward`

  #18 opened 4 years ago by pstjohn
  0

• New radical stability reward

  #15 opened 4 years ago by pstjohn
  0