diff --git a/scripts/a2c/config_denovo.yaml b/scripts/a2c/config_denovo.yaml index 186727b..f42d9b9 100644 --- a/scripts/a2c/config_denovo.yaml +++ b/scripts/a2c/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/a2c/config_fragment.yaml b/scripts/a2c/config_fragment.yaml index c410007..dfb5f05 100644 --- a/scripts/a2c/config_fragment.yaml +++ b/scripts/a2c/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/a2c/config_scaffold.yaml b/scripts/a2c/config_scaffold.yaml index 01cc2f9..8edd3b8 100644 --- a/scripts/a2c/config_scaffold.yaml +++ b/scripts/a2c/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/ahc/config_denovo.yaml b/scripts/ahc/config_denovo.yaml index 7c530a3..84a56e3 100644 --- a/scripts/ahc/config_denovo.yaml +++ b/scripts/ahc/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/ahc/config_fragment.yaml b/scripts/ahc/config_fragment.yaml index 699468f..a75dfd6 100644 --- a/scripts/ahc/config_fragment.yaml +++ b/scripts/ahc/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/ahc/config_scaffold.yaml b/scripts/ahc/config_scaffold.yaml index cbe5603..5165b56 100644 --- a/scripts/ahc/config_scaffold.yaml +++ b/scripts/ahc/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/dpo/config_denovo.yaml b/scripts/dpo/config_denovo.yaml index ea40bda..e7b9dfb 100644 --- a/scripts/dpo/config_denovo.yaml +++ b/scripts/dpo/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/dpo/config_fragment.yaml b/scripts/dpo/config_fragment.yaml index 170482c..22c2b88 100644 --- a/scripts/dpo/config_fragment.yaml +++ b/scripts/dpo/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/dpo/config_scaffold.yaml b/scripts/dpo/config_scaffold.yaml index b175001..ccd1ba9 100644 --- a/scripts/dpo/config_scaffold.yaml +++ b/scripts/dpo/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/hill_climb/config_denovo.yaml b/scripts/hill_climb/config_denovo.yaml index b930dee..c37384b 100644 --- a/scripts/hill_climb/config_denovo.yaml +++ b/scripts/hill_climb/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/hill_climb/config_fragment.yaml b/scripts/hill_climb/config_fragment.yaml index 39ddff1..aaad274 100644 --- a/scripts/hill_climb/config_fragment.yaml +++ b/scripts/hill_climb/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/hill_climb/config_scaffold.yaml b/scripts/hill_climb/config_scaffold.yaml index 2def918..19d2246 100644 --- a/scripts/hill_climb/config_scaffold.yaml +++ b/scripts/hill_climb/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/ppo/config_denovo.yaml b/scripts/ppo/config_denovo.yaml index 95f8699..84f554b 100644 --- a/scripts/ppo/config_denovo.yaml +++ b/scripts/ppo/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/ppo/config_fragment.yaml b/scripts/ppo/config_fragment.yaml index 1465b53..01b65de 100644 --- a/scripts/ppo/config_fragment.yaml +++ b/scripts/ppo/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/ppo/config_scaffold.yaml b/scripts/ppo/config_scaffold.yaml index 527f7ed..6931e26 100644 --- a/scripts/ppo/config_scaffold.yaml +++ b/scripts/ppo/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/reinforce/config_denovo.yaml b/scripts/reinforce/config_denovo.yaml index dd336ae..86dbae4 100644 --- a/scripts/reinforce/config_denovo.yaml +++ b/scripts/reinforce/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/reinforce/config_fragment.yaml b/scripts/reinforce/config_fragment.yaml index 90b4ae4..c1eed2e 100644 --- a/scripts/reinforce/config_fragment.yaml +++ b/scripts/reinforce/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/reinforce/config_scaffold.yaml b/scripts/reinforce/config_scaffold.yaml index 583f45b..887ae38 100644 --- a/scripts/reinforce/config_scaffold.yaml +++ b/scripts/reinforce/config_scaffold.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*) diff --git a/scripts/reinvent/config_denovo.yaml b/scripts/reinvent/config_denovo.yaml index 579a306..a8607c2 100644 --- a/scripts/reinvent/config_denovo.yaml +++ b/scripts/reinvent/config_denovo.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Albuterol_similarity # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires custom_task mode to be set to null +molscore_task: MolOpt:Albuterol_similarity # selects the Albuterol_similarity task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration prompt: null # e.g. c1ccccc # Fix the beginning of the generated molecules diff --git a/scripts/reinvent/config_fragment.yaml b/scripts/reinvent/config_fragment.yaml index 8ee0b9f..59366ca 100644 --- a/scripts/reinvent/config_fragment.yaml +++ b/scripts/reinvent/config_fragment.yaml @@ -11,8 +11,11 @@ total_smiles: 10_000 # Total number of smiles to generate # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: MolOpt:Celecoxxib_rediscovery # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: MolOpt:Celecoxxib_rediscovery # selects the Celecoxxib_rediscovery task from the MolOpt benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: c1(C)ccc(*)cc1.NS(=O)(=O)(*) diff --git a/scripts/reinvent/config_scaffold.yaml b/scripts/reinvent/config_scaffold.yaml index 7688c95..895b7bf 100644 --- a/scripts/reinvent/config_scaffold.yaml +++ b/scripts/reinvent/config_scaffold.yaml @@ -9,11 +9,13 @@ seed: 101 # multiple seeds can be provided as a list to multiple experiments seq num_envs: 128 # Number of smiles to generate in parallel total_smiles: 10_000 # Total number of smiles to generate -# Scoring function # Scoring function molscore_mode: single # single, benchmark, or curriculum -molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # task configuration (JSON), benchmark (preset only), or curriculum task (preset only) -custom_task: null # Requires molscore_task to be set to null +molscore_task: LibINVENT_Exp1:DRD2_SelRF_SubFilt_DF # selects the DRD2_SelRF_SubFilt_DF task from the LibINVENT_Exp1 benchmark +# molscore_task accepts task configuration files (JSON), benchmark (preset only), or curriculum task (preset only) +# Refer to MolScore documentation for more information +custom_task: null # Requires molscore_task mode to be set to null +# Reefr to the tutorials for more information on how to use custom scoring functions / tasks # Promptsmiles configuration promptsmiles: N1(*)CCN(CC1)CCCCN(*)