fix

acegen/__init__.py

@@ -1,8 +1,5 @@
 __version__ = "1.0"
 
-from acegen.models import models
-from acegen.scoring_functions import custom_scoring_functions, register_custom_scoring_function
-
 from acegen.models import (
     create_gpt2_actor,
     create_gpt2_actor_critic,
@@ -13,6 +10,11 @@
     create_lstm_actor,
     create_lstm_actor_critic,
     create_lstm_critic,
+    models,
 )
 from acegen.rl_env.smiles_env import SMILESEnv
+from acegen.scoring_functions import (
+    custom_scoring_functions,
+    register_custom_scoring_function,
+)
 from acegen.vocabulary.vocabulary import SMILESVocabulary

scripts/a2c/config_denovo.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: a2c
 log_dir: results
 logger_backend: null  # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 16 # Number of smiles to generate in parallel

scripts/a2c/config_fragment.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: a2c
 log_dir: results
 logger_backend: null  # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 16 # Number of smiles to generate in parallel

scripts/a2c/config_scaffold.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: a2c
 log_dir: results
 logger_backend: null  # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 16 # Number of smiles to generate in parallel

scripts/ppo/config_denovo.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: ppo
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 64 # Number of smiles to generate in parallel

scripts/ppo/config_fragment.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: ppo
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 64 # Number of smiles to generate in parallel

scripts/ppo/config_scaffold.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: ppo
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 64 # Number of smiles to generate in parallel

scripts/reinforce/config_denovo.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: reinforce
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 128 # Number of smiles to generate in parallel

scripts/reinforce/config_fragment.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: reinvent
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 128 # Number of smiles to generate in parallel
@@ -29,11 +29,3 @@ model: gru # gru, lstm, or gpt2
 lr: 0.0001
 eps: 1.0e-08
 weight_decay: 0.0
-
-# Reinforce configuration
-sigma: 120
-
-# Data replay configuration
-replay_buffer_size: 100
-experience_replay: True
-replay_batch_size: 10

scripts/reinforce/config_scaffold.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: reinvent
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 128 # Number of smiles to generate in parallel

scripts/reinvent/config_denovo.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: reinvent
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 128 # Number of smiles to generate in parallel

scripts/reinvent/config_fragment.yaml

@@ -3,7 +3,7 @@ experiment_name: acegen
 agent_name: reinvent
 log_dir: results
 logger_backend: null # csv, wandb, tensorboard, or null
-seed: 101
+seed: 101 # multiple seeds can be provided as a list to multiple experiments sequentially e.g. [101, 102, 103]
 
 # Environment configuration
 num_envs: 128 # Number of smiles to generate in parallel

scripts/reinvent/reinvent.py

@@ -44,16 +44,6 @@
 os.chdir("/tmp")
 
 
-from acegen.scoring_functions import (
-    custom_scoring_functions,
-    register_custom_scoring_function,
-)
-
-my_scoring_function = lambda x: [float(1)] * len(x)
-register_custom_scoring_function("my_scoring_function", my_scoring_function)
-custom_scoring_functions["my_scoring_function"]
-
-
 @hydra.main(
     config_path=".",
     config_name="config_denovo",