questions for Reinvent_TLRL.py

[MachineGUN001]

hi,

as for Reinvent_TLRL.py,

agent_filename = prior_filename

stage1_checkpoint = "stage1.chkpt"

stage1_parameters=f"""
run_type = "staged_learning"
device = "cuda:0"
tb_logdir = "tb_stage1"
json_out_config = "_stage1.json"

stage1.chkpt， What is the role of the model stage1.chkpt here and how was it obtained?

for the another model， model.pt, a stage2 predictive model which was download from the model.
that's a *.pt file, and Is the model here in stage1.chkpt a chemprop model based on tnks2 active training? Then, I'll choose the path of the model in the following settings.

chemprop_path = './models/model.pt'

pred_model_parameters = f"""
[[stage.scoring.component]]
[stage.scoring.component.ChemProp]

[[stage.scoring.component.ChemProp.endpoint]]
name = "ChemProp"
weight = 0.6

Is this setup correct? and What does the parameter weight mean and how do I understand it?

many many thanks,

Best

[halx]

stage1.chkpt is a checkpoint of the agent and will represent the agent state at the time of termination of REINVENT. It is obtained through reinforcement learning.

model.pt is one ChemProp model state file. If you want to use this in REINVENT scoring you will have to set params.checkpoint_dir to the parent directory of the model file. REINVENT uses chemprop_predict --checkpoint_dir for this which will recursively search through the parent directory to find all model files located in it.

[MachineGUN001]

thanks for your kind explanation!

[MachineGUN001]

sorry for my next problem.

please my setting,

chemprop_path = './models/model.pt'

pred_model_parameters = f"""
[[stage.scoring.component]]
[stage.scoring.component.ChemProp]

[[stage.scoring.component.ChemProp.endpoint]]
name = "ChemProp"
weight = 0.6

however, when I run the command line !reinvent -l stage2.log {stage2_config_filename}, the error occured.

CPU times: total: 46.9 ms
Wall time: 18.1 s
Traceback (most recent call last):
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\runpy.py", line 196, in _run_module_as_main
    return _run_code(code, main_globals, None,
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\runpy.py", line 86, in _run_code
    exec(code, run_globals)
  File "C:\Users\lsy\anaconda3\envs\difflinker\Scripts\reinvent.exe\__main__.py", line 7, in <module>
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent\Reinvent.py", line 292, in main
    runner(input_config, actual_device, tb_logdir, responder_config)
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent\runmodes\RL\run_staged_learning.py", line 322, in run_staged_learning
    packages = create_packages(reward_strategy, stages)
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent\runmodes\RL\run_staged_learning.py", line 178, in create_packages
    scoring_function = Scorer(scoring_config)
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent\scoring\scorer.py", line 41, in __init__
    self.components = get_components(config["component"])
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent\scoring\config.py", line 94, in get_components
    component = Component(component_params)
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\reinvent_plugins\components\comp_chemprop.py", line 84, in __init__
    chemprop_args = chemprop.args.PredictArgs().parse_args(args)
  File "C:\Users\lsy\AppData\Roaming\Python\Python310\site-packages\tap\tap.py", line 478, in parse_args
    self.process_args()
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\chemprop\args.py", line 796, in process_args
    super(PredictArgs, self).process_args()
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\chemprop\args.py", line 190, in process_args
    self.checkpoint_paths = get_checkpoint_paths(
  File "C:\Users\lsy\anaconda3\envs\difflinker\lib\site-packages\chemprop\args.py", line 58, in get_checkpoint_paths
    raise ValueError(f'Failed to find any checkpoints with extension "{ext}" in directory "{checkpoint_dir}"')
ValueError: Failed to find any checkpoints with extension ".pt" in directory "./models/model.pt"

what's wrong with the model.pt file? the model.pt was download from the address model.

the version of chemprop I used is 1.5.2, and my OS is windows 10

could you please provide some suggestions how to fix it up?

many many thanks,

[halx]

You have to use the parent directory ./models/ without the model filename.

[MachineGUN001]

thank you so much. that works now!