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MolecularAI
I ran the notebook Create_Model_Demo using my dataset, at the end in the folder created I see a file empty_model.ckpt that contains results, but I can't open to watch the...
Hi! I'm running REINVENT using the curriculum learning mode. Now I want to further analyse the molecules generated during the production phase but I cannot find them. As far as...
Hi, First of all, thank you for the great work of developing and releasing these invaluable resources! I recently integrated the docking score as a reward/score component using DockStream (AutoDock...
Hi, the reinforcement learning notebook does not work. It returns an error saying that aurora is not a valid scikit learn model, just like the base case says that drd2...
Hello, I had some questions regarding setting up my own project using the Reinforcement_Learning notebook: - The scoring function makes use of the Aurora kinase model in the demo. If...
Hi, When I run python input.py some_running_mode.json, an error happened. Traceback (most recent call last): File "/home/cuda/Desktop/Reinvent-master/Reinvent-master/input.py", line 20, in manager = Manager(configuration) File "/home/cuda/Desktop/Reinvent-master/Reinvent-master/running_modes/manager.py", line 13, in __init__ self._load_environmental_variables()...
Hi, I'm trying to run the Data_Preparation notebook but I keep getting the following error: Py4JJavaError: An error occurred while calling z:org.apache.spark.api.python.PythonRDD.runJob. : org.apache.spark.SparkException: Job aborted due to stage failure:...
Hi, I tried the Reinforcement Learning demo and it worked well on my machine with 32 CPUs but then I tried the Lib-INVENT_RL2_QSAR_RF and I got the following error: RuntimeError:...
I tried running of the notebooks (REINVENT_Use-Case-DRD2_demo). When I was trying to execute python input.py DRD2_config.json, it gave the error: json.decoder.JSONDecodeError: Expecting value: line 1 column 1 (char 0) What...
Hi, I have a questions related to path setup in jupyter notebook. I was bit confused with the path definitions : reinventcli folder should redirected to "reinventv.3.1 folder" rather than...
