Molecule Generation
The Molecule generation page allows you to generate molecules using the trained AI models, and monitor and manage the progress and results.
The same model can be reused to generate molecules multiple times.
1. Molecule Generation Log List
This page allows you to view and manage logs of molecules generated using trained models. Like the model list, any project member can view the same list.
(1) Information within the Molecule Generation Log List
The list provides the following information:
Model tag
The tag of the model that generated the molecules.
Name
The name given to each log when generating molecules using the model.
Each name is displayed as ‘Model Name (Number)’, where the number indicates the sequence of generation attempts with that model.
Protein name
The name of the protein that was the basis for the model training.
Status
Shows the current status of molecule generation within the log.
Completed: Molecule generation is complete.
In Progress: Molecule generation is ongoing, and progress is displayed.
Waiting: Waiting due to other ongoing molecule generation logs.
Failed: Molecule generation has failed.
Generated molecules
The number of molecules generated in that log.
For a model group’s log, it displays the total number of molecules generated in sub-logs.
Generated by
The project member who executed the molecule generation.
Generate on
The date the molecule generation was completed.
Result
Clicking this moves to the page listing the molecules generated in that log.
Only logs with completed molecule generation are clickable.
More
Allows the following functions for that molecule generation log:
Export Log: Extracts the molecule generation log in CSV file format.
Delete Log: Deletes the molecule generation log.
(2) Deleting Molecule Generation Logs
Clicking Delete log from the More menu in the list displays the confirmation screen shown above. Logs can be deleted by clicking the Delete button on this screen.
[Precautions When Deleting Logs]
Model groups cannot be deleted.
Deleting a molecule generation log may prevent the same products from being regenerated.
(3) List Viewing Types (By model group / All generation log)
At the bottom left of the list, selecting the viewing type allows you to choose how molecule generation logs are displayed.
By model group
Groups molecule generation logs by model.
When a new molecule is generated, the generation log is added under that model’s group.
Clicking [Result] button on a model group allows you to see all molecules generated in sub-logs.
All generation log
Displays each generation log individually without grouping by model.
In this view, molecules generated by the same model cannot be seen together.
2. Generate New Molecules
Click the Generate new molecules button at the top to generate a new molecule.
3. View Molecule Generation Log
Once molecule generation is complete, clicking the Result button on each generation log allows you to view detailed information about the molecules generated in that log.
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