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  • 1. Molecule Generation Log List
  • 2. Generate New Molecules
  • 3. View Molecule Generation Log

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  1. Project Features
  2. Hyper Screening X

Molecule Generation

PreviousModel information & ManagementNextGenerate New Molecules

Last updated 8 days ago

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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:

Column
Description

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]

  1. Model groups cannot be deleted.

  2. 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.

Viewing Type
Description

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.

Generate New Molecules
View Molecule Generation Log
Molecule generation page
Molecule Generation Log Deletion Confirmation
List Viewing Type Selection Menu