Brain AI Aimnet2 Batch Predict
brain_ai_aimnet2_batch_predict
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Predict energies and properties for multiple molecules in a single batch using AIMNet2. More efficient than individual predictions for large sets.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
smiles_list |
list | yes | List of SMILES strings for batch prediction |
properties |
list | no | List of properties to compute for each molecule |
charge |
integer | no | Default molecular charge for all molecules (default: 0) |
Examples
Batch predict energies
Batch prediction for multiple molecules.
Prompt: “Predict energies for ethanol, benzene, and acetic acid using AIMNet2”
Technical documentation for the AIMNet2 batch prediction method
Get documentation for AIMNet2 batch prediction.
Prompt: “Technical documentation for the AIMNet2 batch prediction method”
Working examples for the AIMNet2 batch prediction method
Get examples for AIMNet2 batch prediction.
Prompt: “Working examples for the AIMNet2 batch prediction method”
Usage guide for the AIMNet2 batch prediction method
Get usage_guide for AIMNet2 batch prediction.
Prompt: “Usage guide for the AIMNet2 batch prediction method”
aimnet2batchbatch predictbulkhelpmoleculesmultiplepredictthroughputusage_guide