ML Predict: Graph Convolution Model Prediction
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Description
ML Predict: Graph Convolution Model Prediction. A Floe that Run and Apply Pytorch Model built using PyTorchRun, Python Geometric. Output contains:
Prediction of property model was trained on
Error bar on prediction based on Monte Carlo Drop out
Atom, Bond, and Fragment Based explainer highlighting which part of the molecule the model thinks is decisive towards prediction
Feature based explainer summed over all atom showing which features were important in prediction
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Molecule Dataset (in): Input molecule dataset to predict molecules on
Required
Type: data_source
Input File for Graph Convolution Model (py): Input File for Graph Convolution Pytorch Model
Required
Type: data_source
Response Value Field (f): Response to validate against
Type: field_parameter
Output Prediction Statistics (vs): Output Prediction Statistics
Required
Type: dataset_out
Default: Output_Prediction_Statistics
Output Prediction Results (vout): Output Prediction Results
Required
Type: dataset_out
Default: Output_Prediction_Data