Installation
Inputs
input.yaml
Generate_features
Preprocess
Train_model
Random_seed
Params
Data
Preprocessing
Neural network
params_XX
structure_list
run.py
Quick tutorial
Advanced features
Release note
FAQ
SIMPLE-NN
Inputs
input.yaml
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input.yaml
In this section, you can find the features in
input.yaml
that are used in SIMPLE-NN.
Generate_features
Preprocess
Train_model
Random_seed
Params
Data
Path and format
Data extraction
Preprocessing
Train/validation
Scaling parameters
PCA parameters
Atomic weights
Neural network
Running mode
Network
Optimization
Loss function
Logging & saving
Continue
Parallelism
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