Spaces:
Sleeping
Sleeping
File size: 2,120 Bytes
bc2a98e | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 | # Copy this file to paths.yaml and fill in your local model paths
adsorption_models:
root: "<YOUR_MODEL_PATH>/sine_matrix"
benzene_model: "<YOUR_MODEL_PATH>/sine_matrix/Benzene/tuning_seed8/rf_only_seed8_best_model_benzene.pkl"
benzene_base_model: "<YOUR_MODEL_PATH>/sine_matrix/Benzene/best_model_benzene.pkl"
benzene_scaler: "<YOUR_MODEL_PATH>/sine_matrix/Benzene/scaler_benzene.pkl"
toluene_model: "<YOUR_MODEL_PATH>/sine_matrix/Toluene/Toluene/best_model_toluene.pkl"
toluene_scaler: "<YOUR_MODEL_PATH>/sine_matrix/Toluene/Toluene/scaler_toluene.pkl"
benzene_target_dim: 520
toluene_target_dim: 584
benzene_training_data: "<YOUR_MODEL_PATH>/sine_matrix/Benzene/sine_matrix_benzene_IQR_2_modeling_cleaned.csv"
toluene_training_data: "<YOUR_MODEL_PATH>/sine_matrix/Toluene/Toluene/sine_matrix_toluene_modeling_cleaned_toluene.csv"
toxicity_models:
root: "<YOUR_MODEL_PATH>/AquaTox"
model_dir: "<YOUR_PROJECT_PATH>/safe_mats_demo/trained_toxicity_models"
endpoints:
- name: "LC50"
organism: "Pimephales promelas"
duration: "96h"
training_sdf: "<YOUR_MODEL_PATH>/AquaTox/data/LC50/LC50_training.sdf"
training_csv: "<YOUR_MODEL_PATH>/AquaTox/data/LC50/LC50_training.csv"
- name: "LC50DM"
organism: "Daphnia magna"
duration: "48h"
training_sdf: "<YOUR_MODEL_PATH>/AquaTox/data/LC50DM/LC50DM_training.sdf"
training_csv: "<YOUR_MODEL_PATH>/AquaTox/data/LC50DM/LC50DM_training.csv"
- name: "IGC50"
organism: "Tetrahymena pyriformis"
duration: "48h"
training_sdf: "<YOUR_MODEL_PATH>/AquaTox/data/IGC50/IGC50_training.sdf"
training_csv: "<YOUR_MODEL_PATH>/AquaTox/data/IGC50/IGC50_training.csv"
- name: "IBC50"
organism: "Vibrio fischeri"
duration: "15min"
training_sdf: "<YOUR_MODEL_PATH>/AquaTox/data/IBC50/IBC50_training.sdf"
training_csv: "<YOUR_MODEL_PATH>/AquaTox/data/IBC50/IBC50_training.csv"
fingerprint:
type: "morgan"
radius: 2
n_bits: 2048
model_params:
n_estimators: 500
max_depth: null
min_samples_leaf: 2
random_state: 42
test_size: 0.2
|