def test_cartesian_prediction_distance_matrix_output(
self, run_config, builder_config):
loader_config = {
"loader_type": "ts_loader",
"load_kwargs": {
"output_distance_matrix": True
},
}
job = StructurePrediction({
"name":
"test",
"run_config":
run_config,
"loader_config":
loader_config,
"builder_config":
dict(**builder_config,
builder_type="cartesian_builder",
prediction_type="cartesians",
output_type="distance_matrix"),
})
job.run()
def test_regression_to_structure_prediction_to_cross_validation(
self, builder_config, run_config):
job = Pipeline(jobs=[
Regression(
exp_config={
"run_config":
run_config,
"loader_config": {
"loader_type": "iso17_loader"
},
"builder_config":
dict(**builder_config, builder_type="force_builder"),
}),
StructurePrediction(
exp_config={
"run_config":
run_config,
"loader_config": {
"loader_type": "qm9_loader",
"load_kwargs": {
"modify_structures": True
},
},
"builder_config":
dict(**builder_config, builder_type="cartesian_builder"),
}),
CrossValidate(
exp_config={
"run_config":
run_config,
"loader_config": {
"loader_type": "ts_loader",
"splitting": 5
},
"builder_config":
dict(**builder_config, builder_type="cartesian_builder"),
}),
])
job.run()
"seed": 1
},
jobs=[
StructurePrediction(
exp_config={
"name": f"{Path(__file__).parent} QM9",
"seed": 1,
"run_config": {
"epochs": 100,
"test": True,
"batch_size": 32
},
"loader_config": {
"loader_type":
"isom_loader",
"path":
"/home/rjackson/dev/tensor-field-networks/data/isomerization/isomerization_dataset"
".hd5f",
"splitting":
"75:20:5",
},
"builder_config": {
"builder_type": "cartesian_builder",
"radial_factory": "single_dense",
"prediction_type": "cartesians",
"output_type": "cartesians",
},
}),
CrossValidate(
exp_config={
"name": f"{Path(__file__).parent} TS",
from pathlib import Path
from tfn.tools.jobs import Pipeline, CrossValidate, StructurePrediction
job = Pipeline(
exp_config={"name": f"{Path(__file__).parent}", "seed": 1},
jobs=[
StructurePrediction(
exp_config={
"name": f"{Path(__file__).parent} QM9",
"seed": 1,
"run_config": {"epochs": 50, "test": False,},
"loader_config": {
"loader_type": "qm9_loader",
"splitting": "90:10:0",
"load_kwargs": {"modify_structures": True, "custom_maxz": 36},
},
"builder_config": {
"builder_type": "cartesian_builder",
"radial_factory": "multi_dense",
"prediction_type": "cartesians",
"output_type": "cartesians",
},
}
),
CrossValidate(
exp_config={
"name": f"{Path(__file__).parent} TS",
"seed": 1,
"run_config": {"epochs": 1000, "test": False, "batch_size": 48,},
"loader_config": {
"loader_type": "ts_loader",
from pathlib import Path
from tfn.tools.jobs import StructurePrediction
job = StructurePrediction(
exp_config={
"name": f"{Path(__file__).parent}",
"notes": "",
"seed": 1,
"run_config": {
"epochs": 100,
"test": True,
"batch_size": 32,
},
"loader_config": {
"loader_type": "isom_loader",
"path": "/home/rjackson/dev/tensor-field-networks/data/isomerization/isomerization_dataset.hd5f",
"splitting": "75:20:5",
},
"builder_config": {
"builder_type": "cartesian_builder",
"radial_factory": "multi_dense",
"prediction_type": "cartesians",
"output_type": "cartesians",
},
"lr_config": {"min_delta": 0.01, "patience": 30, "cooldown": 20},
}
)
job.run()