def test_qm9(self, run_config, builder_config):
job = Regression({
"name": "test",
"run_config": run_config,
"builder_config": builder_config
})
job.run()
def test_cosine_basis(self, run_config, builder_config):
job = Regression({
"name":
"test",
"run_config":
run_config,
"builder_config":
dict(**builder_config, basis_type="cosine"),
})
job.run()
def test_sum_points(self, run_config, builder_config):
job = Regression({
"name":
"test",
"run_config":
run_config,
"builder_config":
dict(**builder_config, sum_points=True),
})
job.run()
def test_non_residual(self, run_config, builder_config):
job = Regression({
"name":
"test",
"run_config":
run_config,
"builder_config":
dict(**builder_config, residual=False),
})
job.run()
def test_default_loads_eagerly(self, run_config, builder_config, model):
run_config["run_eagerly"] = True
builder_config["dynamic"] = True
job = Regression({
"name": "test",
"run_config": run_config,
"builder_config": builder_config
})
job.run()
model = load_model(model)
assert True
def test_iso17(self, run_config, builder_config):
loader_config = {"loader_type": "iso17_loader"}
job = Regression({
"name":
"test",
"run_config":
run_config,
"loader_config":
loader_config,
"builder_config":
dict(**builder_config, builder_type="force_builder"),
})
job.run()
def test_modified_qm9_vector_prediction_cartesian_output(
self, run_config, builder_config):
loader_config = {
"loader_type": "qm9_loader",
"load_kwargs": {
"modify_structures": True
},
}
job = Regression({
"name":
"test",
"run_config":
run_config,
"loader_config":
loader_config,
"builder_config":
dict(**builder_config, builder_type="cartesian_builder"),
})
job.run()
def test_single_dense_radial(self, run_config, builder_config):
job = Regression({
"name":
"test",
"run_config":
run_config,
"builder_config":
dict(
**builder_config, **{
"embedding_units": 32,
"model_num_layers": (3, 3, 3),
"si_units": 32,
"radial_factory": "single_dense",
"radial_kwargs": {
"num_layers": 1,
"units": 64,
"activation": "ssp",
"kernel_lambda": 0.01,
"bias_lambda": 0.01,
},
}),
})
job.run()