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()