diff --git a/benchmarks/matbench_v0.1_DensGNN/hyper.py b/benchmarks/matbench_v0.1_DensGNN/hyper.py index 71dbed79..e197dca6 100644 --- a/benchmarks/matbench_v0.1_DensGNN/hyper.py +++ b/benchmarks/matbench_v0.1_DensGNN/hyper.py @@ -17,14 +17,7 @@ }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -152,7 +145,6 @@ "config": { "name": "DenseGNN", "inputs": { - "offset": {"shape": (None, 3), "name": "offset", "dtype": "float32", "ragged": True}, # "voronoi_ridge_area": {"shape": (None, ), "name": "voronoi_ridge_area", "dtype": "float32", "ragged": True}, "atomic_number": {"shape": (None,), "name": "atomic_number", "dtype": "int32", "ragged": True}, @@ -160,18 +152,10 @@ "AGNIFinger": {"shape": (None,24), "name": "AGNIFinger", "dtype": "float32", "ragged": True}, "edge_indices": {"shape": (None, 2), "name": "edge_indices", "dtype": "int64", "ragged": True}, "charge": {'shape': [1], 'name': "charge", 'dtype': 'float32', 'ragged': False}, - }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -297,7 +281,6 @@ "config": { "name": "DenseGNN", "inputs": { - "offset": {"shape": (None, 3), "name": "offset", "dtype": "float32", "ragged": True}, "voronoi_ridge_area": {"shape": (None, ), "name": "voronoi_ridge_area", "dtype": "float32", "ragged": True}, "atomic_number": {"shape": (None,), "name": "atomic_number", "dtype": "int32", "ragged": True}, @@ -309,14 +292,7 @@ }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -420,7 +396,6 @@ "config": { "name": "DenseGNN", "inputs": { - "offset": {"shape": (None, 3), "name": "offset", "dtype": "float32", "ragged": True}, "voronoi_ridge_area": {"shape": (None, ), "name": "voronoi_ridge_area", "dtype": "float32", "ragged": True}, "atomic_number": {"shape": (None,), "name": "atomic_number", "dtype": "int32", "ragged": True}, @@ -431,15 +406,6 @@ }, "input_block_cfg" : {'node_size': 128, 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, - - 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -577,14 +543,7 @@ }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -708,7 +667,6 @@ "config": { "name": "DenseGNN", "inputs": { - "offset": {"shape": (None, 3), "name": "offset", "dtype": "float32", "ragged": True}, "voronoi_ridge_area": {"shape": (None, ), "name": "voronoi_ridge_area", "dtype": "float32", "ragged": True}, "atomic_number": {"shape": (None,), "name": "atomic_number", "dtype": "int32", "ragged": True}, @@ -716,18 +674,10 @@ # "AGNIFinger": {"shape": (None,24), "name": "AGNIFinger", "dtype": "float32", "ragged": True}, "edge_indices": {"shape": (None, 2), "name": "edge_indices", "dtype": "int64", "ragged": True}, "charge": {'shape': [1], 'name': "charge", 'dtype': 'float32', 'ragged': False}, - }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0, @@ -866,14 +816,7 @@ }, "input_block_cfg" : {'node_size': 128, - 'edge_size': 128, - 'atomic_mass': True, - 'atomic_radius': True, - 'electronegativity': True, - 'ionization_energy': True, - 'oxidation_states': True, - 'melting_point':True, - 'density':True, + 'edge_size': 128, 'edge_embedding_args': {'bins_distance': 32, 'max_distance': 8.0, 'distance_log_base': 1.0,