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Update hyper.py
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@dhw059
dhw059 authored Apr 7, 2024
1 parent 7308c4e commit 85c52fd
Showing 1 changed file with 6 additions and 63 deletions.
69 changes: 6 additions & 63 deletions benchmarks/matbench_v0.1_DensGNN/hyper.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand Down Expand Up @@ -152,26 +145,17 @@
"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},
# "AGNIFinger": {"shape": (None,61), "name": "AGNIFinger", "dtype": "float32", "ragged": True},
"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,
Expand Down Expand Up @@ -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},
Expand All @@ -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,
Expand Down Expand Up @@ -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},
Expand All @@ -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,
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -708,26 +667,17 @@
"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},
"AGNIFinger": {"shape": (None,61), "name": "AGNIFinger", "dtype": "float32", "ragged": True},
# "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,
Expand Down Expand Up @@ -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,
Expand Down

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