STAR-XPC / config.json
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Update held-out results and normalisation statistics
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{
"model_name": "STAR-XPC",
"architecture": {
"in_dimension": 773,
"out_dimension": 1,
"d": 256,
"m": 64,
"h": 32,
"k": 8,
"num_isabs": 2,
"num_rff_layers": 3
},
"max_slots": 11,
"embedding": {
"model_id": "seyonec/ChemBERTa-zinc-base-v1",
"revision": "761d6a18cf99db371e0b43baf3e2d21b3e865a20",
"dim": 768,
"max_length": 64
},
"polymer": "C2H4",
"thickness_unit_mm": 0.01,
"global_features": [
"spc",
"mass_den",
"geo_number_mm",
"mean_excit"
],
"normalization": {
"spc_mean": 88.7676337503327,
"spc_std": 29.329269575572155,
"mass_den_mean": 2.253958612432792,
"mass_den_std": 0.5314517383846492,
"thick_mean": 91.88048975246207,
"thick_std": 58.01592518581472,
"mean_excit_mean": 180.75951888924675,
"mean_excit_std": 75.7785493241034
},
"training_domain": {
"kvp": [
30,
80,
100,
120
],
"thickness_mm": [
0.15,
2.5
],
"polymer_fraction": [
0.2,
0.4
]
},
"materials": {
"B": {
"smiles": "[B]",
"formula": "B",
"density": 2.37
},
"B4C": {
"smiles": "B12B3C14B2B43",
"formula": "B4C",
"density": 2.52
},
"BN": {
"smiles": "B#N",
"formula": "BN",
"density": 2.1
},
"Ba": {
"smiles": "[Ba]",
"formula": "Ba",
"density": 3.59
},
"BaSO4": {
"smiles": "[Ba++].[O-]S(=O)(=O)[O-]",
"formula": "BaSO4",
"density": 4.48
},
"Bi": {
"smiles": "[Bi]",
"formula": "Bi",
"density": 9.747
},
"Bi2O3": {
"smiles": "O=[Bi]O[Bi]=O",
"formula": "Bi2O3",
"density": 8.9018
},
"C2H4": {
"smiles": "C=C",
"formula": "C2H4",
"density": 0.95
},
"Cu": {
"smiles": "[Cu]",
"formula": "Cu",
"density": 8.96
},
"Sb": {
"smiles": "[Sb]",
"formula": "Sb",
"density": 6.697
},
"Sn": {
"smiles": "[Sn]",
"formula": "Sn",
"density": 7.265
},
"W": {
"smiles": "[W]",
"formula": "W",
"density": 19.254
},
"WO3": {
"smiles": "O=[W](=O)=O",
"formula": "WO3",
"density": 7.1596
}
}
}