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input_torch_multitask.json
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{
"_comment": "that's all",
"model": {
"shared_dict": {
"type_map_all": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
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"Na",
"Mg",
"Al",
"Si",
"P",
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"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
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"Pr",
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"Lu",
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"W",
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"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
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"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og"
],
"sea_descriptor_1": {
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"nsel": 120,
"neuron": [
25,
50,
100
],
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"activation_function": "tanh"
},
"repformer": {
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"nsel": 40,
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"attn2_hidden": 32,
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"update_g1_has_conv": true,
"update_g1_has_grrg": true,
"update_g1_has_drrd": true,
"update_g1_has_attn": true,
"update_g2_has_g1g1": true,
"update_g2_has_attn": true,
"attn2_has_gate": true
},
"use_tebd_bias": false,
"add_tebd_to_repinit_out": false,
"seed": 1,
"_comment": " that's all"
},
"_comment": " that's all"
},
"model_dict": {
"pureknachar": {
"type_map": "type_map_all",
"descriptor": "sea_descriptor_1",
"fitting_net": {
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100,
100,
100
],
"activation_function": "tanh",
"resnet_dt": true,
"seed": 1,
"_comment": " that's all"
}
},
"Domains_ANI": {
"type_map": "type_map_all",
"descriptor": "sea_descriptor_1",
"fitting_net": {
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240,
240,
240
],
"activation_function": "tanh",
"resnet_dt": true,
"seed": 1,
"_comment": " that's all"
}
},
"Domains_OC2M": {
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"descriptor": "sea_descriptor_1",
"fitting_net": {
"neuron": [
240,
240,
240
],
"activation_function": "tanh",
"resnet_dt": true,
"seed": 1,
"_comment": " that's all"
}
},
"Domains_Transition1x": {
"type_map": "type_map_all",
"descriptor": "sea_descriptor_1",
"fitting_net": {
"neuron": [
240,
240,
240
],
"activation_function": "tanh",
"resnet_dt": true,
"seed": 1,
"_comment": " that's all"
}
}
}
},
"learning_rate": {
"type": "exp",
"decay_steps": 5000,
"start_lr": 0.0002,
"stop_lr": 3.51e-08,
"_comment": "that's all"
},
"loss_dict": {
"pureknachar": {
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"start_pref_e": 0.02,
"limit_pref_e": 1,
"start_pref_f": 1000,
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"Domains_ANI": {
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"Domains_OC2M": {
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"Domains_Transition1x": {
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"limit_pref_f": 1,
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}
},
"training": {
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"Domains_ANI": 0.2,
"Domains_OC2M": 0.2,
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},
"data_dict": {
"pureknachar": {
"training_data": {
"systems": [
"./300"
],
"batch_size": 1,
"_comment": "that's all"
},
"validation_data": {
"systems": [
"../00.data/C25H11K0N0O0Na1"
],
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_ANI": {
"training_data": {
"systems": [
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"./ANI/downstream/C5H9N1O3/train",
"./ANI/downstream/C5H10N6O2/train",
"./ANI/downstream/C1H1N5O2/train",
"./ANI/downstream/C10H25N3O1/train",
"./ANI/downstream/C5H9N5O4/train",
"./ANI/downstream/C4H2N0O5/train",
"./ANI/downstream/C8H7N1O2/train",
"./ANI/downstream/C3H9N3O2/train"
],
"batch_size": 1,
"_comment": "that's all"
},
"validation_data": {
"systems": [
"../00.data/C25H11K0N0O0Na1"
],
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_OC2M": {
"training_data": {
"systems": [
"/mnt/d/dpa2/ft/OC2M/train/0/68/sys.000230",
"/mnt/d/dpa2/ft/OC2M/train/0/51/sys.000122",
"/mnt/d/dpa2/ft/OC2M/train/0/70/sys.000002"
],
"batch_size": 1,
"_comment": "that's all"
},
"validation_data": {
"systems": [
"/mnt/d/dpa2/ft/OC2M/train/0/100/sys.000047",
"/mnt/d/dpa2/ft/OC2M/train/0/44/sys.000035"
],
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_Transition1x": {
"training_data": {
"systems": [
"./Transition1x/downstream/data/mixdata_train/14",
"./Transition1x/downstream/data/mixdata_train/8",
"./Transition1x/downstream/data/mixdata_train/17",
"./Transition1x/downstream/data/mixdata_train/18"
],
"batch_size": 1,
"_comment": "that's all"
}
}
},
"numb_steps": 100000,
"seed": 10,
"disp_file": "lcurve.out",
"disp_freq": 100,
"save_freq": 100,
"_comment": "that's all"
}
}