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{
"_comment": "SeZM multi-task example with a shared descriptor AND shared fitting net (case-embedded).",
"model": {
"use_compile": true,
"enable_tf32": true,
"shared_dict": {
"type_map_all": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"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",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"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",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og"
],
"sezm_descriptor": {
"type": "SeZM",
"sel": 512,
"rcut": 6.0,
"channels": 64,
"n_radial": 16,
"use_env_seed": true,
"lmax": 4,
"mmax": 1,
"n_blocks": 3,
"so2_layers": 3,
"radial_so2_mode": "degree_channel",
"radial_so2_rank": 1,
"n_focus": 1,
"focus_dim": 0,
"n_atten_head": 1,
"message_node_so3": true,
"ffn_neurons": 0,
"ffn_so3_grid": true,
"grid_mlp": false,
"grid_branch": [0, 0, 1],
"ffn_blocks": 2,
"sandwich_norm": [false, true, true, false],
"use_amp": true,
"add_chg_spin_ebd": true,
"default_chg_spin": [0.0, 1.0],
"precision": "float32",
"seed": 42
},
"shared_fitting": {
"type": "sezm_ener",
"neuron": [0, 0],
"activation_function": "silu",
"precision": "float32",
"dim_case_embd": 23,
"seed": 42,
"_comment": "that's all"
},
"_comment": "that's all"
},
"model_dict": {
"Domains_Alloy": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Domains_Anode": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Domains_Cluster": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Domains_FerroEle": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Domains_SSE_PBE": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Domains_SemiCond": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"H2O_H2O_PD": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Metals_AlMgCu": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Metals_AgAu_PBED3": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Others_In2Se3": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"MPGen_OpenCSP": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Alloy_tongqi": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"SSE_ABACUS": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Hybrid_Perovskite": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Electrolyte": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"ODAC23": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Alex2D": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Omat24": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"OC20M": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"OC22": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"Organic_Reactions": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"OMol25": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
},
"MPTrj": {
"type": "SeZM",
"type_map": "type_map_all",
"descriptor": "sezm_descriptor",
"fitting_net": "shared_fitting"
}
}
},
"learning_rate": {
"type": "wsd",
"start_lr": 2e-4,
"stop_lr": 1e-6,
"warmup_steps": 5000,
"warmup_start_factor": 0.2,
"decay_phase_ratio": 0.675,
"decay_type": "linear"
},
"optimizer": {
"type": "HybridMuon",
"muon_mode": "slice",
"magma_muon": true,
"lr_adjust": 0.0,
"weight_decay": 0.001
},
"loss_dict": {
"Domains_Alloy": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Domains_Anode": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Domains_Cluster": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Domains_FerroEle": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Domains_SSE_PBE": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Domains_SemiCond": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"H2O_H2O_PD": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Metals_AlMgCu": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Metals_AgAu_PBED3": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Others_In2Se3": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"MPGen_OpenCSP": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Alloy_tongqi": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"SSE_ABACUS": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Hybrid_Perovskite": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Electrolyte": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"ODAC23": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Alex2D": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Omat24": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"OC20M": {
"type": "ener",
"use_default_pf": true,
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 0,
"limit_pref_f": 0,
"start_pref_pf":100,
"limit_pref_pf":100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"OC22": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"Organic_Reactions": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"OMol25": {
"type": "ener",
"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
},
"MPTrj": {
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"start_pref_e": 20,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 5,
"limit_pref_v": 5
}
},
"training": {
"model_prob": {
"Domains_Alloy": 0.27,
"Domains_Anode": 0.66,
"Domains_Cluster": 0.27,
"Domains_FerroEle": 0.31,
"Domains_SSE_PBE": 0.7,
"Domains_SemiCond": 0.79,
"H2O_H2O_PD": 0.89,
"Metals_AlMgCu": 0.21,
"Metals_AgAu_PBED3": 0.11,
"Others_In2Se3": 0.06,
"MPGen_OpenCSP": 1.81,
"Alloy_tongqi": 0.17,
"SSE_ABACUS": 0.82,
"Hybrid_Perovskite": 0.24,
"Electrolyte": 2.37,
"ODAC23": 0.48,
"Alex2D": 0.74,
"Omat24": 7.86,
"OC20M": 16.9,
"OC22": 2.1,
"Organic_Reactions": 0.5,
"OMol25": 15.2,
"MPTrj": 1.89
},
"data_dict": {
"Domains_Alloy": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_Alloy_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Alloy/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Alloy/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_Anode": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_Anode_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Anode/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Anode/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_Cluster": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_Cluster_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Cluster/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_Cluster/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"OMol25": {
"stat_file": "/mnt/data_nas/public/public_training_data/raw_omol25/OMol25_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMol25_update/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMol25_update/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_FerroEle": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_FerroEle_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_FerroEle/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_FerroEle/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_SSE_PBE": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_SSE_PBE_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_SSE_PBE/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_SSE_PBE/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Domains_SemiCond": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Domains_SemiCond_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_SemiCond/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Domains_SemiCond/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"H2O_H2O_PD": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/H2O_H2O_PD_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/H2O_H2O_PD/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/H2O_H2O_PD/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Metals_AlMgCu": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Metals_AlMgCu_full_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AlMgCu/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AlMgCu/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Metals_AgAu_PBED3": {
"stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Metals_AgAu_PBED3_with_fparam_0_1.hdf5",
"training_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AgAu_PBED3/trn.lmdb",
"batch_size": "filter:1024",
"_comment": "that's all"
},
"validation_data": {
"systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AgAu_PBED3/val.lmdb",
"batch_size": 1,
"_comment": "that's all"
}
},
"Others_In2Se3": {
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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},
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}
},
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"_comment": "that's all"
},
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"_comment": "that's all"
}
}
},
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"_comment": "that's all"
}
}
|