| |
| { |
| "_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": { |
| "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 |
| } |
| }, |
| "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": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Others_In2Se3_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Others_In2Se3/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Others_In2Se3/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "MPGen_OpenCSP": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/MPGen_OpenCSP_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPGen_OpenCSP/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPGen_OpenCSP/trn.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Alloy_tongqi": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Alloy_tongqi_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alloy_tongqi/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alloy_tongqi/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "SSE_ABACUS": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/SSE_ABACUS_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/SSE_ABACUS/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/SSE_ABACUS/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Hybrid_Perovskite": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Hybrid_Perovskite_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Hybrid_Perovskite/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Hybrid_Perovskite/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Electrolyte": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Electrolyte_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Electrolyte/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Electrolyte/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "ODAC23": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/ODAC23_downsample_1108_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/ODAC23/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/ODAC23/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Alex2D": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/alexandria_split_1108_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alex2D/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alex2D/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Omat24": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/Omat24_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMat24/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMat24/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "OC20M": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/OC20M_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC20M/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC20M/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "OC22": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/OC22_CALM_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC22/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC22/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Organic_Reactions": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Organic_Reactions_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Organic_Reactions/trn.lmdb", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Organic_Reactions/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "MPTrj": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/MPTrj_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPTrj/trn.lmdb", |
| "auto_prob": "prob_sys_size;0:422:0.5;422:839:0.5", |
| "batch_size": "filter:1024", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPTrj/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| } |
| }, |
| "numb_steps": 4000000, |
| "gradient_max_norm": 5.0, |
| "max_ckpt_keep": 5000, |
| "seed": 42, |
| "disp_file": "lcurve.out", |
| "disp_freq": 5000, |
| "save_freq": 20000, |
| "tensorboard": true, |
| "tensorboard_freq": 1000, |
| "tensorboard_log_dir": "tb_log", |
| "_comment": "that's all" |
| } |
| } |
|
|
| |
