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model_test.py
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# from data.gdb9_reader import load_gdb9
# from train.gdb9_trainer import train_gdb9
import numpy as np
from train.fitter import fit_qm9
from train.qm9_trainer import train_qm9
# from train.hiv_trainer import train_hiv
from train.lipop_trainer import train_lipop
from train.tox21_trainer import train_tox21
# fit_qm9(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# force_save=False,
# # special_config={'HGN_LAYERS': 20, 'DISTURB': False, 'ITERATION': 10, 'LR': 1e-3, 'DISSIPATE': False},
# model_save_path='net/server0731-nod.pt',
# tag='new_no_dissipate_0731_server',
# )
# train_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=True,
# use_pos=False,
# force_save=True,
# special_config={'LR': 10 ** -4, 'DECAY': 10 ** -5, 'ITERATION': 50},
# position_encoder_path='',
# tag='qm9_nopos'
# )
# train_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=True,
# use_pos=False,
# force_save=True,
# special_config={'LR': 10 ** -4, 'DECAY': 10 ** -4.4, 'ITERATION': 50},
# position_encoder_path='',
# tag='qm9-small_nopos2'
# )
# train_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=False,
# use_pos=False,
# force_save=False,
# special_config={'LR': 10 ** -4, 'DECAY': 10 ** -4.4, 'ITERATION': 50},
# position_encoder_path='net/test0808.pt',
# q_only=True,
# tag='test'
# )
# fit_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=True,
# force_save=True,
# special_config={'HGN_LAYERS': 20, 'TAU': 0.01, 'DISTURB': False, 'ITERATION': 10,
# 'LR': 1e-3, 'DISSIPATE': False,
# },
# model_save_path='net/test0817-mpnn.pt',
# tag='test0817-mpnn',
# mpnn_pos_encode=True,
# )
fit_qm9(use_cuda=True,
limit=2000,
use_tqdm=True,
force_save=True,
special_config={'HGN_LAYERS': 20, 'TAU': 0.01, 'DISTURB': False, 'ITERATION': 1,
'LR': 1e-3, 'DISSIPATE': True, 'LSTM': True,
},
model_save_path='net/test0821-rdkit.pt',
use_rdkit=True,
tag='test0910-rdkit',
)
fit_qm9(use_cuda=True,
limit=2000,
use_tqdm=True,
force_save=True,
special_config={'HGN_LAYERS': 20, 'TAU': 0.025, 'DISTURB': False, 'ITERATION': 10,
'LR': 1e-3, 'DISSIPATE': True, 'LSTM': True,
},
model_save_path='net/test0910.pt',
tag='test0910',
)
# fit_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=True,
# force_save=True,
# special_config={'HGN_LAYERS': 20, 'TAU': 0.01, 'DISTURB': False, 'ITERATION': 10,
# 'LR': 1e-3, 'DISSIPATE': True, 'LSTM': False,
# },
# model_save_path='net/test0821.pt',
# tag='test0821-nolstm',
# )
# train_qm9(use_cuda=True,
# limit=20000,
# use_tqdm=True,
# use_pos=False,
# force_save=True,
# special_config={'LR': 10 ** -4, 'DECAY': 10 ** -4.4, 'ITERATION': 50},
# position_encoder_path='net/test0808.pt',
# tag='qm9-small_pos'
# )
#
# train_qm9(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# use_pos=False,
# force_save=False,
# special_config={'DROPOUT': 0.5},
# position_encoder_path='net/server.pt',
# tag='qm9_dropout5_pos'
# )
# train_lipop(use_cuda=True,
# limit=-1,
# use_tqdm=True,
# force_save=True,
# position_encoder_path='net/rdkit.pt',
# tag='pos',
# )
# train_lipop(use_cuda=True,
# limit=-1,
# use_tqdm=True,
# force_save=True,
# position_encoder_path='net/test0824.pt',
# tag='test-freesolv',
# dataset='FreeSolv',
# )
# train_lipop(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# force_save=False,
# position_encoder_path='',
# tag='nopos',
# )
# train_tox21(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# force_save=True,
# position_encoder_path='net/server0731.pt',
# tag='pos',
# )
# train_tox21(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# force_save=True,
# position_encoder_path='',
# tag='nopos',
# )
# train_hiv(use_cuda=True,
# limit=-1,
# use_tqdm=False,
# # use_model='AMPNN',
# dataset='BBBP',
# )