|
import math
|
|
|
|
from hydra.core.config_store import ConfigStore
|
|
from dataclasses import dataclass
|
|
|
|
@dataclass
|
|
class PreProcess:
|
|
augm_size: int = 1
|
|
src_train: str = '/data/USPTO/src_train.txt'
|
|
tgt_train: str = '/data/USPTO/tgt_train.txt'
|
|
src_valid: str = '/data/USPTO/src_valid.txt'
|
|
tgt_valid: str = '/data/USPTO/tgt_valid.txt'
|
|
batch_size: int = 256
|
|
|
|
@dataclass
|
|
class ModelConfig:
|
|
dim_model: int = 512
|
|
num_encoder_layers: int = 6
|
|
num_decoder_layers: int = 6
|
|
nhead: int = 8
|
|
dropout: float = 0.1
|
|
dim_ff: int = 2048
|
|
ckpt:str = '/ckpts/Transformer/ckpt_conditional.pth'
|
|
|
|
@dataclass
|
|
class TrainConfig:
|
|
src_train: str = '/data/USPTO/src_train.txt'
|
|
tgt_train: str = '/data/USPTO/tgt_train.txt'
|
|
src_valid: str = '/data/USPTO/src_valid.txt'
|
|
tgt_valid: str = '/data/USPTO/tgt_valid.txt'
|
|
batch_size: int = 128
|
|
label_smoothing: float = 0.0
|
|
lr: float = 0.001
|
|
betas: tuple = (0.9, 0.998)
|
|
step_num: int = 500000
|
|
patience: int = 10
|
|
log_interval : int = 100
|
|
val_interval: int = 1000
|
|
save_interval: int = 10000
|
|
|
|
@dataclass
|
|
class TranslateConfig:
|
|
src_train: str = '/data/USPTO/src_train.txt'
|
|
tgt_train: str = '/data/USPTO/tgt_train.txt'
|
|
src_valid: str = '/data/USPTO/src_valid.txt'
|
|
tgt_valid: str = '/data/USPTO/tgt_valid.txt'
|
|
GCN_ckpt: str = '/ckpts/GCN/GCN.pth'
|
|
out_dir: str = '/translation'
|
|
src_test_path: str = '/data/input/test.txt'
|
|
annotated_templates: str = '/data/beamsearch_template_list.txt'
|
|
filename: str = 'test'
|
|
GCN_num_sampling: int = 10
|
|
inf_max_len: int = 256
|
|
nbest: int = 10
|
|
beam_size: int = 10
|
|
|
|
@dataclass
|
|
class GCN_TrainConfig:
|
|
train: str = '/data/USPTO/src_train.txt'
|
|
valid: str = '/data/USPTO/src_valid.txt'
|
|
test: str = '/data/USPTO/src_test.txt'
|
|
batch_size: int = 256
|
|
dim: int = 256
|
|
n_conv_hidden: int = 1
|
|
n_mlp_hidden: int = 3
|
|
dropout: float = 0.1
|
|
lr: float = 0.0004
|
|
epochs: int = 100
|
|
patience: int = 5
|
|
save_path: str = '/ckpts/GCN'
|
|
|
|
|
|
|
|
@dataclass
|
|
class MCTSConfig:
|
|
src_train: str = '/data/USPTO/src_train.txt'
|
|
tgt_train: str = '/data/USPTO/tgt_train.txt'
|
|
src_valid: str = '/data/USPTO/src_valid.txt'
|
|
tgt_valid: str = '/data/USPTO/tgt_valid.txt'
|
|
n_step: int = 200
|
|
max_depth: int = 10
|
|
in_smiles_file: str = '/data/input/init_smiles_drd2.txt'
|
|
out_dir: str = '/mcts_out'
|
|
ucb_c: float = 1/math.sqrt(2)
|
|
reward_name: str = 'DRD2'
|
|
ckpt_Transformer: str = '/ckpts/Transformer/ckpt_conditional.pth'
|
|
ckpt_GCN: str = '/ckpts/GCN/GCN.pth'
|
|
beam_width:int = 10
|
|
nbest:int = 10
|
|
exp_num_sampling:int = 10
|
|
rollout_depth:int = 2
|
|
roll_num_sampling:int = 5
|
|
|
|
@dataclass
|
|
class Config:
|
|
prep: PreProcess = PreProcess()
|
|
model: ModelConfig = ModelConfig()
|
|
train: TrainConfig = TrainConfig()
|
|
translate: TranslateConfig = TranslateConfig()
|
|
GCN_train: GCN_TrainConfig = GCN_TrainConfig()
|
|
mcts: MCTSConfig = MCTSConfig()
|
|
|
|
cs = ConfigStore.instance()
|
|
cs.store(name="config", node=Config)
|
|
|
