atom_types;['*', 'H', 'Li', 'B', 'C', 'N', 'O', 'F', 'Na', 'Si', 'P', 'S', 'Cl', 'K', 'Ca', 'Co', 'Zn', 'Ge', 'As', 'Se', 'Br', 'Cd', 'Sn', 'Te', 'I', 'Pb']
batch_size;100
big_negative;-1000000.0
big_positive;1000000.0
block_size;1000
bondtype_to_int;{rdkit.Chem.rdchem.BondType.SINGLE: 0, rdkit.Chem.rdchem.BondType.DOUBLE: 1, rdkit.Chem.rdchem.BondType.TRIPLE: 2}
chirality;['None', 'R', 'S']
dataset_dir;/app/data/Polyinfo/
dim_edges;[166, 166, 3]
dim_f_add;[166, 26, 3, 3]
dim_f_add_p0;38844
dim_f_add_p1;234
dim_f_conn;[166, 3]
dim_f_conn_p0;498
dim_f_conn_p1;3
dim_f_term;1
dim_nodes;[166, 29]
enn_depth;4
enn_dropout_p;0.0
enn_hidden_dim;250
epochs;100
formal_charge;[-1, 0, 1]
gather_att_depth;4
gather_att_dropout_p;0.0
gather_att_hidden_dim;250
gather_emb_depth;4
gather_emb_dropout_p;0.0
gather_emb_hidden_dim;250
gather_width;100
generation_epoch;100
group_size;1000
hidden_node_features;100
ignore_H;True
imp_H;[0, 1, 2, 3]
init_lr;0.0001
int_to_bondtype;{0: rdkit.Chem.rdchem.BondType.SINGLE, 1: rdkit.Chem.rdchem.BondType.DOUBLE, 2: rdkit.Chem.rdchem.BondType.TRIPLE}
job_dir;/app/output_Polyinfo/Polyinfo_tr/job_0/
job_type;generate
lr_ramp_up_minibatches;500
lrdf;0.9999
lrdi;100
max_n_nodes;166
max_rel_lr;10
message_passes;3
message_size;100
min_rel_lr;0.05
mlp1_depth;4
mlp1_dropout_p;0.0
mlp1_hidden_dim;500
mlp2_depth;4
mlp2_dropout_p;0.0
mlp2_hidden_dim;500
model;GGNN
n_atom_types;26
n_chirality;0
n_edge_features;3
n_formal_charge;3
n_imp_H;0
n_node_features;29
n_samples;10000000
n_workers;2
ramp_up_lr;False
restart;False
sample_every;10
tensorboard_dir;/app/output_Polyinfo/tensorboard/Polyinfo_tr/job_0/
test_set;/app/data/Polyinfo/test.smi
training_set;/app/data/Polyinfo/train.smi
use_aromatic_bonds;False
use_canon;True
use_chirality;False
use_explicit_H;False
validation_set;/app/data/Polyinfo/valid.smi
weight_decay;0.0
weights_initialization;uniform