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import streamlit as st | |
from trainer import Trainer | |
st.title("Hello World") | |
class DrugGENConfig: | |
submodel='CrossLoss' | |
act='relu' | |
z_dim=16 | |
max_atom=45 | |
lambda_gp=1 | |
dim=128 | |
depth=1 | |
heads=8 | |
dec_depth=1 | |
dec_heads=8 | |
dec_dim=128 | |
mlp_ratio=3 | |
warm_up_steps=0 | |
dis_select='mlp' | |
init_type='normal' | |
batch_size=128 | |
epoch=50 | |
g_lr=0.00001 | |
d_lr=0.00001 | |
g2_lr=0.00001 | |
d2_lr=0.00001 | |
dropout=0. | |
dec_dropout=0. | |
n_critic=1 | |
beta1=0.9 | |
beta2=0.999 | |
resume_iters=None | |
clipping_value=2 | |
features=False | |
test_iters=10_000 | |
num_test_epoch=30_000 | |
inference_sample_num=1000 | |
num_workers=1 | |
mode="inference" | |
inference_iterations=100 | |
inf_batch_size=1 | |
protein_data_dir='data/akt' | |
drug_index='data/drug_smiles.index' | |
drug_data_dir='data/akt' | |
mol_data_dir='data' | |
log_dir='experiments/logs' | |
model_save_dir='experiments/models' | |
inference_model="" | |
sample_dir='experiments/samples' | |
result_dir="experiments/tboard_output" | |
dataset_file="chembl45_train.pt" | |
drug_dataset_file="akt_train.pt" | |
raw_file='data/chembl_train.smi' | |
drug_raw_file="data/akt_train.smi" | |
inf_dataset_file="chembl45_test.pt" | |
inf_drug_dataset_file='akt_test.pt' | |
inf_raw_file='data/chembl_test.smi' | |
inf_drug_raw_file="data/akt_test.smi" | |
log_sample_step=1000 | |
with st.spinner('Setting up the trainer class...'): | |
trainer = Trainer(DrugGENConfig()) | |
with st.spinner('Generating Molecules...'): | |
trainer.inference() | |