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usptomit_forward/config.yaml

@@ -1,7 +1,7 @@
-name: vaedifm_uspto50k_forward
-version: vaedifm_uspto50k_forward
+name: vaedifm_usptomit_uniform
+version: synflow_dfm_bsz1024_ldec12_400epo
 chem:
-  reaction_data_dir: ./data/uspto50k
+  reaction_data_dir: ./data/usptomit
   reaction_file_tag: data
   file_type: pickle
 data:
@@ -43,7 +43,7 @@ train:
     aroma: 1.0
     charge: 1.0
     element: 0.0
-  max_iters: 400000
+  max_iters: 4000000
   val_freq: 1000
   max_grad_norm: 5.0
   optimizer:
@@ -58,13 +58,13 @@ train:
     eta_min: 1.0e-06
     warmup_steps: 2000
   seed: 42
-  batch_size: 128
+  batch_size: 1024
   num_workers: 8
-  devices: 2
+  devices: 4
   num_nodes: 1
   num_sanity_val_steps: 1
   log_dir: ./logs
   resume: null
-  wandb_project: null
+  wandb_project: difm_usptomit
   sample_num: 1
   sample_steps: 100