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model/median_energy/checkpoints/config.yaml

@@ -1,9 +1,9 @@
 batch_size: 1000
-epochs: 3500
+epochs: 5000
 eval_every_n_epochs: 5
 smilesmodel_finetune: False
-smilesmodel_finetune_path: "/public/home/hpc212307003/molclr_cnn/nist_w2v/pretrained_gin/checkpoints/model.pth"
-fine_tune_from: "/home/xieting/graph_transformer_esa/runs/dem4_esa_4.5_20/"
+smilesmodel_finetune_path: ""
+fine_tune_from: ""
 log_every_n_steps: 2
 learning_rate: 1e-05
 weight_decay: 0.0001
@@ -25,8 +25,8 @@ dataset:
   s: 1
   num_workers: 0
   valid_size: 0.1
-  ms2_file: "/home/xieting/cl_data/hcd3_0.01test/train_hcd_posh_20.mgf"
-  smi_file: "/home/xieting/cl_data/hcd3_0.01test/train_hcd_posh_20_smi.npy"
+  ms2_file: ""
+  smi_file: ""
 
 loss:
   temperature: 0.1

model/median_energy/checkpoints/model.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:73bf22a8b3f0ad9a4cfbfa43b1a3e2efc40b6249d2c18d30269544649db0772a
+size 21327230