Upload 2 files

model/high_energy/checkpoints/config.yaml

@@ -0,0 +1,34 @@
+batch_size: 1000
+epochs: 5000
+eval_every_n_epochs: 5
+smilesmodel_finetune: False
+smilesmodel_finetune_path: ""
+fine_tune_from: ""
+log_every_n_steps: 2
+learning_rate: 1e-05
+weight_decay: 0.0001
+fp16_precision: True
+truncation: True
+
+model_config:
+  num_layer: 5
+  emb_dim: 300
+  feat_dim: 512
+  drop_ratio: 0.3
+  pool : mean
+  spec_embed_dim: 256
+  dropout: 0.1
+  layers: 3
+  embed_dim: 256
+  
+dataset:
+  s: 1
+  num_workers: 0
+  valid_size: 0.1
+  ms2_file: ""
+  smi_file: ""
+
+loss:
+  temperature: 0.1
+  use_cosine_similarity: True
+  alpha_weight: 0.75

model/high_energy/checkpoints/model.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:775c021c4dc4f20fb5d27fb2ebb5414e657f006f078d8a7dcac58da6c7ab921a
+size 21327230