Upload cfg.json

code/cfg.json

@@ -0,0 +1,39 @@
+{
+  "debug": true,
+  "dataset_path": "path_to_your_trainset.json",
+  "fptype": "morgan",
+  "valid_ratio": 0.1,
+  "batch_size": 1024,
+  "lr": 0.0002,
+  "weight_decay": 0.001,
+  "patience": 2,
+  "factor": 0.5,
+  "add_nl": true,
+  "binary_intn": false,
+  "max_mz": 1200,
+  "min_mz": 20,
+  "energy": "Energy1",
+  "epochs": 20,
+  "bin_size": 0.01,
+  "ms_embedding_dim": 138000,
+  "mol_embedding_dim": 1024,
+  "projection_layers": 1,
+  "projection_dim": 2048,
+  "tsfm_in_ms": true,
+  "tsfm_in_mol": false,
+  "tsfm_layers": 2,
+  "tsfm_heads": 8,
+  "dropout": 0.1,
+  "nmodels": 1,
+  "mol_encoder": "gnn+fp",
+  "molgnn_n_filters_list": [
+    256,
+    128,
+    256
+  ],
+  "molgnn_nhead": 8,
+  "molgnn_readout_layers": 1,
+  "seed": 55812,
+  "dev_name": "cuda:0",
+  "keep_only_best_model": true
+}