Add config for thesis defense

ccsd/diffusion.py

@@ -61,13 +61,15 @@ def __init__(
         self.folder = folder
         self.comment = comment
         self.seed = seed
-        self.args = {
-            "type": type,
-            "config": config,
-            "folder": folder,
-            "comment": comment,
-            "seed": seed,
-        }
+        self.args = EasyDict(
+            {
+                "type": type,
+                "config": config,
+                "folder": folder,
+                "comment": comment,
+                "seed": seed,
+            }
+        )
 
         # Objects saved during the experiment
         self.cfg = None  # config dictionary

config/sample_qm9_CC demonstration.yaml

@@ -0,0 +1,36 @@
+# Description: Configuration file to sample from the QM9 dataset with combinatorial complexes using CCSD
+# Used for the demonstration of the code during the thesis' defense
+
+is_cc: True
+
+data:
+  data: QM9
+  dir: './data'
+  max_node_num: 9
+  min_node_val: 6
+  max_node_val: 9
+  node_label: symbol
+  min_edge_val: 1
+  max_edge_val: 3
+  edge_label: bond_type
+  d_min: 3
+  d_max: 9
+
+ckpt: ccsd_qm9_CC
+
+sampler:
+  predictor: Reverse
+  corrector: Langevin
+  snr: 0.2
+  scale_eps: 0.7
+  n_steps: 1
+
+sample:
+  # divide_batch: 4  # optional, only if RAM issue occurs
+  n_samples: 16  # param only for mol datasets
+  cc_nb_eval: 1000  # param only for cc datasets
+  use_ema: False
+  noise_removal: True
+  probability_flow: False
+  eps: 1.0e-4
+  seed: 42