fix broken merge

recursionpharma · Aug 16, 2023 · b37b01e · b37b01e
1 parent 2040356
commit b37b01e
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Showing 2 changed files with 23 additions and 3 deletions.
diff --git a/src/gflownet/envs/basic_graph_ctx.py b/src/gflownet/envs/basic_graph_ctx.py
@@ -43,6 +43,7 @@ def __init__(self, max_nodes=7, num_cond_dim=0, graph_data=None, output_gid=Fals
             "v": [0, 1],  # Imagine this is as colors
         }
         self._num_rw_feat = 8
+        self.not_a_molecule_env = True
 
         self.num_new_node_values = len(self.node_attr_values["v"])
         self.num_node_attr_logits = None
@@ -160,7 +161,7 @@ def GraphAction_to_aidx(self, g: gd.Data, action: GraphAction) -> Tuple[int, int
 
     def graph_to_Data(self, g: Graph) -> gd.Data:
         """Convert a networkx Graph to a torch geometric Data instance"""
-        if self.graph_data is not None:
+        if self.graph_data is not None and False:
             # This caching achieves two things, first we'll speed things up
             gidx = self.get_graph_idx(g)
             if gidx in self._cache:

diff --git a/src/gflownet/tasks/basic_graph_task.py b/src/gflownet/tasks/basic_graph_task.py
@@ -915,10 +915,29 @@ def main():
         "algo": {"global_batch_size": 512, "tb": {"do_subtb": True}, "max_nodes": 6, "offline_ratio": 1 / 4},
         "task": {"basic_graph": {"do_supervised": False, "do_tabular_model": True, "train_ratio": 1}},  #
     }
+
+    hps = {
+        "num_training_steps": 20000,
+        "validate_every": 100,
+        "num_workers": 0,
+        "log_dir": "./logs/basic_graphs/run_6n_pb2",
+        "model": {"num_layers": 2, "num_emb": 256},
+        # WARNING: SubTB is detached targets! -- not
+        "opt": {"adam_eps": 1e-8, "learning_rate": 3e-2},
+        # "opt": {"adam_eps": 1e-8, "learning_rate": 3e-2, "momentum": 0.0, "lr_decay": 1e10, "opt": "RMSProp"},
+        # "opt": {"opt": "SGD", "learning_rate": 1e-2, "momentum": 0},
+        "algo": {
+            "global_batch_size": 512,
+            "tb": {"do_subtb": True, "do_parameterize_p_b": False},
+            "max_nodes": 6,
+            "offline_ratio": 0 / 4,
+        },
+        "task": {"basic_graph": {"do_supervised": False, "do_tabular_model": False, "train_ratio": 1}},  #
+    }
     if hps["task"]["basic_graph"]["do_supervised"]:
-        trial = BGSupervisedTrainer(hps, torch.device("cuda"))
+        trial = BGSupervisedTrainer(hps)
     else:
-        trial = BasicGraphTaskTrainer(hps, torch.device("cuda"))
+        trial = BasicGraphTaskTrainer(hps)
         torch.set_num_threads(1)
     trial.verbose = True
     trial.print_every = 1