Model 78 uploaded

.gitattributes

@@ -47,3 +47,4 @@ Ensemble_of_models/gfm_0.229/gfm_0.229_epoch_6.pk filter=lfs diff=lfs merge=lfs
 Ensemble_of_models/gfm_0.260/gfm_0.260_epoch_5.pk filter=lfs diff=lfs merge=lfs -text
 Ensemble_of_models/gfm_0.351/gfm_0.351_epoch_2.pk filter=lfs diff=lfs merge=lfs -text
 Ensemble_of_models/gfm_0.67/gfm_0.67_epoch_20.pk filter=lfs diff=lfs merge=lfs -text
+Ensemble_of_models/gfm_0.78/gfm_0.78_epoch_18.pk filter=lfs diff=lfs merge=lfs -text

Ensemble_of_models/gfm_0.78/config.json

@@ -0,0 +1,129 @@
+{
+    "Verbosity": {
+        "level": 2
+    },
+    "NeuralNetwork": {
+        "Architecture": {
+            "model_type": "EGNN",
+            "equivariance": true,
+            "radius": 5,
+            "max_neighbours": 20,
+            "num_gaussians": 50,
+            "envelope_exponent": 5,
+            "int_emb_size": 64,
+            "basis_emb_size": 8,
+            "out_emb_size": 128,
+            "num_after_skip": 2,
+            "num_before_skip": 1,
+            "num_radial": 6,
+            "num_spherical": 7,
+            "num_filters": 126,
+            "edge_features": [
+                "length"
+            ],
+            "hidden_dim": 371,
+            "num_conv_layers": 3,
+            "output_heads": {
+                "graph": {
+                    "num_sharedlayers": 2,
+                    "dim_sharedlayers": 50,
+                    "num_headlayers": 2,
+                    "dim_headlayers": [
+                        890,
+                        890
+                    ]
+                },
+                "node": {
+                    "num_headlayers": 2,
+                    "dim_headlayers": [
+                        890,
+                        890
+                    ],
+                    "type": "mlp"
+                }
+            },
+            "task_weights": [
+                1,
+                100
+            ],
+            "output_dim": [
+                1,
+                3
+            ],
+            "output_type": [
+                "graph",
+                "node"
+            ],
+            "num_nodes": 24,
+            "input_dim": 4,
+            "pna_deg": null,
+            "edge_dim": 1,
+            "freeze_conv_layers": false,
+            "initial_bias": null,
+            "activation_function": "relu",
+            "SyncBatchNorm": false
+        },
+        "Variables_of_interest": {
+            "input_node_features": [
+                0,
+                1,
+                2,
+                3
+            ],
+            "output_names": [
+                "energy",
+                "forces"
+            ],
+            "output_index": [
+                0,
+                2
+            ],
+            "output_dim": [
+                1,
+                3
+            ],
+            "type": [
+                "graph",
+                "node"
+            ],
+            "graph_feature_names": [
+                "energy"
+            ],
+            "graph_feature_dims": [
+                1
+            ],
+            "node_feature_names": [
+                "atomic_number",
+                "cartesian_coordinates",
+                "forces"
+            ],
+            "node_feature_dims": [
+                1,
+                3,
+                3
+            ],
+            "denormalize_output": false
+        },
+        "Training": {
+            "num_epoch": 10000,
+            "EarlyStopping": true,
+            "perc_train": 0.9,
+            "loss_function_type": "mae",
+            "batch_size": 16,
+            "continue": 0,
+            "Optimizer": {
+                "type": "AdamW",
+                "learning_rate": 0.001
+            },
+            "conv_checkpointing": false,
+            "patience": 10,
+            "Checkpoint": true,
+            "checkpoint_warmup": 1
+        }
+    },
+    "Visualization": {
+        "plot_init_solution": true,
+        "plot_hist_solution": false,
+        "create_plots": true
+    }
+}

Ensemble_of_models/gfm_0.78/gfm_0.78_epoch_18.pk

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:032aa5bd327e62e4637266887499d776ff38a2508bed89ffc577aefc4be978b3
+size 52134042