First batch of models' parameters uploaded
Browse files- .gitattributes +13 -0
- Ensemble_of_models/gfm_0.1/config.json +131 -0
- Ensemble_of_models/gfm_0.1/gfm_0.1_epoch_15.pk +3 -0
- Ensemble_of_models/gfm_0.137/config.json +131 -0
- Ensemble_of_models/gfm_0.137/gfm_0.137_epoch_31.pk +3 -0
- Ensemble_of_models/gfm_0.147/config.json +129 -0
- Ensemble_of_models/gfm_0.147/gfm_0.147_epoch_16.pk +3 -0
- Ensemble_of_models/gfm_0.156/config.json +129 -0
- Ensemble_of_models/gfm_0.156/gfm_0.156_epoch_12.pk +3 -0
- Ensemble_of_models/gfm_0.165/config.json +129 -0
- Ensemble_of_models/gfm_0.165/gfm_0.165_epoch_28.pk +3 -0
- Ensemble_of_models/gfm_0.167/config.json +129 -0
- Ensemble_of_models/gfm_0.167/gfm_0.167_epoch_28.pk +3 -0
- Ensemble_of_models/gfm_0.171/config.json +129 -0
- Ensemble_of_models/gfm_0.171/gfm_0.171_epoch_28.pk +3 -0
- Ensemble_of_models/gfm_0.175/config.json +129 -0
- Ensemble_of_models/gfm_0.175/gfm_0.175_epoch_27.pk +3 -0
- Ensemble_of_models/gfm_0.179/config.json +129 -0
- Ensemble_of_models/gfm_0.179/gfm_0.179_epoch_29.pk +3 -0
- Ensemble_of_models/gfm_0.181/config.json +129 -0
- Ensemble_of_models/gfm_0.181/gfm_0.181_epoch_29.pk +3 -0
- Ensemble_of_models/gfm_0.229/config.json +131 -0
- Ensemble_of_models/gfm_0.229/gfm_0.229_epoch_6.pk +3 -0
- Ensemble_of_models/gfm_0.260/config.json +132 -0
- Ensemble_of_models/gfm_0.260/gfm_0.260_epoch_5.pk +3 -0
- Ensemble_of_models/gfm_0.351/config.json +132 -0
- Ensemble_of_models/gfm_0.351/gfm_0.351_epoch_2.pk +3 -0
.gitattributes
CHANGED
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@@ -33,3 +33,16 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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+
Ensemble_of_models/gfm_0.1/gfm_0.1_epoch_15.pk filter=lfs diff=lfs merge=lfs -text
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+
Ensemble_of_models/gfm_0.137/gfm_0.137_epoch_31.pk filter=lfs diff=lfs merge=lfs -text
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+
Ensemble_of_models/gfm_0.147/gfm_0.147_epoch_16.pk filter=lfs diff=lfs merge=lfs -text
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+
Ensemble_of_models/gfm_0.156/gfm_0.156_epoch_12.pk filter=lfs diff=lfs merge=lfs -text
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| 40 |
+
Ensemble_of_models/gfm_0.165/gfm_0.165_epoch_28.pk filter=lfs diff=lfs merge=lfs -text
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| 41 |
+
Ensemble_of_models/gfm_0.167/gfm_0.167_epoch_28.pk filter=lfs diff=lfs merge=lfs -text
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| 42 |
+
Ensemble_of_models/gfm_0.171/gfm_0.171_epoch_28.pk filter=lfs diff=lfs merge=lfs -text
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| 43 |
+
Ensemble_of_models/gfm_0.175/gfm_0.175_epoch_27.pk filter=lfs diff=lfs merge=lfs -text
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| 44 |
+
Ensemble_of_models/gfm_0.179/gfm_0.179_epoch_29.pk filter=lfs diff=lfs merge=lfs -text
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| 45 |
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Ensemble_of_models/gfm_0.181/gfm_0.181_epoch_29.pk filter=lfs diff=lfs merge=lfs -text
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| 46 |
+
Ensemble_of_models/gfm_0.229/gfm_0.229_epoch_6.pk filter=lfs diff=lfs merge=lfs -text
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| 47 |
+
Ensemble_of_models/gfm_0.260/gfm_0.260_epoch_5.pk filter=lfs diff=lfs merge=lfs -text
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| 48 |
+
Ensemble_of_models/gfm_0.351/gfm_0.351_epoch_2.pk filter=lfs diff=lfs merge=lfs -text
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Ensemble_of_models/gfm_0.1/config.json
ADDED
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@@ -0,0 +1,131 @@
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{
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"Verbosity": {
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"level": 2
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| 4 |
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},
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| 5 |
+
"NeuralNetwork": {
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| 6 |
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"Architecture": {
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| 7 |
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"model_type": "EGNN",
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| 8 |
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"equivariance": true,
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| 9 |
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"radius": 5,
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| 10 |
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"max_neighbours": 20,
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| 11 |
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"num_gaussians": 50,
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| 12 |
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"envelope_exponent": 5,
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| 13 |
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"int_emb_size": 64,
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| 14 |
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"basis_emb_size": 8,
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| 15 |
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"out_emb_size": 128,
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| 16 |
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"num_after_skip": 2,
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| 17 |
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"num_before_skip": 1,
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| 18 |
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"num_radial": 6,
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| 19 |
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"num_spherical": 7,
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| 20 |
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"num_filters": 126,
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| 21 |
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"edge_features": [
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"length"
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],
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"hidden_dim": 364,
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| 25 |
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"num_conv_layers": 4,
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"output_heads": {
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"graph": {
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"num_sharedlayers": 2,
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"dim_sharedlayers": 50,
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"num_headlayers": 3,
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"dim_headlayers": [
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]
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},
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"node": {
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"num_headlayers": 3,
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"dim_headlayers": [
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913,
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913,
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913
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],
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"type": "mlp"
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}
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},
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"task_weights": [
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],
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"output_dim": [
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],
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"output_type": [
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"graph",
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"node"
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| 58 |
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],
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| 59 |
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"num_nodes": 24,
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| 60 |
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"input_dim": 4,
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"pna_deg": null,
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| 62 |
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"edge_dim": 1,
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| 63 |
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"freeze_conv_layers": false,
|
| 64 |
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"initial_bias": null,
|
| 65 |
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"activation_function": "relu",
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| 66 |
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"SyncBatchNorm": false
|
| 67 |
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},
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| 68 |
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"Variables_of_interest": {
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| 69 |
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"input_node_features": [
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| 70 |
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"output_names": [
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"energy",
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| 77 |
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"forces"
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],
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"output_index": [
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"output_dim": [
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],
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"type": [
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"graph",
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"node"
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| 91 |
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"graph_feature_names": [
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"energy"
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| 93 |
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],
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"graph_feature_dims": [
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],
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"node_feature_names": [
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"cartesian_coordinates",
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| 101 |
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"node_feature_dims": [
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],
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"denormalize_output": false
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| 108 |
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},
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| 109 |
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"Training": {
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| 110 |
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"num_epoch": 10000,
|
| 111 |
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"EarlyStopping": true,
|
| 112 |
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"perc_train": 0.9,
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| 113 |
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"loss_function_type": "mae",
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| 114 |
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"batch_size": 19,
|
| 115 |
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"continue": 0,
|
| 116 |
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"Optimizer": {
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| 117 |
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"type": "AdamW",
|
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"learning_rate": 0.001
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},
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"conv_checkpointing": false,
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"patience": 10,
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"Checkpoint": true,
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"checkpoint_warmup": 1
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}
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},
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| 126 |
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"Visualization": {
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"plot_init_solution": true,
|
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"plot_hist_solution": false,
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| 129 |
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"create_plots": true
|
| 130 |
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}
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| 131 |
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}
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Ensemble_of_models/gfm_0.1/gfm_0.1_epoch_15.pk
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:3cfa8ddc46c99625a130163ad0a701f376b29ab04df787792e71beee19b0721b
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| 3 |
+
size 83324290
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Ensemble_of_models/gfm_0.137/config.json
ADDED
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@@ -0,0 +1,131 @@
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+
{
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"Verbosity": {
|
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"level": 2
|
| 4 |
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},
|
| 5 |
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"NeuralNetwork": {
|
| 6 |
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|
| 7 |
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"model_type": "EGNN",
|
| 8 |
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"equivariance": true,
|
| 9 |
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"radius": 5,
|
| 10 |
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|
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|
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|
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"int_emb_size": 64,
|
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|
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|
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|
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"num_before_skip": 1,
|
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|
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"num_spherical": 7,
|
| 20 |
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"num_filters": 126,
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| 21 |
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"hidden_dim": 364,
|
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|
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956,
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],
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"type": "mlp"
|
| 45 |
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}
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| 46 |
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},
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"task_weights": [
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],
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"num_nodes": 24,
|
| 60 |
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|
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"edge_dim": 1,
|
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"freeze_conv_layers": false,
|
| 64 |
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"initial_bias": null,
|
| 65 |
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"activation_function": "relu",
|
| 66 |
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"SyncBatchNorm": false
|
| 67 |
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|
| 68 |
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"Variables_of_interest": {
|
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"input_node_features": [
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"output_names": [
|
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|
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|
| 78 |
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],
|
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Ensemble_of_models/gfm_0.137/gfm_0.137_epoch_31.pk
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size 65043994
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Ensemble_of_models/gfm_0.147/config.json
ADDED
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Ensemble_of_models/gfm_0.147/gfm_0.147_epoch_16.pk
ADDED
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size 54756310
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Ensemble_of_models/gfm_0.156/config.json
ADDED
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@@ -0,0 +1,129 @@
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Ensemble_of_models/gfm_0.165/config.json
ADDED
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Ensemble_of_models/gfm_0.165/gfm_0.165_epoch_28.pk
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size 44684298
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Ensemble_of_models/gfm_0.167/config.json
ADDED
|
@@ -0,0 +1,129 @@
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Ensemble_of_models/gfm_0.167/gfm_0.167_epoch_28.pk
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size 43740810
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Ensemble_of_models/gfm_0.171/config.json
ADDED
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@@ -0,0 +1,129 @@
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size 43788042
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Ensemble_of_models/gfm_0.175/config.json
ADDED
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@@ -0,0 +1,129 @@
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Ensemble_of_models/gfm_0.179/config.json
ADDED
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@@ -0,0 +1,129 @@
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Ensemble_of_models/gfm_0.181/config.json
ADDED
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@@ -0,0 +1,129 @@
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Ensemble_of_models/gfm_0.181/gfm_0.181_epoch_29.pk
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version https://git-lfs.github.com/spec/v1
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size 40887306
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Ensemble_of_models/gfm_0.229/config.json
ADDED
|
@@ -0,0 +1,131 @@
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Ensemble_of_models/gfm_0.260/config.json
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Ensemble_of_models/gfm_0.260/gfm_0.260_epoch_5.pk
ADDED
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@@ -0,0 +1,3 @@
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size 264865530
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Ensemble_of_models/gfm_0.351/config.json
ADDED
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@@ -0,0 +1,132 @@
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"type": [
|
| 88 |
+
"graph",
|
| 89 |
+
"node"
|
| 90 |
+
],
|
| 91 |
+
"graph_feature_names": [
|
| 92 |
+
"energy"
|
| 93 |
+
],
|
| 94 |
+
"graph_feature_dims": [
|
| 95 |
+
1
|
| 96 |
+
],
|
| 97 |
+
"node_feature_names": [
|
| 98 |
+
"atomic_number",
|
| 99 |
+
"cartesian_coordinates",
|
| 100 |
+
"forces"
|
| 101 |
+
],
|
| 102 |
+
"node_feature_dims": [
|
| 103 |
+
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|
| 104 |
+
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|
| 105 |
+
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|
| 106 |
+
],
|
| 107 |
+
"denormalize_output": false
|
| 108 |
+
},
|
| 109 |
+
"Training": {
|
| 110 |
+
"num_epoch": 10000,
|
| 111 |
+
"EarlyStopping": true,
|
| 112 |
+
"perc_train": 0.9,
|
| 113 |
+
"loss_function_type": "mae",
|
| 114 |
+
"batch_size": 19,
|
| 115 |
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"continue": 0,
|
| 116 |
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"Optimizer": {
|
| 117 |
+
"type": "AdamW",
|
| 118 |
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"learning_rate": 0.001
|
| 119 |
+
},
|
| 120 |
+
"conv_checkpointing": false,
|
| 121 |
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"patience": 10,
|
| 122 |
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"Checkpoint": true,
|
| 123 |
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"checkpoint_warmup": 1,
|
| 124 |
+
"epoch_start": 9
|
| 125 |
+
}
|
| 126 |
+
},
|
| 127 |
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"Visualization": {
|
| 128 |
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"plot_init_solution": true,
|
| 129 |
+
"plot_hist_solution": false,
|
| 130 |
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"create_plots": true
|
| 131 |
+
}
|
| 132 |
+
}
|
Ensemble_of_models/gfm_0.351/gfm_0.351_epoch_2.pk
ADDED
|
@@ -0,0 +1,3 @@
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|
|
|
|
|
|
|
|
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|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:20a8b8e6741e9aed90507b54957d32c0e48331058f6e1ee8b95e105a8a6630b2
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| 3 |
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size 171981882
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