Philipp Hoellmer
commited on
Commit
·
24fd3df
1
Parent(s):
2793b9e
Updated configuration files
Browse files- EncDec-ODE-Gamma/train.yaml +19 -27
- EncDec-SDE-Gamma/train.yaml +19 -27
- Linear-ODE-Gamma/train.yaml +19 -27
- Linear-ODE/train.yaml +18 -26
- Linear-SDE-Gamma/train.yaml +19 -27
- Trig-ODE-Gamma/train.yaml +19 -27
- Trig-ODE/train.yaml +19 -27
- Trig-SDE-Gamma/train.yaml +19 -27
- VESBD-ODE/train.yaml +19 -28
- VPSBD-ODE/train.yaml +19 -28
- VPSBD-SDE/train.yaml +19 -28
EncDec-ODE-Gamma/train.yaml
CHANGED
|
@@ -58,15 +58,16 @@ model:
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| 58 |
cell_loss_b: 0.12351464867571432
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cell_loss_z: 0.18729310000209468
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| 60 |
sampler:
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-
class_path: omg.sampler.
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| 62 |
init_args:
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| 63 |
-
pos_distribution:
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-
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-
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init_args:
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dataset_name: mpts_52
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species_distribution:
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class_path: omg.sampler.
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model:
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class_path: omg.model.model.Model
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| 72 |
init_args:
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@@ -85,32 +86,23 @@ model:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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class_path: omg.datamodule.
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| 89 |
init_args:
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-
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| 91 |
-
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| 92 |
-
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| 93 |
-
lmdb_paths:
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| 94 |
-
- "data/mpts_52/train.lmdb"
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| 95 |
-
niggli: False
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| 96 |
val_dataset:
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| 97 |
-
class_path: omg.datamodule.
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| 98 |
init_args:
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| 99 |
-
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| 100 |
-
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| 101 |
-
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| 102 |
-
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-
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| 104 |
-
niggli: False
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| 105 |
-
predict_dataset:
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| 106 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
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| 107 |
init_args:
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| 108 |
-
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| 109 |
-
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| 110 |
-
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| 111 |
-
lmdb_paths:
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| 112 |
-
- "data/mpts_52/test.lmdb"
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| 113 |
-
niggli: False
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| 114 |
batch_size: 256
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| 115 |
num_workers: 4
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| 116 |
pin_memory: True
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| 58 |
cell_loss_b: 0.12351464867571432
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| 59 |
cell_loss_z: 0.18729310000209468
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| 60 |
sampler:
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| 61 |
+
class_path: omg.sampler.IndependentSampler
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| 62 |
init_args:
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| 63 |
+
pos_distribution:
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| 64 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
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| 65 |
+
cell_distribution:
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| 66 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
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| 67 |
init_args:
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| 68 |
dataset_name: mpts_52
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species_distribution:
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+
class_path: omg.sampler.species_distributions.MirrorSpecies
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| 71 |
model:
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class_path: omg.model.model.Model
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init_args:
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| 86 |
dataset_name: "mpts_52"
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data:
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train_dataset:
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| 89 |
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class_path: omg.datamodule.StructureDataset
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| 90 |
init_args:
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| 91 |
+
file_path: "data/mpts_52/train.lmdb"
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| 92 |
+
lazy_storage: False
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| 93 |
+
niggli_reduce: False
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val_dataset:
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class_path: omg.datamodule.StructureDataset
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| 96 |
init_args:
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| 97 |
+
file_path: "data/mpts_52/val.lmdb"
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| 98 |
+
lazy_storage: False
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| 99 |
+
niggli_reduce: False
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| 100 |
+
pred_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/test.lmdb"
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| 104 |
+
lazy_storage: False
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+
niggli_reduce: False
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batch_size: 256
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num_workers: 4
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pin_memory: True
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EncDec-SDE-Gamma/train.yaml
CHANGED
|
@@ -58,15 +58,16 @@ model:
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pos_loss_z: 0.3794040725288834
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| 59 |
cell_loss_b: 0.00628692323933625
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| 60 |
sampler:
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| 61 |
-
class_path: omg.sampler.
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| 62 |
init_args:
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| 63 |
-
pos_distribution:
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| 64 |
-
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| 65 |
-
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init_args:
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dataset_name: mpts_52
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species_distribution:
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-
class_path: omg.sampler.
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model:
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class_path: omg.model.model.Model
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| 72 |
init_args:
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@@ -85,32 +86,23 @@ model:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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-
class_path: omg.datamodule.
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init_args:
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-
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| 91 |
-
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-
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| 93 |
-
lmdb_paths:
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| 94 |
-
- "data/mpts_52/train.lmdb"
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-
niggli: False
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val_dataset:
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-
class_path: omg.datamodule.
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init_args:
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-
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| 100 |
-
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| 101 |
-
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| 102 |
-
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-
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-
niggli: False
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-
predict_dataset:
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-
class_path: omg.datamodule.dataloader.OMGTorchDataset
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| 107 |
init_args:
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-
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| 109 |
-
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-
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-
lmdb_paths:
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-
- "data/mpts_52/test.lmdb"
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-
niggli: False
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batch_size: 32
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num_workers: 4
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pin_memory: True
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pos_loss_z: 0.3794040725288834
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| 59 |
cell_loss_b: 0.00628692323933625
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| 60 |
sampler:
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| 61 |
+
class_path: omg.sampler.IndependentSampler
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| 62 |
init_args:
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| 63 |
+
pos_distribution:
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| 64 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
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| 65 |
+
cell_distribution:
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| 66 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
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| 67 |
init_args:
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| 68 |
dataset_name: mpts_52
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species_distribution:
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+
class_path: omg.sampler.species_distributions.MirrorSpecies
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model:
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class_path: omg.model.model.Model
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init_args:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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| 89 |
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class_path: omg.datamodule.StructureDataset
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| 90 |
init_args:
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+
file_path: "data/mpts_52/train.lmdb"
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| 92 |
+
lazy_storage: False
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+
niggli_reduce: False
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val_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/val.lmdb"
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| 98 |
+
lazy_storage: False
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| 99 |
+
niggli_reduce: False
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+
pred_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/test.lmdb"
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+
lazy_storage: False
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+
niggli_reduce: False
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batch_size: 32
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num_workers: 4
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pin_memory: True
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Linear-ODE-Gamma/train.yaml
CHANGED
|
@@ -45,15 +45,16 @@ model:
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pos_loss_b: 0.9976417941296929
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| 46 |
cell_loss_b: 0.002358205870307133
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| 47 |
sampler:
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| 48 |
-
class_path: omg.sampler.
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| 49 |
init_args:
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| 50 |
-
pos_distribution:
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-
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| 52 |
-
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init_args:
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dataset_name: mpts_52
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species_distribution:
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-
class_path: omg.sampler.
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model:
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class_path: omg.model.model.Model
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| 59 |
init_args:
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@@ -72,32 +73,23 @@ model:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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-
class_path: omg.datamodule.
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| 76 |
init_args:
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| 77 |
-
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| 78 |
-
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-
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| 80 |
-
lmdb_paths:
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| 81 |
-
- "data/mpts_52/train.lmdb"
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| 82 |
-
niggli: False
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| 83 |
val_dataset:
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| 84 |
-
class_path: omg.datamodule.
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| 85 |
init_args:
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| 86 |
-
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| 87 |
-
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| 88 |
-
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| 89 |
-
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-
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-
niggli: False
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| 92 |
-
predict_dataset:
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-
class_path: omg.datamodule.dataloader.OMGTorchDataset
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| 94 |
init_args:
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-
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| 96 |
-
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-
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-
lmdb_paths:
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-
- "data/mpts_52/test.lmdb"
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-
niggli: False
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batch_size: 128
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num_workers: 4
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pin_memory: True
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pos_loss_b: 0.9976417941296929
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| 46 |
cell_loss_b: 0.002358205870307133
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| 47 |
sampler:
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+
class_path: omg.sampler.IndependentSampler
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| 49 |
init_args:
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| 50 |
+
pos_distribution:
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+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
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| 52 |
+
cell_distribution:
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+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
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| 54 |
init_args:
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dataset_name: mpts_52
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species_distribution:
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+
class_path: omg.sampler.species_distributions.MirrorSpecies
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model:
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class_path: omg.model.model.Model
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init_args:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/train.lmdb"
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+
lazy_storage: False
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+
niggli_reduce: False
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val_dataset:
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class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/val.lmdb"
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| 85 |
+
lazy_storage: False
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| 86 |
+
niggli_reduce: False
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+
pred_dataset:
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class_path: omg.datamodule.StructureDataset
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init_args:
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file_path: "data/mpts_52/test.lmdb"
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+
lazy_storage: False
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+
niggli_reduce: False
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batch_size: 128
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num_workers: 4
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pin_memory: True
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Linear-ODE/train.yaml
CHANGED
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@@ -39,15 +39,16 @@ model:
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pos_loss_b: 0.9983149306572928
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cell_loss_b: 0.0016850693427072152
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sampler:
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-
class_path: omg.sampler.
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init_args:
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-
pos_distribution:
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cell_distribution:
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-
class_path: omg.sampler.
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init_args:
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dataset_name: mpts_52
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species_distribution:
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-
class_path: omg.sampler.
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model:
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class_path: omg.model.model.Model
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init_args:
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@@ -65,32 +66,23 @@ model:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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-
class_path: omg.datamodule.
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init_args:
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-
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-
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-
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-
lmdb_paths:
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-
- "data/mpts_52/train.lmdb"
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-
niggli: False
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val_dataset:
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-
class_path: omg.datamodule.
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init_args:
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-
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-
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-
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-
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-
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-
niggli: False
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-
predict_dataset:
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-
class_path: omg.datamodule.dataloader.OMGTorchDataset
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init_args:
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-
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-
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-
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-
lmdb_paths:
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-
- "data/mpts_52/test.lmdb"
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-
niggli: False
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batch_size: 512
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num_workers: 4
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pin_memory: True
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pos_loss_b: 0.9983149306572928
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| 40 |
cell_loss_b: 0.0016850693427072152
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sampler:
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+
class_path: omg.sampler.IndependentSampler
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| 43 |
init_args:
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| 44 |
+
pos_distribution:
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| 45 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
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cell_distribution:
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+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
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| 48 |
init_args:
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dataset_name: mpts_52
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species_distribution:
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+
class_path: omg.sampler.species_distributions.MirrorSpecies
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model:
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class_path: omg.model.model.Model
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init_args:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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+
class_path: omg.datamodule.StructureDataset
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| 70 |
init_args:
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+
file_path: "data/mpts_52/train.lmdb"
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| 72 |
+
lazy_storage: False
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+
niggli_reduce: False
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val_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/val.lmdb"
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| 78 |
+
lazy_storage: False
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| 79 |
+
niggli_reduce: False
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+
pred_dataset:
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+
class_path: omg.datamodule.StructureDataset
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init_args:
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+
file_path: "data/mpts_52/test.lmdb"
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+
lazy_storage: False
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+
niggli_reduce: False
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batch_size: 512
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num_workers: 4
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pin_memory: True
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Linear-SDE-Gamma/train.yaml
CHANGED
|
@@ -59,15 +59,16 @@ model:
|
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cell_loss_b: 0.06421063793348068
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cell_loss_z: 0.013089519213909303
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| 61 |
sampler:
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-
class_path: omg.sampler.
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init_args:
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-
pos_distribution:
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-
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-
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init_args:
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dataset_name: mpts_52
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species_distribution:
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-
class_path: omg.sampler.
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model:
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class_path: omg.model.model.Model
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init_args:
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@@ -86,32 +87,23 @@ model:
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dataset_name: "mpts_52"
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data:
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train_dataset:
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-
class_path: omg.datamodule.
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init_args:
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-
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-
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-
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-
lmdb_paths:
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| 95 |
-
- "data/mpts_52/train.lmdb"
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-
niggli: False
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| 97 |
val_dataset:
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| 98 |
-
class_path: omg.datamodule.
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init_args:
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-
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-
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-
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-
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-
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-
niggli: False
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-
predict_dataset:
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-
class_path: omg.datamodule.dataloader.OMGTorchDataset
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| 108 |
init_args:
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| 109 |
-
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-
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-
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-
lmdb_paths:
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| 113 |
-
- "data/mpts_52/test.lmdb"
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-
niggli: False
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batch_size: 256
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num_workers: 4
|
| 117 |
pin_memory: True
|
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| 59 |
cell_loss_b: 0.06421063793348068
|
| 60 |
cell_loss_z: 0.013089519213909303
|
| 61 |
sampler:
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| 62 |
+
class_path: omg.sampler.IndependentSampler
|
| 63 |
init_args:
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| 64 |
+
pos_distribution:
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| 65 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
|
| 66 |
+
cell_distribution:
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| 67 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 68 |
init_args:
|
| 69 |
dataset_name: mpts_52
|
| 70 |
species_distribution:
|
| 71 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 72 |
model:
|
| 73 |
class_path: omg.model.model.Model
|
| 74 |
init_args:
|
|
|
|
| 87 |
dataset_name: "mpts_52"
|
| 88 |
data:
|
| 89 |
train_dataset:
|
| 90 |
+
class_path: omg.datamodule.StructureDataset
|
| 91 |
init_args:
|
| 92 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 93 |
+
lazy_storage: False
|
| 94 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 95 |
val_dataset:
|
| 96 |
+
class_path: omg.datamodule.StructureDataset
|
| 97 |
init_args:
|
| 98 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 99 |
+
lazy_storage: False
|
| 100 |
+
niggli_reduce: False
|
| 101 |
+
pred_dataset:
|
| 102 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 103 |
init_args:
|
| 104 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 105 |
+
lazy_storage: False
|
| 106 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 107 |
batch_size: 256
|
| 108 |
num_workers: 4
|
| 109 |
pin_memory: True
|
Trig-ODE-Gamma/train.yaml
CHANGED
|
@@ -52,15 +52,16 @@ model:
|
|
| 52 |
cell_loss_b: 0.01673796318800159
|
| 53 |
cell_loss_z: 0.0002467279093394523
|
| 54 |
sampler:
|
| 55 |
-
class_path: omg.sampler.
|
| 56 |
init_args:
|
| 57 |
-
pos_distribution:
|
| 58 |
-
|
| 59 |
-
|
|
|
|
| 60 |
init_args:
|
| 61 |
dataset_name: mpts_52
|
| 62 |
species_distribution:
|
| 63 |
-
class_path: omg.sampler.
|
| 64 |
model:
|
| 65 |
class_path: omg.model.model.Model
|
| 66 |
init_args:
|
|
@@ -79,32 +80,23 @@ model:
|
|
| 79 |
dataset_name: "mpts_52"
|
| 80 |
data:
|
| 81 |
train_dataset:
|
| 82 |
-
class_path: omg.datamodule.
|
| 83 |
init_args:
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
|
| 87 |
-
lmdb_paths:
|
| 88 |
-
- "data/mpts_52/train.lmdb"
|
| 89 |
-
niggli: False
|
| 90 |
val_dataset:
|
| 91 |
-
class_path: omg.datamodule.
|
| 92 |
init_args:
|
| 93 |
-
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
niggli: False
|
| 99 |
-
predict_dataset:
|
| 100 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 101 |
init_args:
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
|
| 105 |
-
lmdb_paths:
|
| 106 |
-
- "data/mpts_52/test.lmdb"
|
| 107 |
-
niggli: False
|
| 108 |
batch_size: 32
|
| 109 |
num_workers: 4
|
| 110 |
pin_memory: True
|
|
|
|
| 52 |
cell_loss_b: 0.01673796318800159
|
| 53 |
cell_loss_z: 0.0002467279093394523
|
| 54 |
sampler:
|
| 55 |
+
class_path: omg.sampler.IndependentSampler
|
| 56 |
init_args:
|
| 57 |
+
pos_distribution:
|
| 58 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
|
| 59 |
+
cell_distribution:
|
| 60 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 61 |
init_args:
|
| 62 |
dataset_name: mpts_52
|
| 63 |
species_distribution:
|
| 64 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 65 |
model:
|
| 66 |
class_path: omg.model.model.Model
|
| 67 |
init_args:
|
|
|
|
| 80 |
dataset_name: "mpts_52"
|
| 81 |
data:
|
| 82 |
train_dataset:
|
| 83 |
+
class_path: omg.datamodule.StructureDataset
|
| 84 |
init_args:
|
| 85 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 86 |
+
lazy_storage: False
|
| 87 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 88 |
val_dataset:
|
| 89 |
+
class_path: omg.datamodule.StructureDataset
|
| 90 |
init_args:
|
| 91 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 92 |
+
lazy_storage: False
|
| 93 |
+
niggli_reduce: False
|
| 94 |
+
pred_dataset:
|
| 95 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 96 |
init_args:
|
| 97 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 98 |
+
lazy_storage: False
|
| 99 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 100 |
batch_size: 32
|
| 101 |
num_workers: 4
|
| 102 |
pin_memory: True
|
Trig-ODE/train.yaml
CHANGED
|
@@ -55,15 +55,16 @@ model:
|
|
| 55 |
cell_loss_b: 0.002271914623580616
|
| 56 |
cell_loss_z: 0.0009825373082248405
|
| 57 |
sampler:
|
| 58 |
-
class_path: omg.sampler.
|
| 59 |
init_args:
|
| 60 |
-
pos_distribution:
|
| 61 |
-
|
| 62 |
-
|
|
|
|
| 63 |
init_args:
|
| 64 |
dataset_name: mpts_52
|
| 65 |
species_distribution:
|
| 66 |
-
class_path: omg.sampler.
|
| 67 |
model:
|
| 68 |
class_path: omg.model.model.Model
|
| 69 |
init_args:
|
|
@@ -82,32 +83,23 @@ model:
|
|
| 82 |
dataset_name: "mpts_52"
|
| 83 |
data:
|
| 84 |
train_dataset:
|
| 85 |
-
class_path: omg.datamodule.
|
| 86 |
init_args:
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
lmdb_paths:
|
| 91 |
-
- "data/mpts_52/train.lmdb"
|
| 92 |
-
niggli: False
|
| 93 |
val_dataset:
|
| 94 |
-
class_path: omg.datamodule.
|
| 95 |
init_args:
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
niggli: False
|
| 102 |
-
predict_dataset:
|
| 103 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 104 |
init_args:
|
| 105 |
-
|
| 106 |
-
|
| 107 |
-
|
| 108 |
-
lmdb_paths:
|
| 109 |
-
- "data/mpts_52/test.lmdb"
|
| 110 |
-
niggli: False
|
| 111 |
batch_size: 32
|
| 112 |
num_workers: 4
|
| 113 |
pin_memory: True
|
|
|
|
| 55 |
cell_loss_b: 0.002271914623580616
|
| 56 |
cell_loss_z: 0.0009825373082248405
|
| 57 |
sampler:
|
| 58 |
+
class_path: omg.sampler.IndependentSampler
|
| 59 |
init_args:
|
| 60 |
+
pos_distribution:
|
| 61 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
|
| 62 |
+
cell_distribution:
|
| 63 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 64 |
init_args:
|
| 65 |
dataset_name: mpts_52
|
| 66 |
species_distribution:
|
| 67 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 68 |
model:
|
| 69 |
class_path: omg.model.model.Model
|
| 70 |
init_args:
|
|
|
|
| 83 |
dataset_name: "mpts_52"
|
| 84 |
data:
|
| 85 |
train_dataset:
|
| 86 |
+
class_path: omg.datamodule.StructureDataset
|
| 87 |
init_args:
|
| 88 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 89 |
+
lazy_storage: False
|
| 90 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 91 |
val_dataset:
|
| 92 |
+
class_path: omg.datamodule.StructureDataset
|
| 93 |
init_args:
|
| 94 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 95 |
+
lazy_storage: False
|
| 96 |
+
niggli_reduce: False
|
| 97 |
+
pred_dataset:
|
| 98 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 99 |
init_args:
|
| 100 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 101 |
+
lazy_storage: False
|
| 102 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 103 |
batch_size: 32
|
| 104 |
num_workers: 4
|
| 105 |
pin_memory: True
|
Trig-SDE-Gamma/train.yaml
CHANGED
|
@@ -49,15 +49,16 @@ model:
|
|
| 49 |
pos_loss_z: 0.7231540118244248
|
| 50 |
cell_loss_b: 0.030073250565331323
|
| 51 |
sampler:
|
| 52 |
-
class_path: omg.sampler.
|
| 53 |
init_args:
|
| 54 |
-
pos_distribution:
|
| 55 |
-
|
| 56 |
-
|
|
|
|
| 57 |
init_args:
|
| 58 |
dataset_name: mpts_52
|
| 59 |
species_distribution:
|
| 60 |
-
class_path: omg.sampler.
|
| 61 |
model:
|
| 62 |
class_path: omg.model.model.Model
|
| 63 |
init_args:
|
|
@@ -76,32 +77,23 @@ model:
|
|
| 76 |
dataset_name: "mpts_52"
|
| 77 |
data:
|
| 78 |
train_dataset:
|
| 79 |
-
class_path: omg.datamodule.
|
| 80 |
init_args:
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
|
| 84 |
-
lmdb_paths:
|
| 85 |
-
- "data/mpts_52/train.lmdb"
|
| 86 |
-
niggli: False
|
| 87 |
val_dataset:
|
| 88 |
-
class_path: omg.datamodule.
|
| 89 |
init_args:
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
|
| 95 |
-
niggli: False
|
| 96 |
-
predict_dataset:
|
| 97 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 98 |
init_args:
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
|
| 102 |
-
lmdb_paths:
|
| 103 |
-
- "data/mpts_52/test.lmdb"
|
| 104 |
-
niggli: False
|
| 105 |
batch_size: 32
|
| 106 |
num_workers: 4
|
| 107 |
pin_memory: True
|
|
|
|
| 49 |
pos_loss_z: 0.7231540118244248
|
| 50 |
cell_loss_b: 0.030073250565331323
|
| 51 |
sampler:
|
| 52 |
+
class_path: omg.sampler.IndependentSampler
|
| 53 |
init_args:
|
| 54 |
+
pos_distribution:
|
| 55 |
+
class_path: omg.sampler.position_distributions.UniformPositionDistribution
|
| 56 |
+
cell_distribution:
|
| 57 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 58 |
init_args:
|
| 59 |
dataset_name: mpts_52
|
| 60 |
species_distribution:
|
| 61 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 62 |
model:
|
| 63 |
class_path: omg.model.model.Model
|
| 64 |
init_args:
|
|
|
|
| 77 |
dataset_name: "mpts_52"
|
| 78 |
data:
|
| 79 |
train_dataset:
|
| 80 |
+
class_path: omg.datamodule.StructureDataset
|
| 81 |
init_args:
|
| 82 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 83 |
+
lazy_storage: False
|
| 84 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 85 |
val_dataset:
|
| 86 |
+
class_path: omg.datamodule.StructureDataset
|
| 87 |
init_args:
|
| 88 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 89 |
+
lazy_storage: False
|
| 90 |
+
niggli_reduce: False
|
| 91 |
+
pred_dataset:
|
| 92 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 93 |
init_args:
|
| 94 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 95 |
+
lazy_storage: False
|
| 96 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 97 |
batch_size: 32
|
| 98 |
num_workers: 4
|
| 99 |
pin_memory: True
|
VESBD-ODE/train.yaml
CHANGED
|
@@ -56,18 +56,18 @@ model:
|
|
| 56 |
cell_loss_b: 0.0005256953168558359
|
| 57 |
cell_loss_z: 0.018167569523307267
|
| 58 |
sampler:
|
| 59 |
-
class_path: omg.sampler.
|
| 60 |
init_args:
|
| 61 |
-
pos_distribution:
|
| 62 |
-
class_path: omg.sampler.
|
| 63 |
init_args:
|
| 64 |
scale: 9.77149759679434
|
| 65 |
-
cell_distribution:
|
| 66 |
-
class_path: omg.sampler.
|
| 67 |
init_args:
|
| 68 |
dataset_name: mpts_52
|
| 69 |
species_distribution:
|
| 70 |
-
class_path: omg.sampler.
|
| 71 |
model:
|
| 72 |
class_path: omg.model.model.Model
|
| 73 |
init_args:
|
|
@@ -86,32 +86,23 @@ model:
|
|
| 86 |
dataset_name: "mpts_52"
|
| 87 |
data:
|
| 88 |
train_dataset:
|
| 89 |
-
class_path: omg.datamodule.
|
| 90 |
init_args:
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
lmdb_paths:
|
| 95 |
-
- "data/mpts_52/train.lmdb"
|
| 96 |
-
niggli: False
|
| 97 |
val_dataset:
|
| 98 |
-
class_path: omg.datamodule.
|
| 99 |
init_args:
|
| 100 |
-
|
| 101 |
-
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
|
| 105 |
-
niggli: False
|
| 106 |
-
predict_dataset:
|
| 107 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 108 |
init_args:
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
lmdb_paths:
|
| 113 |
-
- "data/mpts_52/test.lmdb"
|
| 114 |
-
niggli: False
|
| 115 |
batch_size: 256
|
| 116 |
num_workers: 4
|
| 117 |
pin_memory: True
|
|
|
|
| 56 |
cell_loss_b: 0.0005256953168558359
|
| 57 |
cell_loss_z: 0.018167569523307267
|
| 58 |
sampler:
|
| 59 |
+
class_path: omg.sampler.IndependentSampler
|
| 60 |
init_args:
|
| 61 |
+
pos_distribution:
|
| 62 |
+
class_path: omg.sampler.position_distributions.NormalPositionDistribution
|
| 63 |
init_args:
|
| 64 |
scale: 9.77149759679434
|
| 65 |
+
cell_distribution:
|
| 66 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 67 |
init_args:
|
| 68 |
dataset_name: mpts_52
|
| 69 |
species_distribution:
|
| 70 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 71 |
model:
|
| 72 |
class_path: omg.model.model.Model
|
| 73 |
init_args:
|
|
|
|
| 86 |
dataset_name: "mpts_52"
|
| 87 |
data:
|
| 88 |
train_dataset:
|
| 89 |
+
class_path: omg.datamodule.StructureDataset
|
| 90 |
init_args:
|
| 91 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 92 |
+
lazy_storage: False
|
| 93 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 94 |
val_dataset:
|
| 95 |
+
class_path: omg.datamodule.StructureDataset
|
| 96 |
init_args:
|
| 97 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 98 |
+
lazy_storage: False
|
| 99 |
+
niggli_reduce: False
|
| 100 |
+
pred_dataset:
|
| 101 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 102 |
init_args:
|
| 103 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 104 |
+
lazy_storage: False
|
| 105 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 106 |
batch_size: 256
|
| 107 |
num_workers: 4
|
| 108 |
pin_memory: True
|
VPSBD-ODE/train.yaml
CHANGED
|
@@ -42,18 +42,18 @@ model:
|
|
| 42 |
pos_loss_b: 0.9597565150933746
|
| 43 |
cell_loss_b: 0.04024348490662539
|
| 44 |
sampler:
|
| 45 |
-
class_path: omg.sampler.
|
| 46 |
init_args:
|
| 47 |
-
pos_distribution:
|
| 48 |
-
class_path: omg.sampler.
|
| 49 |
init_args:
|
| 50 |
scale: 0.22006712732536396
|
| 51 |
-
cell_distribution:
|
| 52 |
-
class_path: omg.sampler.
|
| 53 |
init_args:
|
| 54 |
dataset_name: mpts_52
|
| 55 |
species_distribution:
|
| 56 |
-
class_path: omg.sampler.
|
| 57 |
model:
|
| 58 |
class_path: omg.model.model.Model
|
| 59 |
init_args:
|
|
@@ -72,32 +72,23 @@ model:
|
|
| 72 |
dataset_name: "mpts_52"
|
| 73 |
data:
|
| 74 |
train_dataset:
|
| 75 |
-
class_path: omg.datamodule.
|
| 76 |
init_args:
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
lmdb_paths:
|
| 81 |
-
- "data/mpts_52/train.lmdb"
|
| 82 |
-
niggli: False
|
| 83 |
val_dataset:
|
| 84 |
-
class_path: omg.datamodule.
|
| 85 |
init_args:
|
| 86 |
-
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
niggli: False
|
| 92 |
-
predict_dataset:
|
| 93 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 94 |
init_args:
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
lmdb_paths:
|
| 99 |
-
- "data/mpts_52/test.lmdb"
|
| 100 |
-
niggli: False
|
| 101 |
batch_size: 64
|
| 102 |
num_workers: 4
|
| 103 |
pin_memory: True
|
|
|
|
| 42 |
pos_loss_b: 0.9597565150933746
|
| 43 |
cell_loss_b: 0.04024348490662539
|
| 44 |
sampler:
|
| 45 |
+
class_path: omg.sampler.IndependentSampler
|
| 46 |
init_args:
|
| 47 |
+
pos_distribution:
|
| 48 |
+
class_path: omg.sampler.position_distributions.NormalPositionDistribution
|
| 49 |
init_args:
|
| 50 |
scale: 0.22006712732536396
|
| 51 |
+
cell_distribution:
|
| 52 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 53 |
init_args:
|
| 54 |
dataset_name: mpts_52
|
| 55 |
species_distribution:
|
| 56 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 57 |
model:
|
| 58 |
class_path: omg.model.model.Model
|
| 59 |
init_args:
|
|
|
|
| 72 |
dataset_name: "mpts_52"
|
| 73 |
data:
|
| 74 |
train_dataset:
|
| 75 |
+
class_path: omg.datamodule.StructureDataset
|
| 76 |
init_args:
|
| 77 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 78 |
+
lazy_storage: False
|
| 79 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 80 |
val_dataset:
|
| 81 |
+
class_path: omg.datamodule.StructureDataset
|
| 82 |
init_args:
|
| 83 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 84 |
+
lazy_storage: False
|
| 85 |
+
niggli_reduce: False
|
| 86 |
+
pred_dataset:
|
| 87 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 88 |
init_args:
|
| 89 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 90 |
+
lazy_storage: False
|
| 91 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 92 |
batch_size: 64
|
| 93 |
num_workers: 4
|
| 94 |
pin_memory: True
|
VPSBD-SDE/train.yaml
CHANGED
|
@@ -52,18 +52,18 @@ model:
|
|
| 52 |
pos_loss_z: 0.3828230559814603
|
| 53 |
cell_loss_b: 0.011151978602959979
|
| 54 |
sampler:
|
| 55 |
-
class_path: omg.sampler.
|
| 56 |
init_args:
|
| 57 |
-
pos_distribution:
|
| 58 |
-
class_path: omg.sampler.
|
| 59 |
init_args:
|
| 60 |
scale: 2.2937003279036148
|
| 61 |
-
cell_distribution:
|
| 62 |
-
class_path: omg.sampler.
|
| 63 |
init_args:
|
| 64 |
dataset_name: mpts_52
|
| 65 |
species_distribution:
|
| 66 |
-
class_path: omg.sampler.
|
| 67 |
model:
|
| 68 |
class_path: omg.model.model.Model
|
| 69 |
init_args:
|
|
@@ -82,32 +82,23 @@ model:
|
|
| 82 |
dataset_name: "mpts_52"
|
| 83 |
data:
|
| 84 |
train_dataset:
|
| 85 |
-
class_path: omg.datamodule.
|
| 86 |
init_args:
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
lmdb_paths:
|
| 91 |
-
- "data/mpts_52/train.lmdb"
|
| 92 |
-
niggli: False
|
| 93 |
val_dataset:
|
| 94 |
-
class_path: omg.datamodule.
|
| 95 |
init_args:
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
niggli: False
|
| 102 |
-
predict_dataset:
|
| 103 |
-
class_path: omg.datamodule.dataloader.OMGTorchDataset
|
| 104 |
init_args:
|
| 105 |
-
|
| 106 |
-
|
| 107 |
-
|
| 108 |
-
lmdb_paths:
|
| 109 |
-
- "data/mpts_52/test.lmdb"
|
| 110 |
-
niggli: False
|
| 111 |
batch_size: 64
|
| 112 |
num_workers: 4
|
| 113 |
pin_memory: True
|
|
|
|
| 52 |
pos_loss_z: 0.3828230559814603
|
| 53 |
cell_loss_b: 0.011151978602959979
|
| 54 |
sampler:
|
| 55 |
+
class_path: omg.sampler.IndependentSampler
|
| 56 |
init_args:
|
| 57 |
+
pos_distribution:
|
| 58 |
+
class_path: omg.sampler.position_distributions.NormalPositionDistribution
|
| 59 |
init_args:
|
| 60 |
scale: 2.2937003279036148
|
| 61 |
+
cell_distribution:
|
| 62 |
+
class_path: omg.sampler.cell_distributions.InformedLatticeDistribution
|
| 63 |
init_args:
|
| 64 |
dataset_name: mpts_52
|
| 65 |
species_distribution:
|
| 66 |
+
class_path: omg.sampler.species_distributions.MirrorSpecies
|
| 67 |
model:
|
| 68 |
class_path: omg.model.model.Model
|
| 69 |
init_args:
|
|
|
|
| 82 |
dataset_name: "mpts_52"
|
| 83 |
data:
|
| 84 |
train_dataset:
|
| 85 |
+
class_path: omg.datamodule.StructureDataset
|
| 86 |
init_args:
|
| 87 |
+
file_path: "data/mpts_52/train.lmdb"
|
| 88 |
+
lazy_storage: False
|
| 89 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 90 |
val_dataset:
|
| 91 |
+
class_path: omg.datamodule.StructureDataset
|
| 92 |
init_args:
|
| 93 |
+
file_path: "data/mpts_52/val.lmdb"
|
| 94 |
+
lazy_storage: False
|
| 95 |
+
niggli_reduce: False
|
| 96 |
+
pred_dataset:
|
| 97 |
+
class_path: omg.datamodule.StructureDataset
|
|
|
|
|
|
|
|
|
|
| 98 |
init_args:
|
| 99 |
+
file_path: "data/mpts_52/test.lmdb"
|
| 100 |
+
lazy_storage: False
|
| 101 |
+
niggli_reduce: False
|
|
|
|
|
|
|
|
|
|
| 102 |
batch_size: 64
|
| 103 |
num_workers: 4
|
| 104 |
pin_memory: True
|