Add PolyFusionAgent 5M weights bundle
Browse files- MANIFEST.txt +40 -0
- downstream_heads_5m/density/best_run_checkpoint.pt +3 -0
- downstream_heads_5m/density/best_run_metadata.json +26 -0
- downstream_heads_5m/glass_transition/best_run_checkpoint.pt +3 -0
- downstream_heads_5m/glass_transition/best_run_metadata.json +26 -0
- downstream_heads_5m/melting/best_run_checkpoint.pt +3 -0
- downstream_heads_5m/melting/best_run_metadata.json +26 -0
- downstream_heads_5m/specific_volume/best_run_checkpoint.pt +3 -0
- downstream_heads_5m/specific_volume/best_run_metadata.json +26 -0
- downstream_heads_5m/thermal_decomposition/best_run_checkpoint.pt +3 -0
- downstream_heads_5m/thermal_decomposition/best_run_metadata.json +26 -0
- inverse_design_5m/density/decoder_best_fold1.pt +3 -0
- inverse_design_5m/density/decoder_best_fold2.pt +3 -0
- inverse_design_5m/density/gpr_psmiles_density.joblib +3 -0
- inverse_design_5m/density/meta.json +17 -0
- inverse_design_5m/density/standardscaler_density.joblib +3 -0
- inverse_design_5m/glass_transition/decoder_best_fold1.pt +3 -0
- inverse_design_5m/glass_transition/decoder_best_fold3.pt +3 -0
- inverse_design_5m/glass_transition/decoder_best_fold4.pt +3 -0
- inverse_design_5m/glass_transition/gpr_psmiles_glass_transition.joblib +3 -0
- inverse_design_5m/glass_transition/meta.json +17 -0
- inverse_design_5m/glass_transition/standardscaler_glass_transition.joblib +3 -0
- inverse_design_5m/melting/decoder_best_fold1.pt +3 -0
- inverse_design_5m/melting/gpr_psmiles_melting.joblib +3 -0
- inverse_design_5m/melting/meta.json +17 -0
- inverse_design_5m/melting/standardscaler_melting.joblib +3 -0
- inverse_design_5m/specific_volume/decoder_best_fold1.pt +3 -0
- inverse_design_5m/specific_volume/decoder_best_fold2.pt +3 -0
- inverse_design_5m/specific_volume/decoder_best_fold4.pt +3 -0
- inverse_design_5m/specific_volume/gpr_psmiles_specific_volume.joblib +3 -0
- inverse_design_5m/specific_volume/meta.json +17 -0
- inverse_design_5m/specific_volume/standardscaler_specific_volume.joblib +3 -0
- inverse_design_5m/thermal_decomposition/decoder_best_fold1.pt +3 -0
- inverse_design_5m/thermal_decomposition/decoder_best_fold3.pt +3 -0
- inverse_design_5m/thermal_decomposition/gpr_psmiles_thermal_decomposition.joblib +3 -0
- inverse_design_5m/thermal_decomposition/meta.json +17 -0
- inverse_design_5m/thermal_decomposition/standardscaler_thermal_decomposition.joblib +3 -0
- polyfusion_cl_5m/pytorch_model.bin +3 -0
- tokenizer_spm_5m/spm.model +3 -0
- tokenizer_spm_5m/spm.vocab +265 -0
MANIFEST.txt
ADDED
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./downstream_heads_5m/density/best_run_checkpoint.pt
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./downstream_heads_5m/density/best_run_metadata.json
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+
./downstream_heads_5m/glass_transition/best_run_checkpoint.pt
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+
./downstream_heads_5m/glass_transition/best_run_metadata.json
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+
./downstream_heads_5m/melting/best_run_checkpoint.pt
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+
./downstream_heads_5m/melting/best_run_metadata.json
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| 7 |
+
./downstream_heads_5m/specific_volume/best_run_checkpoint.pt
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| 8 |
+
./downstream_heads_5m/specific_volume/best_run_metadata.json
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| 9 |
+
./downstream_heads_5m/thermal_decomposition/best_run_checkpoint.pt
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| 10 |
+
./downstream_heads_5m/thermal_decomposition/best_run_metadata.json
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| 11 |
+
./inverse_design_5m/density/decoder_best_fold1.pt
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./inverse_design_5m/density/decoder_best_fold2.pt
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./inverse_design_5m/density/gpr_psmiles_density.joblib
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./inverse_design_5m/density/meta.json
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./inverse_design_5m/density/standardscaler_density.joblib
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| 16 |
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./inverse_design_5m/glass_transition/decoder_best_fold1.pt
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| 17 |
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./inverse_design_5m/glass_transition/decoder_best_fold3.pt
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./inverse_design_5m/glass_transition/decoder_best_fold4.pt
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./inverse_design_5m/glass_transition/gpr_psmiles_glass_transition.joblib
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./inverse_design_5m/glass_transition/meta.json
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./inverse_design_5m/glass_transition/standardscaler_glass_transition.joblib
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./inverse_design_5m/melting/decoder_best_fold1.pt
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./inverse_design_5m/melting/gpr_psmiles_melting.joblib
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+
./inverse_design_5m/melting/meta.json
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+
./inverse_design_5m/melting/standardscaler_melting.joblib
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| 26 |
+
./inverse_design_5m/specific_volume/decoder_best_fold1.pt
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| 27 |
+
./inverse_design_5m/specific_volume/decoder_best_fold2.pt
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+
./inverse_design_5m/specific_volume/decoder_best_fold4.pt
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| 29 |
+
./inverse_design_5m/specific_volume/gpr_psmiles_specific_volume.joblib
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| 30 |
+
./inverse_design_5m/specific_volume/meta.json
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| 31 |
+
./inverse_design_5m/specific_volume/standardscaler_specific_volume.joblib
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| 32 |
+
./inverse_design_5m/thermal_decomposition/decoder_best_fold1.pt
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| 33 |
+
./inverse_design_5m/thermal_decomposition/decoder_best_fold3.pt
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| 34 |
+
./inverse_design_5m/thermal_decomposition/gpr_psmiles_thermal_decomposition.joblib
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| 35 |
+
./inverse_design_5m/thermal_decomposition/meta.json
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| 36 |
+
./inverse_design_5m/thermal_decomposition/standardscaler_thermal_decomposition.joblib
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| 37 |
+
./MANIFEST.txt
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| 38 |
+
./polyfusion_cl_5m/pytorch_model.bin
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| 39 |
+
./tokenizer_spm_5m/spm.model
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| 40 |
+
./tokenizer_spm_5m/spm.vocab
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downstream_heads_5m/density/best_run_checkpoint.pt
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+
version https://git-lfs.github.com/spec/v1
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+
oid sha256:072d08fd59da5847dab77138d0c462c1c1b581dacd2f74f05380452896344083
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| 3 |
+
size 180300582
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downstream_heads_5m/density/best_run_metadata.json
ADDED
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{
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"property": "density",
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+
"property_col": "Density",
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| 4 |
+
"best_run": 3,
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| 5 |
+
"seed": 44,
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| 6 |
+
"n_train": 1261,
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| 7 |
+
"n_val": 141,
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| 8 |
+
"n_test": 351,
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| 9 |
+
"best_val_loss": 0.11738952064345069,
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| 10 |
+
"test_metrics": {
|
| 11 |
+
"mse": 0.007627786137163639,
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| 12 |
+
"rmse": 0.08733719790080077,
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| 13 |
+
"mae": 0.04832838848233223,
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+
"r2": 0.810948371887207
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},
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| 16 |
+
"scaler_mean": [
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+
1.2374123037272005
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],
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"scaler_scale": [
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+
0.20763924198904413
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],
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"scaler_var": [
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+
0.04311405481378482
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],
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| 25 |
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"scaler_n_samples_seen": 1261
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| 26 |
+
}
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downstream_heads_5m/glass_transition/best_run_checkpoint.pt
ADDED
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version https://git-lfs.github.com/spec/v1
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+
oid sha256:7142bfe69733aa257540601588f486905fdd3f32c94a3b854c256de7641e6f85
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+
size 180300582
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downstream_heads_5m/glass_transition/best_run_metadata.json
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{
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"property": "glass transition",
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| 3 |
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"property_col": "Glass transition temperature",
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| 4 |
+
"best_run": 1,
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| 5 |
+
"seed": 42,
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| 6 |
+
"n_train": 5876,
|
| 7 |
+
"n_val": 653,
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| 8 |
+
"n_test": 1633,
|
| 9 |
+
"best_val_loss": 0.0952416050717075,
|
| 10 |
+
"test_metrics": {
|
| 11 |
+
"mse": 1076.1273193359375,
|
| 12 |
+
"rmse": 32.80437957553743,
|
| 13 |
+
"mae": 21.11614227294922,
|
| 14 |
+
"r2": 0.911604642868042
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| 15 |
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},
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| 16 |
+
"scaler_mean": [
|
| 17 |
+
146.0530114023145
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| 18 |
+
],
|
| 19 |
+
"scaler_scale": [
|
| 20 |
+
110.73191422907689
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| 21 |
+
],
|
| 22 |
+
"scaler_var": [
|
| 23 |
+
12261.556828835643
|
| 24 |
+
],
|
| 25 |
+
"scaler_n_samples_seen": 5876
|
| 26 |
+
}
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downstream_heads_5m/melting/best_run_checkpoint.pt
ADDED
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| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7511b183767218d1b736bad7cb7277ec3b6d270daaa92c13d8896ea5e29c094b
|
| 3 |
+
size 180300582
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downstream_heads_5m/melting/best_run_metadata.json
ADDED
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{
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| 2 |
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"property": "melting",
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| 3 |
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"property_col": "Melting temperature",
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| 4 |
+
"best_run": 1,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 2805,
|
| 7 |
+
"n_val": 312,
|
| 8 |
+
"n_test": 780,
|
| 9 |
+
"best_val_loss": 0.25385422966419124,
|
| 10 |
+
"test_metrics": {
|
| 11 |
+
"mse": 2467.33544921875,
|
| 12 |
+
"rmse": 49.67228049142449,
|
| 13 |
+
"mae": 34.41537094116211,
|
| 14 |
+
"r2": 0.7902299761772156
|
| 15 |
+
},
|
| 16 |
+
"scaler_mean": [
|
| 17 |
+
195.55276648841354
|
| 18 |
+
],
|
| 19 |
+
"scaler_scale": [
|
| 20 |
+
108.42502727335193
|
| 21 |
+
],
|
| 22 |
+
"scaler_var": [
|
| 23 |
+
11755.986539227111
|
| 24 |
+
],
|
| 25 |
+
"scaler_n_samples_seen": 2805
|
| 26 |
+
}
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downstream_heads_5m/specific_volume/best_run_checkpoint.pt
ADDED
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+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:39e3717296fbb8b9ccc4f503651d421b6f0991675e00834f78ad845ebfba27c0
|
| 3 |
+
size 180300582
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downstream_heads_5m/specific_volume/best_run_metadata.json
ADDED
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@@ -0,0 +1,26 @@
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+
{
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| 2 |
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"property": "specific volume",
|
| 3 |
+
"property_col": "Specific volume",
|
| 4 |
+
"best_run": 3,
|
| 5 |
+
"seed": 44,
|
| 6 |
+
"n_train": 1261,
|
| 7 |
+
"n_val": 141,
|
| 8 |
+
"n_test": 351,
|
| 9 |
+
"best_val_loss": 0.08322328418915999,
|
| 10 |
+
"test_metrics": {
|
| 11 |
+
"mse": 0.002584272064268589,
|
| 12 |
+
"rmse": 0.05083573609448956,
|
| 13 |
+
"mae": 0.03200570493936539,
|
| 14 |
+
"r2": 0.8482636213302612
|
| 15 |
+
},
|
| 16 |
+
"scaler_mean": [
|
| 17 |
+
0.8305512688342584
|
| 18 |
+
],
|
| 19 |
+
"scaler_scale": [
|
| 20 |
+
0.16109172766251192
|
| 21 |
+
],
|
| 22 |
+
"scaler_var": [
|
| 23 |
+
0.025950544721292913
|
| 24 |
+
],
|
| 25 |
+
"scaler_n_samples_seen": 1261
|
| 26 |
+
}
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downstream_heads_5m/thermal_decomposition/best_run_checkpoint.pt
ADDED
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| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:d189b0e25047832e258980e8c6e481e2857ca0fde1130738f6a8d7de2caa050a
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| 3 |
+
size 180300582
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downstream_heads_5m/thermal_decomposition/best_run_metadata.json
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{
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| 2 |
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"property": "thermal decomposition",
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| 3 |
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"property_col": "Thermal decomposition temperature",
|
| 4 |
+
"best_run": 1,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 4592,
|
| 7 |
+
"n_val": 511,
|
| 8 |
+
"n_test": 1276,
|
| 9 |
+
"best_val_loss": 0.2829398536168899,
|
| 10 |
+
"test_metrics": {
|
| 11 |
+
"mse": 3233.5693359375,
|
| 12 |
+
"rmse": 56.86448220055732,
|
| 13 |
+
"mae": 38.575374603271484,
|
| 14 |
+
"r2": 0.7390267252922058
|
| 15 |
+
},
|
| 16 |
+
"scaler_mean": [
|
| 17 |
+
402.1877319250871
|
| 18 |
+
],
|
| 19 |
+
"scaler_scale": [
|
| 20 |
+
112.7021039952156
|
| 21 |
+
],
|
| 22 |
+
"scaler_var": [
|
| 23 |
+
12701.76424494839
|
| 24 |
+
],
|
| 25 |
+
"scaler_n_samples_seen": 4592
|
| 26 |
+
}
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inverse_design_5m/density/decoder_best_fold1.pt
ADDED
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| 1 |
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version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:8e5f776597df4f18f8e782629bc84dbb9f4db40196f1009dd21d7315fa826890
|
| 3 |
+
size 1477918985
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inverse_design_5m/density/decoder_best_fold2.pt
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+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:0f31817f55b0660ee68f04784bae0df339dab35ee92ad2294bfb71b6d09f4916
|
| 3 |
+
size 1477918985
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inverse_design_5m/density/gpr_psmiles_density.joblib
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
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inverse_design_5m/density/meta.json
ADDED
|
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|
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|
| 16 |
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|
| 17 |
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inverse_design_5m/density/standardscaler_density.joblib
ADDED
|
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inverse_design_5m/glass_transition/decoder_best_fold1.pt
ADDED
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inverse_design_5m/glass_transition/decoder_best_fold3.pt
ADDED
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inverse_design_5m/glass_transition/decoder_best_fold4.pt
ADDED
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inverse_design_5m/glass_transition/gpr_psmiles_glass_transition.joblib
ADDED
|
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inverse_design_5m/glass_transition/meta.json
ADDED
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|
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|
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|
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|
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|
| 16 |
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|
| 17 |
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|
inverse_design_5m/glass_transition/standardscaler_glass_transition.joblib
ADDED
|
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inverse_design_5m/melting/decoder_best_fold1.pt
ADDED
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ADDED
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inverse_design_5m/melting/meta.json
ADDED
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|
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|
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inverse_design_5m/melting/standardscaler_melting.joblib
ADDED
|
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inverse_design_5m/specific_volume/decoder_best_fold1.pt
ADDED
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inverse_design_5m/specific_volume/decoder_best_fold2.pt
ADDED
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inverse_design_5m/specific_volume/decoder_best_fold4.pt
ADDED
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inverse_design_5m/specific_volume/gpr_psmiles_specific_volume.joblib
ADDED
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ADDED
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| 16 |
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|
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|
inverse_design_5m/specific_volume/standardscaler_specific_volume.joblib
ADDED
|
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inverse_design_5m/thermal_decomposition/decoder_best_fold1.pt
ADDED
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inverse_design_5m/thermal_decomposition/decoder_best_fold3.pt
ADDED
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ADDED
|
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inverse_design_5m/thermal_decomposition/meta.json
ADDED
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| 16 |
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|
| 17 |
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|
inverse_design_5m/thermal_decomposition/standardscaler_thermal_decomposition.joblib
ADDED
|
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ADDED
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tokenizer_spm_5m/spm.model
ADDED
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ADDED
|
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| 1 |
+
<unk> 0
|
| 2 |
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<s> 0
|
| 3 |
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</s> 0
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| 4 |
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<pad> 0
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| 5 |
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<mask> 0
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| 6 |
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[*] 0
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( 0
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) 0
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= 0
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@ 0
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| 11 |
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| 12 |
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0 0
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| 13 |
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1 0
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| 14 |
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2 0
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3 0
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| 26 |
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|
| 28 |
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] 0
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| 29 |
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H 0
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| 30 |
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He 0
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| 31 |
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Li 0
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| 32 |
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Be 0
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| 33 |
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B 0
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N 0
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| 36 |
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O 0
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| 37 |
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Ne 0
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| 40 |
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Mg 0
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| 41 |
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Al 0
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| 42 |
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P 0
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| 44 |
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S 0
|
| 45 |
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Cl 0
|
| 46 |
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Ar 0
|
| 47 |
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K 0
|
| 48 |
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Ca 0
|
| 49 |
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Sc 0
|
| 50 |
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Ti 0
|
| 51 |
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V 0
|
| 52 |
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Cr 0
|
| 53 |
+
Mn 0
|
| 54 |
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Fe 0
|
| 55 |
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Co 0
|
| 56 |
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Ni 0
|
| 57 |
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Cu 0
|
| 58 |
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Zn 0
|
| 59 |
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Ga 0
|
| 60 |
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Ge 0
|
| 61 |
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As 0
|
| 62 |
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Se 0
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| 63 |
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Br 0
|
| 64 |
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Kr 0
|
| 65 |
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Rb 0
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| 66 |
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Sr 0
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| 67 |
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Y 0
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| 68 |
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Zr 0
|
| 69 |
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Nb 0
|
| 70 |
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Mo 0
|
| 71 |
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Tc 0
|
| 72 |
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Ru 0
|
| 73 |
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Rh 0
|
| 74 |
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Pd 0
|
| 75 |
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Ag 0
|
| 76 |
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Cd 0
|
| 77 |
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In 0
|
| 78 |
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Sn 0
|
| 79 |
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Sb 0
|
| 80 |
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Te 0
|
| 81 |
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I 0
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| 82 |
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Xe 0
|
| 83 |
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Cs 0
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| 84 |
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Ba 0
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| 85 |
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La 0
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| 86 |
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Hf 0
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| 87 |
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Ta 0
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| 88 |
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W 0
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| 89 |
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Re 0
|
| 90 |
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Os 0
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| 91 |
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Ir 0
|
| 92 |
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Pt 0
|
| 93 |
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Au 0
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| 94 |
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Hg 0
|
| 95 |
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Tl 0
|
| 96 |
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Pb 0
|
| 97 |
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Bi 0
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| 98 |
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Po 0
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| 99 |
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At 0
|
| 100 |
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Rn 0
|
| 101 |
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Fr 0
|
| 102 |
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Ra 0
|
| 103 |
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Ac 0
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| 104 |
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Rf 0
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| 105 |
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Db 0
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| 106 |
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Sg 0
|
| 107 |
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Bh 0
|
| 108 |
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Hs 0
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| 109 |
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Mt 0
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| 110 |
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Ds 0
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| 111 |
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Rg 0
|
| 112 |
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Cn 0
|
| 113 |
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Nh 0
|
| 114 |
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Fl 0
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| 115 |
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Mc 0
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| 116 |
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Lv 0
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| 117 |
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Ts 0
|
| 118 |
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Og 0
|
| 119 |
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Ce 0
|
| 120 |
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Pr 0
|
| 121 |
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Nd 0
|
| 122 |
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Pm 0
|
| 123 |
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Sm 0
|
| 124 |
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Eu 0
|
| 125 |
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Gd 0
|
| 126 |
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Tb 0
|
| 127 |
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Dy 0
|
| 128 |
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Ho 0
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| 129 |
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Er 0
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| 130 |
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Tm 0
|
| 131 |
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Yb 0
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| 132 |
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Lu 0
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| 133 |
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Th 0
|
| 134 |
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Pa 0
|
| 135 |
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U 0
|
| 136 |
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Np 0
|
| 137 |
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Pu 0
|
| 138 |
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Am 0
|
| 139 |
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Cm 0
|
| 140 |
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Bk 0
|
| 141 |
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Cf 0
|
| 142 |
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Es 0
|
| 143 |
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Fm 0
|
| 144 |
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Md 0
|
| 145 |
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No 0
|
| 146 |
+
Lr 0
|
| 147 |
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h 0
|
| 148 |
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he 0
|
| 149 |
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li 0
|
| 150 |
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be 0
|
| 151 |
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b 0
|
| 152 |
+
c 0
|
| 153 |
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n 0
|
| 154 |
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o 0
|
| 155 |
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f 0
|
| 156 |
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ne 0
|
| 157 |
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na 0
|
| 158 |
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mg 0
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| 159 |
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al 0
|
| 160 |
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si 0
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| 161 |
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p 0
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| 162 |
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s 0
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| 163 |
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cl 0
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| 164 |
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ar 0
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| 165 |
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k 0
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| 166 |
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ca 0
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| 167 |
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sc 0
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| 168 |
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ti 0
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| 169 |
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v 0
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| 170 |
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cr 0
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| 171 |
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mn 0
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| 172 |
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fe 0
|
| 173 |
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co 0
|
| 174 |
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ni 0
|
| 175 |
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cu 0
|
| 176 |
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zn 0
|
| 177 |
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ga 0
|
| 178 |
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ge 0
|
| 179 |
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as 0
|
| 180 |
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se 0
|
| 181 |
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br 0
|
| 182 |
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kr 0
|
| 183 |
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rb 0
|
| 184 |
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sr 0
|
| 185 |
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y 0
|
| 186 |
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zr 0
|
| 187 |
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nb 0
|
| 188 |
+
mo 0
|
| 189 |
+
tc 0
|
| 190 |
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ru 0
|
| 191 |
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rh 0
|
| 192 |
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pd 0
|
| 193 |
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ag 0
|
| 194 |
+
cd 0
|
| 195 |
+
in 0
|
| 196 |
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sn 0
|
| 197 |
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sb 0
|
| 198 |
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te 0
|
| 199 |
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i 0
|
| 200 |
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xe 0
|
| 201 |
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cs 0
|
| 202 |
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ba 0
|
| 203 |
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la 0
|
| 204 |
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hf 0
|
| 205 |
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ta 0
|
| 206 |
+
w 0
|
| 207 |
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re 0
|
| 208 |
+
os 0
|
| 209 |
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ir 0
|
| 210 |
+
pt 0
|
| 211 |
+
au 0
|
| 212 |
+
hg 0
|
| 213 |
+
tl 0
|
| 214 |
+
pb 0
|
| 215 |
+
bi 0
|
| 216 |
+
po 0
|
| 217 |
+
at 0
|
| 218 |
+
rn 0
|
| 219 |
+
fr 0
|
| 220 |
+
ra 0
|
| 221 |
+
ac 0
|
| 222 |
+
rf 0
|
| 223 |
+
db 0
|
| 224 |
+
sg 0
|
| 225 |
+
bh 0
|
| 226 |
+
hs 0
|
| 227 |
+
mt 0
|
| 228 |
+
ds 0
|
| 229 |
+
rg 0
|
| 230 |
+
cn 0
|
| 231 |
+
nh 0
|
| 232 |
+
fl 0
|
| 233 |
+
mc 0
|
| 234 |
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lv 0
|
| 235 |
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ts 0
|
| 236 |
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og 0
|
| 237 |
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ce 0
|
| 238 |
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pr 0
|
| 239 |
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nd 0
|
| 240 |
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pm 0
|
| 241 |
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sm 0
|
| 242 |
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eu 0
|
| 243 |
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gd 0
|
| 244 |
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tb 0
|
| 245 |
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dy 0
|
| 246 |
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ho 0
|
| 247 |
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er 0
|
| 248 |
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tm 0
|
| 249 |
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yb 0
|
| 250 |
+
lu 0
|
| 251 |
+
th 0
|
| 252 |
+
pa 0
|
| 253 |
+
u 0
|
| 254 |
+
np 0
|
| 255 |
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pu 0
|
| 256 |
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am 0
|
| 257 |
+
cm 0
|
| 258 |
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bk 0
|
| 259 |
+
cf 0
|
| 260 |
+
es 0
|
| 261 |
+
fm 0
|
| 262 |
+
md 0
|
| 263 |
+
no 0
|
| 264 |
+
lr 0
|
| 265 |
+
▁ 3.4959e-07
|