Add plot_cache/: derived per-figure inputs for the 8 replot-only paper figures
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- plot_cache/fermionic_pipeline/regression/beh2_regress_v1/bo/dipole_bo_plotdata_beh2.pkl +3 -0
- plot_cache/fermionic_pipeline/regression/beh2_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz +3 -0
- plot_cache/fermionic_pipeline/regression/h4_regress_v13/bo_nonoracle/dipole_bo_plotdata_h4.pkl +3 -0
- plot_cache/fermionic_pipeline/regression/h4_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz +3 -0
- plot_cache/fermionic_pipeline/regression/lih_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz +3 -0
- plot_cache/fermionic_pipeline/regression/n2_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz +3 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s101_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s13_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s1729_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s42_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s7_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/h4_s101_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/h4_s13_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/h4_s1729_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/h4_s42_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/h4_s7_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/lih_s101_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/lih_s13_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/lih_s1729_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/lih_s42_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/lih_s7_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/n2_s101_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/n2_s13_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/n2_s1729_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/n2_s42_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/n2_s7_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_beh2.json +44 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_h4.json +44 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_lih.json +44 -0
- plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_n2.json +44 -0
- plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_beh2.json +173 -0
- plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_h4.json +213 -0
- plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_lih.json +189 -0
- plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_n2.json +125 -0
- plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_beh2.json +167 -0
- plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_h4.json +207 -0
- plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_lih.json +183 -0
- plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_n2.json +119 -0
- plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_beh2.json +168 -0
- plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_h4.json +208 -0
- plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_lih.json +184 -0
- plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_n2.json +120 -0
- plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq1000_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq100_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq250_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq50_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S1000_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S100_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S10_model/eval/regressor_eval.json +0 -0
- plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_Sinf_model/eval/regressor_eval.json +0 -0
plot_cache/fermionic_pipeline/regression/beh2_regress_v1/bo/dipole_bo_plotdata_beh2.pkl
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:114d75c39a6afa52a8cc4f949c8f224d708e9bb65346d39adad24f5d6c81f2df
|
| 3 |
+
size 82800
|
plot_cache/fermionic_pipeline/regression/beh2_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:66559abbc723ccff84ecc42cfb0b9e04e6bb0c9431a076838bf43f460e8ad0bb
|
| 3 |
+
size 87670
|
plot_cache/fermionic_pipeline/regression/h4_regress_v13/bo_nonoracle/dipole_bo_plotdata_h4.pkl
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:547473716342de8b4f03f6fb3d98f0dc60ce0cebcb3c58143de48abd754c1997
|
| 3 |
+
size 98799
|
plot_cache/fermionic_pipeline/regression/h4_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f18a7f6638277dfdfb71c73bf0caa2c961e5572bdf59540b9a2df2af50da9747
|
| 3 |
+
size 58870
|
plot_cache/fermionic_pipeline/regression/lih_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f75cd8feb4a064391ed6650c8e1f390dfe3fad861a877bbc6e2f342fa7394a35
|
| 3 |
+
size 223990
|
plot_cache/fermionic_pipeline/regression/n2_regress_v1_orb_s42_model/plots_extrap/coherence_grid.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8bdda7bd3fe2c4aa036a29390df7fd6a03a057a636023c91fd81a688bb7f2f3a
|
| 3 |
+
size 65270
|
plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s101_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s13_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s1729_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s42_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/beh2_s7_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/h4_s101_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/h4_s13_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/h4_s1729_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/h4_s42_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/h4_s7_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/lih_s101_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/lih_s13_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/lih_s1729_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/lih_s42_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/lih_s7_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/n2_s101_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/n2_s13_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/n2_s1729_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/n2_s42_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/n2_s7_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_beh2.json
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"molecule": "beh2",
|
| 3 |
+
"n_seeds": 5,
|
| 4 |
+
"seeds": [
|
| 5 |
+
42,
|
| 6 |
+
1729,
|
| 7 |
+
7,
|
| 8 |
+
13,
|
| 9 |
+
101
|
| 10 |
+
],
|
| 11 |
+
"per_seed": {
|
| 12 |
+
"42": {
|
| 13 |
+
"pearson_mean": 0.9972104055467585,
|
| 14 |
+
"pearson_median": 0.9972740026787978
|
| 15 |
+
},
|
| 16 |
+
"1729": {
|
| 17 |
+
"pearson_mean": 0.9745331158411176,
|
| 18 |
+
"pearson_median": 0.9960577176822937
|
| 19 |
+
},
|
| 20 |
+
"7": {
|
| 21 |
+
"pearson_mean": 0.9718026715210041,
|
| 22 |
+
"pearson_median": 0.9970659612190829
|
| 23 |
+
},
|
| 24 |
+
"13": {
|
| 25 |
+
"pearson_mean": 0.9716618381790996,
|
| 26 |
+
"pearson_median": 0.9965782420420348
|
| 27 |
+
},
|
| 28 |
+
"101": {
|
| 29 |
+
"pearson_mean": 0.9744326261186874,
|
| 30 |
+
"pearson_median": 0.9976479756330006
|
| 31 |
+
}
|
| 32 |
+
},
|
| 33 |
+
"pearson_mean": {
|
| 34 |
+
"mean": 0.9779281314413334,
|
| 35 |
+
"std": 0.009719449300726688,
|
| 36 |
+
"min": 0.9716618381790996,
|
| 37 |
+
"max": 0.9972104055467585
|
| 38 |
+
},
|
| 39 |
+
"pearson_median": {
|
| 40 |
+
"mean": 0.996924779851042,
|
| 41 |
+
"std": 0.0005543980805696165
|
| 42 |
+
},
|
| 43 |
+
"note": "--seed seeds BOTH weight init AND the 20% geometry split, so 5 seeds = 5 init+split combos (covers seed-variance AND geometry-split-variance in one set)"
|
| 44 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_h4.json
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"molecule": "h4",
|
| 3 |
+
"n_seeds": 5,
|
| 4 |
+
"seeds": [
|
| 5 |
+
42,
|
| 6 |
+
1729,
|
| 7 |
+
7,
|
| 8 |
+
13,
|
| 9 |
+
101
|
| 10 |
+
],
|
| 11 |
+
"per_seed": {
|
| 12 |
+
"42": {
|
| 13 |
+
"pearson_mean": 0.9536565639931586,
|
| 14 |
+
"pearson_median": 0.9541687499399198
|
| 15 |
+
},
|
| 16 |
+
"1729": {
|
| 17 |
+
"pearson_mean": 0.9670495078787138,
|
| 18 |
+
"pearson_median": 0.9761203478918674
|
| 19 |
+
},
|
| 20 |
+
"7": {
|
| 21 |
+
"pearson_mean": 0.9509213514009826,
|
| 22 |
+
"pearson_median": 0.9585889467868789
|
| 23 |
+
},
|
| 24 |
+
"13": {
|
| 25 |
+
"pearson_mean": 0.5730647223744911,
|
| 26 |
+
"pearson_median": 0.5680405824764765
|
| 27 |
+
},
|
| 28 |
+
"101": {
|
| 29 |
+
"pearson_mean": 0.9593633380304987,
|
| 30 |
+
"pearson_median": 0.9607620752652226
|
| 31 |
+
}
|
| 32 |
+
},
|
| 33 |
+
"pearson_mean": {
|
| 34 |
+
"mean": 0.880811096735569,
|
| 35 |
+
"std": 0.1539722436094021,
|
| 36 |
+
"min": 0.5730647223744911,
|
| 37 |
+
"max": 0.9670495078787138
|
| 38 |
+
},
|
| 39 |
+
"pearson_median": {
|
| 40 |
+
"mean": 0.8835361404720731,
|
| 41 |
+
"std": 0.1579208769220493
|
| 42 |
+
},
|
| 43 |
+
"note": "--seed seeds BOTH weight init AND the 20% geometry split, so 5 seeds = 5 init+split combos (covers seed-variance AND geometry-split-variance in one set)"
|
| 44 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_lih.json
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"molecule": "lih",
|
| 3 |
+
"n_seeds": 5,
|
| 4 |
+
"seeds": [
|
| 5 |
+
42,
|
| 6 |
+
1729,
|
| 7 |
+
7,
|
| 8 |
+
13,
|
| 9 |
+
101
|
| 10 |
+
],
|
| 11 |
+
"per_seed": {
|
| 12 |
+
"42": {
|
| 13 |
+
"pearson_mean": 0.990660252654851,
|
| 14 |
+
"pearson_median": 0.9972887018828472
|
| 15 |
+
},
|
| 16 |
+
"1729": {
|
| 17 |
+
"pearson_mean": 0.9860390704009123,
|
| 18 |
+
"pearson_median": 0.9953443301396055
|
| 19 |
+
},
|
| 20 |
+
"7": {
|
| 21 |
+
"pearson_mean": 0.9878606972559397,
|
| 22 |
+
"pearson_median": 0.9980673303694142
|
| 23 |
+
},
|
| 24 |
+
"13": {
|
| 25 |
+
"pearson_mean": 0.973164453423463,
|
| 26 |
+
"pearson_median": 0.997626649452541
|
| 27 |
+
},
|
| 28 |
+
"101": {
|
| 29 |
+
"pearson_mean": 0.9871870550291985,
|
| 30 |
+
"pearson_median": 0.9979962886420427
|
| 31 |
+
}
|
| 32 |
+
},
|
| 33 |
+
"pearson_mean": {
|
| 34 |
+
"mean": 0.9849823057528729,
|
| 35 |
+
"std": 0.006101860752904029,
|
| 36 |
+
"min": 0.973164453423463,
|
| 37 |
+
"max": 0.990660252654851
|
| 38 |
+
},
|
| 39 |
+
"pearson_median": {
|
| 40 |
+
"mean": 0.9972646600972901,
|
| 41 |
+
"std": 0.0009998841273264679
|
| 42 |
+
},
|
| 43 |
+
"note": "--seed seeds BOTH weight init AND the 20% geometry split, so 5 seeds = 5 init+split combos (covers seed-variance AND geometry-split-variance in one set)"
|
| 44 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1A/stats/stats_n2.json
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"molecule": "n2",
|
| 3 |
+
"n_seeds": 5,
|
| 4 |
+
"seeds": [
|
| 5 |
+
42,
|
| 6 |
+
1729,
|
| 7 |
+
7,
|
| 8 |
+
13,
|
| 9 |
+
101
|
| 10 |
+
],
|
| 11 |
+
"per_seed": {
|
| 12 |
+
"42": {
|
| 13 |
+
"pearson_mean": 0.9687031079925534,
|
| 14 |
+
"pearson_median": 0.9974651942012664
|
| 15 |
+
},
|
| 16 |
+
"1729": {
|
| 17 |
+
"pearson_mean": 0.9763465771878704,
|
| 18 |
+
"pearson_median": 0.9994157298869255
|
| 19 |
+
},
|
| 20 |
+
"7": {
|
| 21 |
+
"pearson_mean": 0.8933706270965803,
|
| 22 |
+
"pearson_median": 0.9987278478056885
|
| 23 |
+
},
|
| 24 |
+
"13": {
|
| 25 |
+
"pearson_mean": -0.005315853321413872,
|
| 26 |
+
"pearson_median": -0.0025582571092083598
|
| 27 |
+
},
|
| 28 |
+
"101": {
|
| 29 |
+
"pearson_mean": 0.9347791419659243,
|
| 30 |
+
"pearson_median": 0.9990187758389638
|
| 31 |
+
}
|
| 32 |
+
},
|
| 33 |
+
"pearson_mean": {
|
| 34 |
+
"mean": 0.7535767201843029,
|
| 35 |
+
"std": 0.38057860268603344,
|
| 36 |
+
"min": -0.005315853321413872,
|
| 37 |
+
"max": 0.9763465771878704
|
| 38 |
+
},
|
| 39 |
+
"pearson_median": {
|
| 40 |
+
"mean": 0.7984138581247271,
|
| 41 |
+
"std": 0.40048658996304165
|
| 42 |
+
},
|
| 43 |
+
"note": "--seed seeds BOTH weight init AND the 20% geometry split, so 5 seeds = 5 init+split combos (covers seed-variance AND geometry-split-variance in one set)"
|
| 44 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_beh2.json
ADDED
|
@@ -0,0 +1,173 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "beh2",
|
| 3 |
+
"n_freqs": 200,
|
| 4 |
+
"omega_max": 0.6214139314792998,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 161,
|
| 7 |
+
"n_test": 40,
|
| 8 |
+
"insample_pearson_mean": 0.9993909333787991,
|
| 9 |
+
"heldout_pearson_mean": 0.9988991939485053,
|
| 10 |
+
"heldout_pearson_median": 0.9993675122622385,
|
| 11 |
+
"per_geom": [
|
| 12 |
+
{
|
| 13 |
+
"R": 1.12,
|
| 14 |
+
"pearson": 0.9985265028139029
|
| 15 |
+
},
|
| 16 |
+
{
|
| 17 |
+
"R": 1.14,
|
| 18 |
+
"pearson": 0.9985930633427561
|
| 19 |
+
},
|
| 20 |
+
{
|
| 21 |
+
"R": 1.16,
|
| 22 |
+
"pearson": 0.9978075868976855
|
| 23 |
+
},
|
| 24 |
+
{
|
| 25 |
+
"R": 1.17,
|
| 26 |
+
"pearson": 0.9978170639066768
|
| 27 |
+
},
|
| 28 |
+
{
|
| 29 |
+
"R": 1.22,
|
| 30 |
+
"pearson": 0.998763678922252
|
| 31 |
+
},
|
| 32 |
+
{
|
| 33 |
+
"R": 1.33,
|
| 34 |
+
"pearson": 0.9987901971898914
|
| 35 |
+
},
|
| 36 |
+
{
|
| 37 |
+
"R": 1.34,
|
| 38 |
+
"pearson": 0.998823374321293
|
| 39 |
+
},
|
| 40 |
+
{
|
| 41 |
+
"R": 1.43,
|
| 42 |
+
"pearson": 0.9992497105639941
|
| 43 |
+
},
|
| 44 |
+
{
|
| 45 |
+
"R": 1.55,
|
| 46 |
+
"pearson": 0.998883080270808
|
| 47 |
+
},
|
| 48 |
+
{
|
| 49 |
+
"R": 1.67,
|
| 50 |
+
"pearson": 0.9992081234241089
|
| 51 |
+
},
|
| 52 |
+
{
|
| 53 |
+
"R": 1.71,
|
| 54 |
+
"pearson": 0.9991561302079056
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"R": 1.72,
|
| 58 |
+
"pearson": 0.9991739858741099
|
| 59 |
+
},
|
| 60 |
+
{
|
| 61 |
+
"R": 1.75,
|
| 62 |
+
"pearson": 0.9992923883909125
|
| 63 |
+
},
|
| 64 |
+
{
|
| 65 |
+
"R": 1.81,
|
| 66 |
+
"pearson": 0.9993339195679044
|
| 67 |
+
},
|
| 68 |
+
{
|
| 69 |
+
"R": 1.84,
|
| 70 |
+
"pearson": 0.9993514922508192
|
| 71 |
+
},
|
| 72 |
+
{
|
| 73 |
+
"R": 1.86,
|
| 74 |
+
"pearson": 0.9993631960243466
|
| 75 |
+
},
|
| 76 |
+
{
|
| 77 |
+
"R": 1.9,
|
| 78 |
+
"pearson": 0.9993793898729965
|
| 79 |
+
},
|
| 80 |
+
{
|
| 81 |
+
"R": 1.91,
|
| 82 |
+
"pearson": 0.9993852832517077
|
| 83 |
+
},
|
| 84 |
+
{
|
| 85 |
+
"R": 2.03,
|
| 86 |
+
"pearson": 0.9994520064763625
|
| 87 |
+
},
|
| 88 |
+
{
|
| 89 |
+
"R": 2.07,
|
| 90 |
+
"pearson": 0.9994604651430393
|
| 91 |
+
},
|
| 92 |
+
{
|
| 93 |
+
"R": 2.08,
|
| 94 |
+
"pearson": 0.9994642787863135
|
| 95 |
+
},
|
| 96 |
+
{
|
| 97 |
+
"R": 2.17,
|
| 98 |
+
"pearson": 0.9995045659961644
|
| 99 |
+
},
|
| 100 |
+
{
|
| 101 |
+
"R": 2.2,
|
| 102 |
+
"pearson": 0.9995140869302118
|
| 103 |
+
},
|
| 104 |
+
{
|
| 105 |
+
"R": 2.26,
|
| 106 |
+
"pearson": 0.9995364644669107
|
| 107 |
+
},
|
| 108 |
+
{
|
| 109 |
+
"R": 2.28,
|
| 110 |
+
"pearson": 0.9995426195012018
|
| 111 |
+
},
|
| 112 |
+
{
|
| 113 |
+
"R": 2.33,
|
| 114 |
+
"pearson": 0.9995495972971511
|
| 115 |
+
},
|
| 116 |
+
{
|
| 117 |
+
"R": 2.39,
|
| 118 |
+
"pearson": 0.9995533715126725
|
| 119 |
+
},
|
| 120 |
+
{
|
| 121 |
+
"R": 2.43,
|
| 122 |
+
"pearson": 0.9995547141175514
|
| 123 |
+
},
|
| 124 |
+
{
|
| 125 |
+
"R": 2.45,
|
| 126 |
+
"pearson": 0.9995577209359521
|
| 127 |
+
},
|
| 128 |
+
{
|
| 129 |
+
"R": 2.51,
|
| 130 |
+
"pearson": 0.9995599377834646
|
| 131 |
+
},
|
| 132 |
+
{
|
| 133 |
+
"R": 2.55,
|
| 134 |
+
"pearson": 0.9995596997255753
|
| 135 |
+
},
|
| 136 |
+
{
|
| 137 |
+
"R": 2.64,
|
| 138 |
+
"pearson": 0.9995611452797772
|
| 139 |
+
},
|
| 140 |
+
{
|
| 141 |
+
"R": 2.67,
|
| 142 |
+
"pearson": 0.9991275747793604
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"R": 2.68,
|
| 146 |
+
"pearson": 0.9987344495926408
|
| 147 |
+
},
|
| 148 |
+
{
|
| 149 |
+
"R": 2.69,
|
| 150 |
+
"pearson": 0.9991145858692261
|
| 151 |
+
},
|
| 152 |
+
{
|
| 153 |
+
"R": 2.71,
|
| 154 |
+
"pearson": 0.9995555116866207
|
| 155 |
+
},
|
| 156 |
+
{
|
| 157 |
+
"R": 2.74,
|
| 158 |
+
"pearson": 0.9993727421720096
|
| 159 |
+
},
|
| 160 |
+
{
|
| 161 |
+
"R": 2.75,
|
| 162 |
+
"pearson": 0.9993718285001305
|
| 163 |
+
},
|
| 164 |
+
{
|
| 165 |
+
"R": 2.81,
|
| 166 |
+
"pearson": 0.9995523448738453
|
| 167 |
+
},
|
| 168 |
+
{
|
| 169 |
+
"R": 3.0,
|
| 170 |
+
"pearson": 0.9868698794199612
|
| 171 |
+
}
|
| 172 |
+
]
|
| 173 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_h4.json
ADDED
|
@@ -0,0 +1,213 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "h4",
|
| 3 |
+
"n_freqs": 406,
|
| 4 |
+
"omega_max": 8.085111971678181,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 201,
|
| 7 |
+
"n_test": 50,
|
| 8 |
+
"insample_pearson_mean": 0.9999994304067398,
|
| 9 |
+
"heldout_pearson_mean": 0.5308893141176513,
|
| 10 |
+
"heldout_pearson_median": 0.6184884260513435,
|
| 11 |
+
"per_geom": [
|
| 12 |
+
{
|
| 13 |
+
"R": 0.65,
|
| 14 |
+
"pearson": -6.904237962955551e-05
|
| 15 |
+
},
|
| 16 |
+
{
|
| 17 |
+
"R": 0.66,
|
| 18 |
+
"pearson": 0.057098054238912344
|
| 19 |
+
},
|
| 20 |
+
{
|
| 21 |
+
"R": 0.67,
|
| 22 |
+
"pearson": 0.04164915836143935
|
| 23 |
+
},
|
| 24 |
+
{
|
| 25 |
+
"R": 0.68,
|
| 26 |
+
"pearson": 0.015985404621433424
|
| 27 |
+
},
|
| 28 |
+
{
|
| 29 |
+
"R": 0.69,
|
| 30 |
+
"pearson": 0.0657154562592382
|
| 31 |
+
},
|
| 32 |
+
{
|
| 33 |
+
"R": 0.71,
|
| 34 |
+
"pearson": 0.12289831131819161
|
| 35 |
+
},
|
| 36 |
+
{
|
| 37 |
+
"R": 0.78,
|
| 38 |
+
"pearson": 0.08645394633064951
|
| 39 |
+
},
|
| 40 |
+
{
|
| 41 |
+
"R": 0.89,
|
| 42 |
+
"pearson": 0.013825380412237227
|
| 43 |
+
},
|
| 44 |
+
{
|
| 45 |
+
"R": 0.9,
|
| 46 |
+
"pearson": -0.015490768322316984
|
| 47 |
+
},
|
| 48 |
+
{
|
| 49 |
+
"R": 0.92,
|
| 50 |
+
"pearson": -0.06468507733223343
|
| 51 |
+
},
|
| 52 |
+
{
|
| 53 |
+
"R": 1.02,
|
| 54 |
+
"pearson": -0.03845486513571099
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"R": 1.16,
|
| 58 |
+
"pearson": -0.056529843300152045
|
| 59 |
+
},
|
| 60 |
+
{
|
| 61 |
+
"R": 1.32,
|
| 62 |
+
"pearson": 0.14599723686370195
|
| 63 |
+
},
|
| 64 |
+
{
|
| 65 |
+
"R": 1.36,
|
| 66 |
+
"pearson": 0.1602105966567227
|
| 67 |
+
},
|
| 68 |
+
{
|
| 69 |
+
"R": 1.39,
|
| 70 |
+
"pearson": 0.16043248873916827
|
| 71 |
+
},
|
| 72 |
+
{
|
| 73 |
+
"R": 1.41,
|
| 74 |
+
"pearson": 0.16683460895797836
|
| 75 |
+
},
|
| 76 |
+
{
|
| 77 |
+
"R": 1.49,
|
| 78 |
+
"pearson": 0.20912349840789043
|
| 79 |
+
},
|
| 80 |
+
{
|
| 81 |
+
"R": 1.52,
|
| 82 |
+
"pearson": 0.2327701070992416
|
| 83 |
+
},
|
| 84 |
+
{
|
| 85 |
+
"R": 1.54,
|
| 86 |
+
"pearson": 0.2522472463520916
|
| 87 |
+
},
|
| 88 |
+
{
|
| 89 |
+
"R": 1.6,
|
| 90 |
+
"pearson": 0.19334863346657208
|
| 91 |
+
},
|
| 92 |
+
{
|
| 93 |
+
"R": 1.61,
|
| 94 |
+
"pearson": 0.20998261752979197
|
| 95 |
+
},
|
| 96 |
+
{
|
| 97 |
+
"R": 1.75,
|
| 98 |
+
"pearson": 0.5123710282643253
|
| 99 |
+
},
|
| 100 |
+
{
|
| 101 |
+
"R": 1.8,
|
| 102 |
+
"pearson": 0.6014421264127434
|
| 103 |
+
},
|
| 104 |
+
{
|
| 105 |
+
"R": 1.83,
|
| 106 |
+
"pearson": 0.6355347256899435
|
| 107 |
+
},
|
| 108 |
+
{
|
| 109 |
+
"R": 1.95,
|
| 110 |
+
"pearson": 0.5474203329314425
|
| 111 |
+
},
|
| 112 |
+
{
|
| 113 |
+
"R": 1.96,
|
| 114 |
+
"pearson": 0.5674792913359905
|
| 115 |
+
},
|
| 116 |
+
{
|
| 117 |
+
"R": 2.02,
|
| 118 |
+
"pearson": 0.8215273467247033
|
| 119 |
+
},
|
| 120 |
+
{
|
| 121 |
+
"R": 2.04,
|
| 122 |
+
"pearson": 0.8326609690539551
|
| 123 |
+
},
|
| 124 |
+
{
|
| 125 |
+
"R": 2.07,
|
| 126 |
+
"pearson": 0.8574261184171668
|
| 127 |
+
},
|
| 128 |
+
{
|
| 129 |
+
"R": 2.13,
|
| 130 |
+
"pearson": 0.8872100444647617
|
| 131 |
+
},
|
| 132 |
+
{
|
| 133 |
+
"R": 2.19,
|
| 134 |
+
"pearson": 0.744985888040834
|
| 135 |
+
},
|
| 136 |
+
{
|
| 137 |
+
"R": 2.2,
|
| 138 |
+
"pearson": 0.7525421421424674
|
| 139 |
+
},
|
| 140 |
+
{
|
| 141 |
+
"R": 2.26,
|
| 142 |
+
"pearson": 0.797659377048385
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"R": 2.27,
|
| 146 |
+
"pearson": 0.8026398987540048
|
| 147 |
+
},
|
| 148 |
+
{
|
| 149 |
+
"R": 2.34,
|
| 150 |
+
"pearson": 0.9572863823088241
|
| 151 |
+
},
|
| 152 |
+
{
|
| 153 |
+
"R": 2.38,
|
| 154 |
+
"pearson": 0.963082000643689
|
| 155 |
+
},
|
| 156 |
+
{
|
| 157 |
+
"R": 2.45,
|
| 158 |
+
"pearson": 0.9744656998306916
|
| 159 |
+
},
|
| 160 |
+
{
|
| 161 |
+
"R": 2.47,
|
| 162 |
+
"pearson": 0.9770260022084438
|
| 163 |
+
},
|
| 164 |
+
{
|
| 165 |
+
"R": 2.54,
|
| 166 |
+
"pearson": 0.9365932027596188
|
| 167 |
+
},
|
| 168 |
+
{
|
| 169 |
+
"R": 2.55,
|
| 170 |
+
"pearson": 0.937670317378311
|
| 171 |
+
},
|
| 172 |
+
{
|
| 173 |
+
"R": 2.57,
|
| 174 |
+
"pearson": 0.8933692825618084
|
| 175 |
+
},
|
| 176 |
+
{
|
| 177 |
+
"R": 2.58,
|
| 178 |
+
"pearson": 0.7871190539177699
|
| 179 |
+
},
|
| 180 |
+
{
|
| 181 |
+
"R": 2.59,
|
| 182 |
+
"pearson": 0.898055505442456
|
| 183 |
+
},
|
| 184 |
+
{
|
| 185 |
+
"R": 2.63,
|
| 186 |
+
"pearson": 0.988298748404186
|
| 187 |
+
},
|
| 188 |
+
{
|
| 189 |
+
"R": 2.67,
|
| 190 |
+
"pearson": 0.9907966424999749
|
| 191 |
+
},
|
| 192 |
+
{
|
| 193 |
+
"R": 2.71,
|
| 194 |
+
"pearson": 0.9712893228009316
|
| 195 |
+
},
|
| 196 |
+
{
|
| 197 |
+
"R": 2.72,
|
| 198 |
+
"pearson": 0.971971602405219
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"R": 2.89,
|
| 202 |
+
"pearson": 0.9969027427710415
|
| 203 |
+
},
|
| 204 |
+
{
|
| 205 |
+
"R": 2.92,
|
| 206 |
+
"pearson": 0.9899907320732476
|
| 207 |
+
},
|
| 208 |
+
{
|
| 209 |
+
"R": 2.93,
|
| 210 |
+
"pearson": 0.990306029450409
|
| 211 |
+
}
|
| 212 |
+
]
|
| 213 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_lih.json
ADDED
|
@@ -0,0 +1,189 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "lih",
|
| 3 |
+
"n_freqs": 200,
|
| 4 |
+
"omega_max": 0.4549125625443916,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 177,
|
| 7 |
+
"n_test": 44,
|
| 8 |
+
"insample_pearson_mean": 0.9992978634898558,
|
| 9 |
+
"heldout_pearson_mean": 0.9629572641274146,
|
| 10 |
+
"heldout_pearson_median": 0.9931901547508581,
|
| 11 |
+
"per_geom": [
|
| 12 |
+
{
|
| 13 |
+
"R": 1.13,
|
| 14 |
+
"pearson": 0.7882442631323384
|
| 15 |
+
},
|
| 16 |
+
{
|
| 17 |
+
"R": 1.15,
|
| 18 |
+
"pearson": 0.8141101255854252
|
| 19 |
+
},
|
| 20 |
+
{
|
| 21 |
+
"R": 1.17,
|
| 22 |
+
"pearson": 0.8253267605928698
|
| 23 |
+
},
|
| 24 |
+
{
|
| 25 |
+
"R": 1.19,
|
| 26 |
+
"pearson": 0.8282506663778956
|
| 27 |
+
},
|
| 28 |
+
{
|
| 29 |
+
"R": 1.24,
|
| 30 |
+
"pearson": 0.8611830559512896
|
| 31 |
+
},
|
| 32 |
+
{
|
| 33 |
+
"R": 1.36,
|
| 34 |
+
"pearson": 0.7404387370537596
|
| 35 |
+
},
|
| 36 |
+
{
|
| 37 |
+
"R": 1.37,
|
| 38 |
+
"pearson": 0.7478663064238492
|
| 39 |
+
},
|
| 40 |
+
{
|
| 41 |
+
"R": 1.47,
|
| 42 |
+
"pearson": 0.9549405654334758
|
| 43 |
+
},
|
| 44 |
+
{
|
| 45 |
+
"R": 1.59,
|
| 46 |
+
"pearson": 0.981685038385154
|
| 47 |
+
},
|
| 48 |
+
{
|
| 49 |
+
"R": 1.73,
|
| 50 |
+
"pearson": 0.9939789033049895
|
| 51 |
+
},
|
| 52 |
+
{
|
| 53 |
+
"R": 1.78,
|
| 54 |
+
"pearson": 0.9901996167403087
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"R": 1.79,
|
| 58 |
+
"pearson": 0.9907587621558143
|
| 59 |
+
},
|
| 60 |
+
{
|
| 61 |
+
"R": 1.82,
|
| 62 |
+
"pearson": 0.9964913057430077
|
| 63 |
+
},
|
| 64 |
+
{
|
| 65 |
+
"R": 1.88,
|
| 66 |
+
"pearson": 0.9979498061574859
|
| 67 |
+
},
|
| 68 |
+
{
|
| 69 |
+
"R": 1.91,
|
| 70 |
+
"pearson": 0.9917963305610749
|
| 71 |
+
},
|
| 72 |
+
{
|
| 73 |
+
"R": 1.93,
|
| 74 |
+
"pearson": 0.9919895269742292
|
| 75 |
+
},
|
| 76 |
+
{
|
| 77 |
+
"R": 1.98,
|
| 78 |
+
"pearson": 0.9961203177718138
|
| 79 |
+
},
|
| 80 |
+
{
|
| 81 |
+
"R": 1.99,
|
| 82 |
+
"pearson": 0.9983029346907603
|
| 83 |
+
},
|
| 84 |
+
{
|
| 85 |
+
"R": 2.12,
|
| 86 |
+
"pearson": 0.9937045037731075
|
| 87 |
+
},
|
| 88 |
+
{
|
| 89 |
+
"R": 2.17,
|
| 90 |
+
"pearson": 0.9926758057286089
|
| 91 |
+
},
|
| 92 |
+
{
|
| 93 |
+
"R": 2.29,
|
| 94 |
+
"pearson": 0.9925610642366461
|
| 95 |
+
},
|
| 96 |
+
{
|
| 97 |
+
"R": 2.3,
|
| 98 |
+
"pearson": 0.9925437803881388
|
| 99 |
+
},
|
| 100 |
+
{
|
| 101 |
+
"R": 2.37,
|
| 102 |
+
"pearson": 0.9996634982071548
|
| 103 |
+
},
|
| 104 |
+
{
|
| 105 |
+
"R": 2.38,
|
| 106 |
+
"pearson": 0.9996428930391752
|
| 107 |
+
},
|
| 108 |
+
{
|
| 109 |
+
"R": 2.39,
|
| 110 |
+
"pearson": 0.9996572343821145
|
| 111 |
+
},
|
| 112 |
+
{
|
| 113 |
+
"R": 2.45,
|
| 114 |
+
"pearson": 0.999661699935118
|
| 115 |
+
},
|
| 116 |
+
{
|
| 117 |
+
"R": 2.51,
|
| 118 |
+
"pearson": 0.9980509015773057
|
| 119 |
+
},
|
| 120 |
+
{
|
| 121 |
+
"R": 2.54,
|
| 122 |
+
"pearson": 0.9996397118808392
|
| 123 |
+
},
|
| 124 |
+
{
|
| 125 |
+
"R": 2.57,
|
| 126 |
+
"pearson": 0.9996324027937001
|
| 127 |
+
},
|
| 128 |
+
{
|
| 129 |
+
"R": 2.64,
|
| 130 |
+
"pearson": 0.9915018364316133
|
| 131 |
+
},
|
| 132 |
+
{
|
| 133 |
+
"R": 2.66,
|
| 134 |
+
"pearson": 0.9996081434982583
|
| 135 |
+
},
|
| 136 |
+
{
|
| 137 |
+
"R": 2.68,
|
| 138 |
+
"pearson": 0.9912906781381347
|
| 139 |
+
},
|
| 140 |
+
{
|
| 141 |
+
"R": 2.77,
|
| 142 |
+
"pearson": 0.991801561168926
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"R": 2.83,
|
| 146 |
+
"pearson": 0.9955978920585156
|
| 147 |
+
},
|
| 148 |
+
{
|
| 149 |
+
"R": 2.84,
|
| 150 |
+
"pearson": 0.9983057539676595
|
| 151 |
+
},
|
| 152 |
+
{
|
| 153 |
+
"R": 2.86,
|
| 154 |
+
"pearson": 0.999512592435533
|
| 155 |
+
},
|
| 156 |
+
{
|
| 157 |
+
"R": 2.88,
|
| 158 |
+
"pearson": 0.9994995245636318
|
| 159 |
+
},
|
| 160 |
+
{
|
| 161 |
+
"R": 2.97,
|
| 162 |
+
"pearson": 0.9892232898648328
|
| 163 |
+
},
|
| 164 |
+
{
|
| 165 |
+
"R": 3.01,
|
| 166 |
+
"pearson": 0.988872180810548
|
| 167 |
+
},
|
| 168 |
+
{
|
| 169 |
+
"R": 3.1,
|
| 170 |
+
"pearson": 0.9993245630795524
|
| 171 |
+
},
|
| 172 |
+
{
|
| 173 |
+
"R": 3.13,
|
| 174 |
+
"pearson": 0.9967843447241862
|
| 175 |
+
},
|
| 176 |
+
{
|
| 177 |
+
"R": 3.16,
|
| 178 |
+
"pearson": 0.9983613575800995
|
| 179 |
+
},
|
| 180 |
+
{
|
| 181 |
+
"R": 3.17,
|
| 182 |
+
"pearson": 0.9983468834143656
|
| 183 |
+
},
|
| 184 |
+
{
|
| 185 |
+
"R": 3.2,
|
| 186 |
+
"pearson": 0.9750225008929359
|
| 187 |
+
}
|
| 188 |
+
]
|
| 189 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/1C_linharm/baseline_linharm_n2.json
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "n2",
|
| 3 |
+
"n_freqs": 200,
|
| 4 |
+
"omega_max": 1.4223474431637306,
|
| 5 |
+
"seed": 42,
|
| 6 |
+
"n_train": 113,
|
| 7 |
+
"n_test": 28,
|
| 8 |
+
"insample_pearson_mean": 0.9996354299087061,
|
| 9 |
+
"heldout_pearson_mean": 0.4410797667936554,
|
| 10 |
+
"heldout_pearson_median": 0.35501794032375894,
|
| 11 |
+
"per_geom": [
|
| 12 |
+
{
|
| 13 |
+
"R": 1.0,
|
| 14 |
+
"pearson": 0.13908732967707854
|
| 15 |
+
},
|
| 16 |
+
{
|
| 17 |
+
"R": 1.01,
|
| 18 |
+
"pearson": 0.16198383043939685
|
| 19 |
+
},
|
| 20 |
+
{
|
| 21 |
+
"R": 1.06,
|
| 22 |
+
"pearson": 0.3128316574068097
|
| 23 |
+
},
|
| 24 |
+
{
|
| 25 |
+
"R": 1.14,
|
| 26 |
+
"pearson": 0.4615194788692561
|
| 27 |
+
},
|
| 28 |
+
{
|
| 29 |
+
"R": 1.4,
|
| 30 |
+
"pearson": 0.5591042626116781
|
| 31 |
+
},
|
| 32 |
+
{
|
| 33 |
+
"R": 1.41,
|
| 34 |
+
"pearson": 0.571694438496232
|
| 35 |
+
},
|
| 36 |
+
{
|
| 37 |
+
"R": 1.46,
|
| 38 |
+
"pearson": 0.9013619942784348
|
| 39 |
+
},
|
| 40 |
+
{
|
| 41 |
+
"R": 1.49,
|
| 42 |
+
"pearson": 0.9187672999460731
|
| 43 |
+
},
|
| 44 |
+
{
|
| 45 |
+
"R": 1.55,
|
| 46 |
+
"pearson": 0.6740654158794506
|
| 47 |
+
},
|
| 48 |
+
{
|
| 49 |
+
"R": 1.56,
|
| 50 |
+
"pearson": 0.3223419400184683
|
| 51 |
+
},
|
| 52 |
+
{
|
| 53 |
+
"R": 1.57,
|
| 54 |
+
"pearson": 0.693235793156926
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"R": 1.65,
|
| 58 |
+
"pearson": 0.9707673584484257
|
| 59 |
+
},
|
| 60 |
+
{
|
| 61 |
+
"R": 1.74,
|
| 62 |
+
"pearson": 0.9833891765027796
|
| 63 |
+
},
|
| 64 |
+
{
|
| 65 |
+
"R": 1.79,
|
| 66 |
+
"pearson": 0.09927463310647969
|
| 67 |
+
},
|
| 68 |
+
{
|
| 69 |
+
"R": 1.81,
|
| 70 |
+
"pearson": 0.1154134796901748
|
| 71 |
+
},
|
| 72 |
+
{
|
| 73 |
+
"R": 1.82,
|
| 74 |
+
"pearson": 0.13452449508584252
|
| 75 |
+
},
|
| 76 |
+
{
|
| 77 |
+
"R": 1.86,
|
| 78 |
+
"pearson": 0.18966628374864314
|
| 79 |
+
},
|
| 80 |
+
{
|
| 81 |
+
"R": 1.91,
|
| 82 |
+
"pearson": 0.1519535390403923
|
| 83 |
+
},
|
| 84 |
+
{
|
| 85 |
+
"R": 1.92,
|
| 86 |
+
"pearson": 0.17178159802049564
|
| 87 |
+
},
|
| 88 |
+
{
|
| 89 |
+
"R": 1.97,
|
| 90 |
+
"pearson": 0.35218317378674996
|
| 91 |
+
},
|
| 92 |
+
{
|
| 93 |
+
"R": 2.0,
|
| 94 |
+
"pearson": 0.3993320096238374
|
| 95 |
+
},
|
| 96 |
+
{
|
| 97 |
+
"R": 2.06,
|
| 98 |
+
"pearson": 0.24045999655485525
|
| 99 |
+
},
|
| 100 |
+
{
|
| 101 |
+
"R": 2.07,
|
| 102 |
+
"pearson": 0.25798103133448397
|
| 103 |
+
},
|
| 104 |
+
{
|
| 105 |
+
"R": 2.09,
|
| 106 |
+
"pearson": 0.5367855438378514
|
| 107 |
+
},
|
| 108 |
+
{
|
| 109 |
+
"R": 2.11,
|
| 110 |
+
"pearson": 0.291272888366772
|
| 111 |
+
},
|
| 112 |
+
{
|
| 113 |
+
"R": 2.16,
|
| 114 |
+
"pearson": 0.6252783018362089
|
| 115 |
+
},
|
| 116 |
+
{
|
| 117 |
+
"R": 2.25,
|
| 118 |
+
"pearson": 0.3578527068607679
|
| 119 |
+
},
|
| 120 |
+
{
|
| 121 |
+
"R": 2.28,
|
| 122 |
+
"pearson": 0.7563238135977869
|
| 123 |
+
}
|
| 124 |
+
]
|
| 125 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_beh2.json
ADDED
|
@@ -0,0 +1,167 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "beh2",
|
| 3 |
+
"params": 12079992,
|
| 4 |
+
"heldout_pearson_mean": 0.7414069154139572,
|
| 5 |
+
"per_geom": [
|
| 6 |
+
{
|
| 7 |
+
"R": 1.1200000047683716,
|
| 8 |
+
"pearson": 0.12406974023296913
|
| 9 |
+
},
|
| 10 |
+
{
|
| 11 |
+
"R": 1.1399999856948853,
|
| 12 |
+
"pearson": -0.10470993225320965
|
| 13 |
+
},
|
| 14 |
+
{
|
| 15 |
+
"R": 1.159999966621399,
|
| 16 |
+
"pearson": -0.2302857342192635
|
| 17 |
+
},
|
| 18 |
+
{
|
| 19 |
+
"R": 1.1699999570846558,
|
| 20 |
+
"pearson": 0.004942928154230994
|
| 21 |
+
},
|
| 22 |
+
{
|
| 23 |
+
"R": 1.2200000286102295,
|
| 24 |
+
"pearson": 0.250410352008301
|
| 25 |
+
},
|
| 26 |
+
{
|
| 27 |
+
"R": 1.3300000429153442,
|
| 28 |
+
"pearson": 0.496763196404147
|
| 29 |
+
},
|
| 30 |
+
{
|
| 31 |
+
"R": 1.340000033378601,
|
| 32 |
+
"pearson": 0.45683029364638017
|
| 33 |
+
},
|
| 34 |
+
{
|
| 35 |
+
"R": 1.4299999475479126,
|
| 36 |
+
"pearson": 0.9255838280299593
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"R": 1.5499999523162842,
|
| 40 |
+
"pearson": 0.9650928110165259
|
| 41 |
+
},
|
| 42 |
+
{
|
| 43 |
+
"R": 1.6699999570846558,
|
| 44 |
+
"pearson": 0.975092088590385
|
| 45 |
+
},
|
| 46 |
+
{
|
| 47 |
+
"R": 1.7100000381469727,
|
| 48 |
+
"pearson": 0.8700976325004498
|
| 49 |
+
},
|
| 50 |
+
{
|
| 51 |
+
"R": 1.7200000286102295,
|
| 52 |
+
"pearson": 0.8576906222813455
|
| 53 |
+
},
|
| 54 |
+
{
|
| 55 |
+
"R": 1.75,
|
| 56 |
+
"pearson": 0.9526025293442022
|
| 57 |
+
},
|
| 58 |
+
{
|
| 59 |
+
"R": 1.809999942779541,
|
| 60 |
+
"pearson": 0.9501640028389033
|
| 61 |
+
},
|
| 62 |
+
{
|
| 63 |
+
"R": 1.840000033378601,
|
| 64 |
+
"pearson": 0.9402546672221359
|
| 65 |
+
},
|
| 66 |
+
{
|
| 67 |
+
"R": 1.8600000143051147,
|
| 68 |
+
"pearson": 0.9419208580100732
|
| 69 |
+
},
|
| 70 |
+
{
|
| 71 |
+
"R": 1.899999976158142,
|
| 72 |
+
"pearson": 0.8506914529255067
|
| 73 |
+
},
|
| 74 |
+
{
|
| 75 |
+
"R": 1.909999966621399,
|
| 76 |
+
"pearson": 0.8445176151604578
|
| 77 |
+
},
|
| 78 |
+
{
|
| 79 |
+
"R": 2.0299999713897705,
|
| 80 |
+
"pearson": 0.8000888638090926
|
| 81 |
+
},
|
| 82 |
+
{
|
| 83 |
+
"R": 2.069999933242798,
|
| 84 |
+
"pearson": 0.2212626555709276
|
| 85 |
+
},
|
| 86 |
+
{
|
| 87 |
+
"R": 2.0799999237060547,
|
| 88 |
+
"pearson": 0.3418048153073066
|
| 89 |
+
},
|
| 90 |
+
{
|
| 91 |
+
"R": 2.1700000762939453,
|
| 92 |
+
"pearson": 0.7735076464309232
|
| 93 |
+
},
|
| 94 |
+
{
|
| 95 |
+
"R": 2.200000047683716,
|
| 96 |
+
"pearson": 0.8010432948292802
|
| 97 |
+
},
|
| 98 |
+
{
|
| 99 |
+
"R": 2.259999990463257,
|
| 100 |
+
"pearson": 0.8278463501672735
|
| 101 |
+
},
|
| 102 |
+
{
|
| 103 |
+
"R": 2.2799999713897705,
|
| 104 |
+
"pearson": 0.8979672100666546
|
| 105 |
+
},
|
| 106 |
+
{
|
| 107 |
+
"R": 2.3299999237060547,
|
| 108 |
+
"pearson": 0.8839662815006686
|
| 109 |
+
},
|
| 110 |
+
{
|
| 111 |
+
"R": 2.390000104904175,
|
| 112 |
+
"pearson": 0.9260338168871255
|
| 113 |
+
},
|
| 114 |
+
{
|
| 115 |
+
"R": 2.430000066757202,
|
| 116 |
+
"pearson": 0.9312877502204285
|
| 117 |
+
},
|
| 118 |
+
{
|
| 119 |
+
"R": 2.450000047683716,
|
| 120 |
+
"pearson": 0.9543610705009828
|
| 121 |
+
},
|
| 122 |
+
{
|
| 123 |
+
"R": 2.509999990463257,
|
| 124 |
+
"pearson": 0.9683613079426501
|
| 125 |
+
},
|
| 126 |
+
{
|
| 127 |
+
"R": 2.549999952316284,
|
| 128 |
+
"pearson": 0.9667549181878196
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"R": 2.640000104904175,
|
| 132 |
+
"pearson": 0.9799891603172252
|
| 133 |
+
},
|
| 134 |
+
{
|
| 135 |
+
"R": 2.6700000762939453,
|
| 136 |
+
"pearson": 0.88745196158412
|
| 137 |
+
},
|
| 138 |
+
{
|
| 139 |
+
"R": 2.680000066757202,
|
| 140 |
+
"pearson": 0.6894727019218293
|
| 141 |
+
},
|
| 142 |
+
{
|
| 143 |
+
"R": 2.690000057220459,
|
| 144 |
+
"pearson": 0.8764335606770574
|
| 145 |
+
},
|
| 146 |
+
{
|
| 147 |
+
"R": 2.7100000381469727,
|
| 148 |
+
"pearson": 0.9791756836887763
|
| 149 |
+
},
|
| 150 |
+
{
|
| 151 |
+
"R": 2.740000009536743,
|
| 152 |
+
"pearson": 0.96707528828353
|
| 153 |
+
},
|
| 154 |
+
{
|
| 155 |
+
"R": 2.75,
|
| 156 |
+
"pearson": 0.97577176739946
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"R": 2.809999942779541,
|
| 160 |
+
"pearson": 0.9919452482082757
|
| 161 |
+
},
|
| 162 |
+
{
|
| 163 |
+
"R": 3.0,
|
| 164 |
+
"pearson": 0.9429463111633822
|
| 165 |
+
}
|
| 166 |
+
]
|
| 167 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_h4.json
ADDED
|
@@ -0,0 +1,207 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "h4",
|
| 3 |
+
"params": 12079992,
|
| 4 |
+
"heldout_pearson_mean": 0.5190840763868626,
|
| 5 |
+
"per_geom": [
|
| 6 |
+
{
|
| 7 |
+
"R": 0.6499999761581421,
|
| 8 |
+
"pearson": -0.010776259134657695
|
| 9 |
+
},
|
| 10 |
+
{
|
| 11 |
+
"R": 0.6600000262260437,
|
| 12 |
+
"pearson": -0.0037411547616915198
|
| 13 |
+
},
|
| 14 |
+
{
|
| 15 |
+
"R": 0.6700000166893005,
|
| 16 |
+
"pearson": 0.005284408387040099
|
| 17 |
+
},
|
| 18 |
+
{
|
| 19 |
+
"R": 0.6800000071525574,
|
| 20 |
+
"pearson": 0.005108995134035132
|
| 21 |
+
},
|
| 22 |
+
{
|
| 23 |
+
"R": 0.6899999976158142,
|
| 24 |
+
"pearson": 0.010722461029747549
|
| 25 |
+
},
|
| 26 |
+
{
|
| 27 |
+
"R": 0.7099999785423279,
|
| 28 |
+
"pearson": 0.008379449609216398
|
| 29 |
+
},
|
| 30 |
+
{
|
| 31 |
+
"R": 0.7799999713897705,
|
| 32 |
+
"pearson": 0.0006729546927709806
|
| 33 |
+
},
|
| 34 |
+
{
|
| 35 |
+
"R": 0.8899999856948853,
|
| 36 |
+
"pearson": -0.005584915486561883
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"R": 0.8999999761581421,
|
| 40 |
+
"pearson": 0.006090072395711701
|
| 41 |
+
},
|
| 42 |
+
{
|
| 43 |
+
"R": 0.9200000166893005,
|
| 44 |
+
"pearson": 0.01302141938390498
|
| 45 |
+
},
|
| 46 |
+
{
|
| 47 |
+
"R": 1.0199999809265137,
|
| 48 |
+
"pearson": 0.011461680086507414
|
| 49 |
+
},
|
| 50 |
+
{
|
| 51 |
+
"R": 1.159999966621399,
|
| 52 |
+
"pearson": 0.09713376685147095
|
| 53 |
+
},
|
| 54 |
+
{
|
| 55 |
+
"R": 1.3200000524520874,
|
| 56 |
+
"pearson": 0.1837887745627587
|
| 57 |
+
},
|
| 58 |
+
{
|
| 59 |
+
"R": 1.3600000143051147,
|
| 60 |
+
"pearson": 0.24302322575110236
|
| 61 |
+
},
|
| 62 |
+
{
|
| 63 |
+
"R": 1.3899999856948853,
|
| 64 |
+
"pearson": 0.20218426791011115
|
| 65 |
+
},
|
| 66 |
+
{
|
| 67 |
+
"R": 1.409999966621399,
|
| 68 |
+
"pearson": 0.20759700346215254
|
| 69 |
+
},
|
| 70 |
+
{
|
| 71 |
+
"R": 1.4900000095367432,
|
| 72 |
+
"pearson": 0.36550952109875723
|
| 73 |
+
},
|
| 74 |
+
{
|
| 75 |
+
"R": 1.5199999809265137,
|
| 76 |
+
"pearson": 0.32583570406774137
|
| 77 |
+
},
|
| 78 |
+
{
|
| 79 |
+
"R": 1.5399999618530273,
|
| 80 |
+
"pearson": 0.3836389520457239
|
| 81 |
+
},
|
| 82 |
+
{
|
| 83 |
+
"R": 1.600000023841858,
|
| 84 |
+
"pearson": 0.2843629746535237
|
| 85 |
+
},
|
| 86 |
+
{
|
| 87 |
+
"R": 1.6100000143051147,
|
| 88 |
+
"pearson": 0.2918344444168942
|
| 89 |
+
},
|
| 90 |
+
{
|
| 91 |
+
"R": 1.75,
|
| 92 |
+
"pearson": 0.5845260187421858
|
| 93 |
+
},
|
| 94 |
+
{
|
| 95 |
+
"R": 1.7999999523162842,
|
| 96 |
+
"pearson": 0.5918148122976302
|
| 97 |
+
},
|
| 98 |
+
{
|
| 99 |
+
"R": 1.8300000429153442,
|
| 100 |
+
"pearson": 0.651181163813059
|
| 101 |
+
},
|
| 102 |
+
{
|
| 103 |
+
"R": 1.9500000476837158,
|
| 104 |
+
"pearson": 0.5945452424475062
|
| 105 |
+
},
|
| 106 |
+
{
|
| 107 |
+
"R": 1.9600000381469727,
|
| 108 |
+
"pearson": 0.6094321444021614
|
| 109 |
+
},
|
| 110 |
+
{
|
| 111 |
+
"R": 2.0199999809265137,
|
| 112 |
+
"pearson": 0.7573495689632733
|
| 113 |
+
},
|
| 114 |
+
{
|
| 115 |
+
"R": 2.0399999618530273,
|
| 116 |
+
"pearson": 0.7694120600000487
|
| 117 |
+
},
|
| 118 |
+
{
|
| 119 |
+
"R": 2.069999933242798,
|
| 120 |
+
"pearson": 0.7981957717886144
|
| 121 |
+
},
|
| 122 |
+
{
|
| 123 |
+
"R": 2.130000114440918,
|
| 124 |
+
"pearson": 0.8276670291982591
|
| 125 |
+
},
|
| 126 |
+
{
|
| 127 |
+
"R": 2.190000057220459,
|
| 128 |
+
"pearson": 0.7082486486395768
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"R": 2.200000047683716,
|
| 132 |
+
"pearson": 0.7314119086569072
|
| 133 |
+
},
|
| 134 |
+
{
|
| 135 |
+
"R": 2.259999990463257,
|
| 136 |
+
"pearson": 0.7769451755511966
|
| 137 |
+
},
|
| 138 |
+
{
|
| 139 |
+
"R": 2.2699999809265137,
|
| 140 |
+
"pearson": 0.7665215852461877
|
| 141 |
+
},
|
| 142 |
+
{
|
| 143 |
+
"R": 2.3399999141693115,
|
| 144 |
+
"pearson": 0.8899686292731934
|
| 145 |
+
},
|
| 146 |
+
{
|
| 147 |
+
"R": 2.380000114440918,
|
| 148 |
+
"pearson": 0.8953423027071431
|
| 149 |
+
},
|
| 150 |
+
{
|
| 151 |
+
"R": 2.450000047683716,
|
| 152 |
+
"pearson": 0.8999896482727155
|
| 153 |
+
},
|
| 154 |
+
{
|
| 155 |
+
"R": 2.4700000286102295,
|
| 156 |
+
"pearson": 0.9026967000464047
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"R": 2.5399999618530273,
|
| 160 |
+
"pearson": 0.8715482845660215
|
| 161 |
+
},
|
| 162 |
+
{
|
| 163 |
+
"R": 2.549999952316284,
|
| 164 |
+
"pearson": 0.8648129016557318
|
| 165 |
+
},
|
| 166 |
+
{
|
| 167 |
+
"R": 2.569999933242798,
|
| 168 |
+
"pearson": 0.8284247862571059
|
| 169 |
+
},
|
| 170 |
+
{
|
| 171 |
+
"R": 2.5799999237060547,
|
| 172 |
+
"pearson": 0.7618405916158628
|
| 173 |
+
},
|
| 174 |
+
{
|
| 175 |
+
"R": 2.5899999141693115,
|
| 176 |
+
"pearson": 0.8480495960539279
|
| 177 |
+
},
|
| 178 |
+
{
|
| 179 |
+
"R": 2.630000114440918,
|
| 180 |
+
"pearson": 0.9206550530968353
|
| 181 |
+
},
|
| 182 |
+
{
|
| 183 |
+
"R": 2.6700000762939453,
|
| 184 |
+
"pearson": 0.91864563920956
|
| 185 |
+
},
|
| 186 |
+
{
|
| 187 |
+
"R": 2.7100000381469727,
|
| 188 |
+
"pearson": 0.8935264705477931
|
| 189 |
+
},
|
| 190 |
+
{
|
| 191 |
+
"R": 2.7200000286102295,
|
| 192 |
+
"pearson": 0.8960751829846968
|
| 193 |
+
},
|
| 194 |
+
{
|
| 195 |
+
"R": 2.890000104904175,
|
| 196 |
+
"pearson": 0.9339754228939883
|
| 197 |
+
},
|
| 198 |
+
{
|
| 199 |
+
"R": 2.9200000762939453,
|
| 200 |
+
"pearson": 0.9174304192204649
|
| 201 |
+
},
|
| 202 |
+
{
|
| 203 |
+
"R": 2.930000066757202,
|
| 204 |
+
"pearson": 0.9184233150388141
|
| 205 |
+
}
|
| 206 |
+
]
|
| 207 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_lih.json
ADDED
|
@@ -0,0 +1,183 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "lih",
|
| 3 |
+
"params": 12079992,
|
| 4 |
+
"heldout_pearson_mean": 0.9185032892944026,
|
| 5 |
+
"per_geom": [
|
| 6 |
+
{
|
| 7 |
+
"R": 1.1299999952316284,
|
| 8 |
+
"pearson": 0.705149294292106
|
| 9 |
+
},
|
| 10 |
+
{
|
| 11 |
+
"R": 1.149999976158142,
|
| 12 |
+
"pearson": 0.7531020822822894
|
| 13 |
+
},
|
| 14 |
+
{
|
| 15 |
+
"R": 1.1699999570846558,
|
| 16 |
+
"pearson": 0.7957631070638777
|
| 17 |
+
},
|
| 18 |
+
{
|
| 19 |
+
"R": 1.190000057220459,
|
| 20 |
+
"pearson": 0.8753451279980241
|
| 21 |
+
},
|
| 22 |
+
{
|
| 23 |
+
"R": 1.2400000095367432,
|
| 24 |
+
"pearson": 0.9434477928457992
|
| 25 |
+
},
|
| 26 |
+
{
|
| 27 |
+
"R": 1.3600000143051147,
|
| 28 |
+
"pearson": 0.9505107945671737
|
| 29 |
+
},
|
| 30 |
+
{
|
| 31 |
+
"R": 1.3700000047683716,
|
| 32 |
+
"pearson": 0.9664224903506555
|
| 33 |
+
},
|
| 34 |
+
{
|
| 35 |
+
"R": 1.4700000286102295,
|
| 36 |
+
"pearson": 0.9875766919846755
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"R": 1.590000033378601,
|
| 40 |
+
"pearson": 0.995386232117605
|
| 41 |
+
},
|
| 42 |
+
{
|
| 43 |
+
"R": 1.7300000190734863,
|
| 44 |
+
"pearson": 0.9985469340569776
|
| 45 |
+
},
|
| 46 |
+
{
|
| 47 |
+
"R": 1.7799999713897705,
|
| 48 |
+
"pearson": 0.9907935456221088
|
| 49 |
+
},
|
| 50 |
+
{
|
| 51 |
+
"R": 1.7899999618530273,
|
| 52 |
+
"pearson": 0.9886275554810041
|
| 53 |
+
},
|
| 54 |
+
{
|
| 55 |
+
"R": 1.8200000524520874,
|
| 56 |
+
"pearson": 0.9907566875842819
|
| 57 |
+
},
|
| 58 |
+
{
|
| 59 |
+
"R": 1.8799999952316284,
|
| 60 |
+
"pearson": 0.9926751573995659
|
| 61 |
+
},
|
| 62 |
+
{
|
| 63 |
+
"R": 1.909999966621399,
|
| 64 |
+
"pearson": 0.9782446381825839
|
| 65 |
+
},
|
| 66 |
+
{
|
| 67 |
+
"R": 1.9299999475479126,
|
| 68 |
+
"pearson": 0.9794555379457189
|
| 69 |
+
},
|
| 70 |
+
{
|
| 71 |
+
"R": 1.9800000190734863,
|
| 72 |
+
"pearson": 0.9402991186969508
|
| 73 |
+
},
|
| 74 |
+
{
|
| 75 |
+
"R": 1.9900000095367432,
|
| 76 |
+
"pearson": 0.9457081032082048
|
| 77 |
+
},
|
| 78 |
+
{
|
| 79 |
+
"R": 2.119999885559082,
|
| 80 |
+
"pearson": 0.9538012031789386
|
| 81 |
+
},
|
| 82 |
+
{
|
| 83 |
+
"R": 2.1700000762939453,
|
| 84 |
+
"pearson": 0.960837990232477
|
| 85 |
+
},
|
| 86 |
+
{
|
| 87 |
+
"R": 2.2899999618530273,
|
| 88 |
+
"pearson": 0.8387014266799346
|
| 89 |
+
},
|
| 90 |
+
{
|
| 91 |
+
"R": 2.299999952316284,
|
| 92 |
+
"pearson": 0.8389626102428901
|
| 93 |
+
},
|
| 94 |
+
{
|
| 95 |
+
"R": 2.369999885559082,
|
| 96 |
+
"pearson": 0.7454112154379701
|
| 97 |
+
},
|
| 98 |
+
{
|
| 99 |
+
"R": 2.380000114440918,
|
| 100 |
+
"pearson": 0.38160192048548264
|
| 101 |
+
},
|
| 102 |
+
{
|
| 103 |
+
"R": 2.390000104904175,
|
| 104 |
+
"pearson": 0.7781265093054511
|
| 105 |
+
},
|
| 106 |
+
{
|
| 107 |
+
"R": 2.450000047683716,
|
| 108 |
+
"pearson": 0.9589381027162723
|
| 109 |
+
},
|
| 110 |
+
{
|
| 111 |
+
"R": 2.509999990463257,
|
| 112 |
+
"pearson": 0.9428314662380028
|
| 113 |
+
},
|
| 114 |
+
{
|
| 115 |
+
"R": 2.5399999618530273,
|
| 116 |
+
"pearson": 0.9421260112588712
|
| 117 |
+
},
|
| 118 |
+
{
|
| 119 |
+
"R": 2.569999933242798,
|
| 120 |
+
"pearson": 0.9583735646304736
|
| 121 |
+
},
|
| 122 |
+
{
|
| 123 |
+
"R": 2.640000104904175,
|
| 124 |
+
"pearson": 0.9563263569835165
|
| 125 |
+
},
|
| 126 |
+
{
|
| 127 |
+
"R": 2.6600000858306885,
|
| 128 |
+
"pearson": 0.9647398389801674
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"R": 2.680000066757202,
|
| 132 |
+
"pearson": 0.9619872243446234
|
| 133 |
+
},
|
| 134 |
+
{
|
| 135 |
+
"R": 2.7699999809265137,
|
| 136 |
+
"pearson": 0.9673297592009225
|
| 137 |
+
},
|
| 138 |
+
{
|
| 139 |
+
"R": 2.8299999237060547,
|
| 140 |
+
"pearson": 0.9141246104465319
|
| 141 |
+
},
|
| 142 |
+
{
|
| 143 |
+
"R": 2.8399999141693115,
|
| 144 |
+
"pearson": 0.9129907223564385
|
| 145 |
+
},
|
| 146 |
+
{
|
| 147 |
+
"R": 2.859999895095825,
|
| 148 |
+
"pearson": 0.979096208514879
|
| 149 |
+
},
|
| 150 |
+
{
|
| 151 |
+
"R": 2.880000114440918,
|
| 152 |
+
"pearson": 0.9802697450130837
|
| 153 |
+
},
|
| 154 |
+
{
|
| 155 |
+
"R": 2.9700000286102295,
|
| 156 |
+
"pearson": 0.9794544926906587
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"R": 3.009999990463257,
|
| 160 |
+
"pearson": 0.9810882115016397
|
| 161 |
+
},
|
| 162 |
+
{
|
| 163 |
+
"R": 3.0999999046325684,
|
| 164 |
+
"pearson": 0.9920465744479654
|
| 165 |
+
},
|
| 166 |
+
{
|
| 167 |
+
"R": 3.130000114440918,
|
| 168 |
+
"pearson": 0.9834850705273326
|
| 169 |
+
},
|
| 170 |
+
{
|
| 171 |
+
"R": 3.1600000858306885,
|
| 172 |
+
"pearson": 0.9528766892916158
|
| 173 |
+
},
|
| 174 |
+
{
|
| 175 |
+
"R": 3.1700000762939453,
|
| 176 |
+
"pearson": 0.9479837448033646
|
| 177 |
+
},
|
| 178 |
+
{
|
| 179 |
+
"R": 3.200000047683716,
|
| 180 |
+
"pearson": 0.8628225677646076
|
| 181 |
+
}
|
| 182 |
+
]
|
| 183 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2A_fourmlp/baseline_fourmlp_n2.json
ADDED
|
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "n2",
|
| 3 |
+
"params": 12079992,
|
| 4 |
+
"heldout_pearson_mean": 0.38809258843615396,
|
| 5 |
+
"per_geom": [
|
| 6 |
+
{
|
| 7 |
+
"R": 1.0,
|
| 8 |
+
"pearson": -0.022013298675242102
|
| 9 |
+
},
|
| 10 |
+
{
|
| 11 |
+
"R": 1.0099999904632568,
|
| 12 |
+
"pearson": -0.03952413913329567
|
| 13 |
+
},
|
| 14 |
+
{
|
| 15 |
+
"R": 1.059999942779541,
|
| 16 |
+
"pearson": 0.09995845251690859
|
| 17 |
+
},
|
| 18 |
+
{
|
| 19 |
+
"R": 1.1399999856948853,
|
| 20 |
+
"pearson": 0.12533394390109143
|
| 21 |
+
},
|
| 22 |
+
{
|
| 23 |
+
"R": 1.399999976158142,
|
| 24 |
+
"pearson": 0.31273426675554283
|
| 25 |
+
},
|
| 26 |
+
{
|
| 27 |
+
"R": 1.409999966621399,
|
| 28 |
+
"pearson": 0.3679236299042807
|
| 29 |
+
},
|
| 30 |
+
{
|
| 31 |
+
"R": 1.4600000381469727,
|
| 32 |
+
"pearson": 0.5545595282525265
|
| 33 |
+
},
|
| 34 |
+
{
|
| 35 |
+
"R": 1.4900000095367432,
|
| 36 |
+
"pearson": 0.6585635726483793
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"R": 1.5499999523162842,
|
| 40 |
+
"pearson": 0.4397413648543802
|
| 41 |
+
},
|
| 42 |
+
{
|
| 43 |
+
"R": 1.559999942779541,
|
| 44 |
+
"pearson": -0.020495583862880355
|
| 45 |
+
},
|
| 46 |
+
{
|
| 47 |
+
"R": 1.5700000524520874,
|
| 48 |
+
"pearson": 0.3760720230871255
|
| 49 |
+
},
|
| 50 |
+
{
|
| 51 |
+
"R": 1.649999976158142,
|
| 52 |
+
"pearson": 0.8221250646007917
|
| 53 |
+
},
|
| 54 |
+
{
|
| 55 |
+
"R": 1.7400000095367432,
|
| 56 |
+
"pearson": 0.8116625809477545
|
| 57 |
+
},
|
| 58 |
+
{
|
| 59 |
+
"R": 1.7899999618530273,
|
| 60 |
+
"pearson": 0.12400753977659708
|
| 61 |
+
},
|
| 62 |
+
{
|
| 63 |
+
"R": 1.809999942779541,
|
| 64 |
+
"pearson": 0.08067603898245848
|
| 65 |
+
},
|
| 66 |
+
{
|
| 67 |
+
"R": 1.8200000524520874,
|
| 68 |
+
"pearson": 0.17125557985823417
|
| 69 |
+
},
|
| 70 |
+
{
|
| 71 |
+
"R": 1.8600000143051147,
|
| 72 |
+
"pearson": 0.35987095747910597
|
| 73 |
+
},
|
| 74 |
+
{
|
| 75 |
+
"R": 1.909999966621399,
|
| 76 |
+
"pearson": 0.1966261827738372
|
| 77 |
+
},
|
| 78 |
+
{
|
| 79 |
+
"R": 1.9199999570846558,
|
| 80 |
+
"pearson": 0.26379166344416005
|
| 81 |
+
},
|
| 82 |
+
{
|
| 83 |
+
"R": 1.9700000286102295,
|
| 84 |
+
"pearson": 0.6419649581167827
|
| 85 |
+
},
|
| 86 |
+
{
|
| 87 |
+
"R": 2.0,
|
| 88 |
+
"pearson": 0.708504465991293
|
| 89 |
+
},
|
| 90 |
+
{
|
| 91 |
+
"R": 2.059999942779541,
|
| 92 |
+
"pearson": 0.49187290328226346
|
| 93 |
+
},
|
| 94 |
+
{
|
| 95 |
+
"R": 2.069999933242798,
|
| 96 |
+
"pearson": 0.22533272020390296
|
| 97 |
+
},
|
| 98 |
+
{
|
| 99 |
+
"R": 2.0899999141693115,
|
| 100 |
+
"pearson": 0.48427089469392576
|
| 101 |
+
},
|
| 102 |
+
{
|
| 103 |
+
"R": 2.109999895095825,
|
| 104 |
+
"pearson": 0.5173876157139061
|
| 105 |
+
},
|
| 106 |
+
{
|
| 107 |
+
"R": 2.1600000858306885,
|
| 108 |
+
"pearson": 0.8747891197346831
|
| 109 |
+
},
|
| 110 |
+
{
|
| 111 |
+
"R": 2.25,
|
| 112 |
+
"pearson": 0.4607697134593778
|
| 113 |
+
},
|
| 114 |
+
{
|
| 115 |
+
"R": 2.2799999713897705,
|
| 116 |
+
"pearson": 0.7788307169044207
|
| 117 |
+
}
|
| 118 |
+
]
|
| 119 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_beh2.json
ADDED
|
@@ -0,0 +1,168 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "beh2",
|
| 3 |
+
"heldout_pearson_mean": 0.08612042770243256,
|
| 4 |
+
"n_sub": 4000,
|
| 5 |
+
"n_pca": 24,
|
| 6 |
+
"per_geom": [
|
| 7 |
+
{
|
| 8 |
+
"R": 1.12,
|
| 9 |
+
"pearson": 0.23229068006839088
|
| 10 |
+
},
|
| 11 |
+
{
|
| 12 |
+
"R": 1.14,
|
| 13 |
+
"pearson": 0.2349040989952469
|
| 14 |
+
},
|
| 15 |
+
{
|
| 16 |
+
"R": 1.16,
|
| 17 |
+
"pearson": 0.2397348301962552
|
| 18 |
+
},
|
| 19 |
+
{
|
| 20 |
+
"R": 1.17,
|
| 21 |
+
"pearson": 0.24267189195534147
|
| 22 |
+
},
|
| 23 |
+
{
|
| 24 |
+
"R": 1.22,
|
| 25 |
+
"pearson": 0.25358526235008133
|
| 26 |
+
},
|
| 27 |
+
{
|
| 28 |
+
"R": 1.33,
|
| 29 |
+
"pearson": 0.2437461027510312
|
| 30 |
+
},
|
| 31 |
+
{
|
| 32 |
+
"R": 1.34,
|
| 33 |
+
"pearson": 0.24312792906454764
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"R": 1.43,
|
| 37 |
+
"pearson": 0.2393422627514949
|
| 38 |
+
},
|
| 39 |
+
{
|
| 40 |
+
"R": 1.55,
|
| 41 |
+
"pearson": 0.02760882818709922
|
| 42 |
+
},
|
| 43 |
+
{
|
| 44 |
+
"R": 1.67,
|
| 45 |
+
"pearson": 0.026545818723150285
|
| 46 |
+
},
|
| 47 |
+
{
|
| 48 |
+
"R": 1.71,
|
| 49 |
+
"pearson": 0.03321773655800702
|
| 50 |
+
},
|
| 51 |
+
{
|
| 52 |
+
"R": 1.72,
|
| 53 |
+
"pearson": 0.03488297917896825
|
| 54 |
+
},
|
| 55 |
+
{
|
| 56 |
+
"R": 1.75,
|
| 57 |
+
"pearson": 0.03946831232171691
|
| 58 |
+
},
|
| 59 |
+
{
|
| 60 |
+
"R": 1.81,
|
| 61 |
+
"pearson": 0.04796945386534725
|
| 62 |
+
},
|
| 63 |
+
{
|
| 64 |
+
"R": 1.84,
|
| 65 |
+
"pearson": 0.051706596554156534
|
| 66 |
+
},
|
| 67 |
+
{
|
| 68 |
+
"R": 1.86,
|
| 69 |
+
"pearson": 0.05377263055358704
|
| 70 |
+
},
|
| 71 |
+
{
|
| 72 |
+
"R": 1.9,
|
| 73 |
+
"pearson": 0.05665907167597524
|
| 74 |
+
},
|
| 75 |
+
{
|
| 76 |
+
"R": 1.91,
|
| 77 |
+
"pearson": 0.0571185339719139
|
| 78 |
+
},
|
| 79 |
+
{
|
| 80 |
+
"R": 2.03,
|
| 81 |
+
"pearson": 0.055229157357452305
|
| 82 |
+
},
|
| 83 |
+
{
|
| 84 |
+
"R": 2.07,
|
| 85 |
+
"pearson": 0.052406864378669
|
| 86 |
+
},
|
| 87 |
+
{
|
| 88 |
+
"R": 2.08,
|
| 89 |
+
"pearson": 0.05171776682100823
|
| 90 |
+
},
|
| 91 |
+
{
|
| 92 |
+
"R": 2.17,
|
| 93 |
+
"pearson": 0.050057912972254884
|
| 94 |
+
},
|
| 95 |
+
{
|
| 96 |
+
"R": 2.2,
|
| 97 |
+
"pearson": 0.05142687245438003
|
| 98 |
+
},
|
| 99 |
+
{
|
| 100 |
+
"R": 2.26,
|
| 101 |
+
"pearson": 0.052507521636021154
|
| 102 |
+
},
|
| 103 |
+
{
|
| 104 |
+
"R": 2.28,
|
| 105 |
+
"pearson": 0.051535280507957235
|
| 106 |
+
},
|
| 107 |
+
{
|
| 108 |
+
"R": 2.33,
|
| 109 |
+
"pearson": 0.04668962645206918
|
| 110 |
+
},
|
| 111 |
+
{
|
| 112 |
+
"R": 2.39,
|
| 113 |
+
"pearson": 0.04118707478643304
|
| 114 |
+
},
|
| 115 |
+
{
|
| 116 |
+
"R": 2.43,
|
| 117 |
+
"pearson": 0.039401710182661365
|
| 118 |
+
},
|
| 119 |
+
{
|
| 120 |
+
"R": 2.45,
|
| 121 |
+
"pearson": 0.03900617715406751
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"R": 2.51,
|
| 125 |
+
"pearson": 0.042250465822096725
|
| 126 |
+
},
|
| 127 |
+
{
|
| 128 |
+
"R": 2.55,
|
| 129 |
+
"pearson": 0.05029260122862376
|
| 130 |
+
},
|
| 131 |
+
{
|
| 132 |
+
"R": 2.64,
|
| 133 |
+
"pearson": 0.053712170648266215
|
| 134 |
+
},
|
| 135 |
+
{
|
| 136 |
+
"R": 2.67,
|
| 137 |
+
"pearson": 0.04726220266479692
|
| 138 |
+
},
|
| 139 |
+
{
|
| 140 |
+
"R": 2.68,
|
| 141 |
+
"pearson": 0.045924284651975275
|
| 142 |
+
},
|
| 143 |
+
{
|
| 144 |
+
"R": 2.69,
|
| 145 |
+
"pearson": 0.04540144026770781
|
| 146 |
+
},
|
| 147 |
+
{
|
| 148 |
+
"R": 2.71,
|
| 149 |
+
"pearson": 0.04719868416322243
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"R": 2.74,
|
| 153 |
+
"pearson": 0.055401782911415766
|
| 154 |
+
},
|
| 155 |
+
{
|
| 156 |
+
"R": 2.75,
|
| 157 |
+
"pearson": 0.05846621250455156
|
| 158 |
+
},
|
| 159 |
+
{
|
| 160 |
+
"R": 2.81,
|
| 161 |
+
"pearson": 0.058717419933472806
|
| 162 |
+
},
|
| 163 |
+
{
|
| 164 |
+
"R": 3.0,
|
| 165 |
+
"pearson": 0.05067085887588755
|
| 166 |
+
}
|
| 167 |
+
]
|
| 168 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_h4.json
ADDED
|
@@ -0,0 +1,208 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "h4",
|
| 3 |
+
"heldout_pearson_mean": 0.07405447413023666,
|
| 4 |
+
"n_sub": 4000,
|
| 5 |
+
"n_pca": 24,
|
| 6 |
+
"per_geom": [
|
| 7 |
+
{
|
| 8 |
+
"R": 0.65,
|
| 9 |
+
"pearson": 0.010833208737873752
|
| 10 |
+
},
|
| 11 |
+
{
|
| 12 |
+
"R": 0.66,
|
| 13 |
+
"pearson": 0.013230151659794638
|
| 14 |
+
},
|
| 15 |
+
{
|
| 16 |
+
"R": 0.67,
|
| 17 |
+
"pearson": 0.011814432470255749
|
| 18 |
+
},
|
| 19 |
+
{
|
| 20 |
+
"R": 0.68,
|
| 21 |
+
"pearson": 0.015180166630644408
|
| 22 |
+
},
|
| 23 |
+
{
|
| 24 |
+
"R": 0.69,
|
| 25 |
+
"pearson": 0.011838711069031097
|
| 26 |
+
},
|
| 27 |
+
{
|
| 28 |
+
"R": 0.71,
|
| 29 |
+
"pearson": 0.011450057588934071
|
| 30 |
+
},
|
| 31 |
+
{
|
| 32 |
+
"R": 0.78,
|
| 33 |
+
"pearson": 0.013681843992635086
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"R": 0.89,
|
| 37 |
+
"pearson": 0.016249489155319704
|
| 38 |
+
},
|
| 39 |
+
{
|
| 40 |
+
"R": 0.9,
|
| 41 |
+
"pearson": 0.01678030600611934
|
| 42 |
+
},
|
| 43 |
+
{
|
| 44 |
+
"R": 0.92,
|
| 45 |
+
"pearson": 0.015142440198252175
|
| 46 |
+
},
|
| 47 |
+
{
|
| 48 |
+
"R": 1.02,
|
| 49 |
+
"pearson": 0.018378883932285598
|
| 50 |
+
},
|
| 51 |
+
{
|
| 52 |
+
"R": 1.16,
|
| 53 |
+
"pearson": 0.022781607972530614
|
| 54 |
+
},
|
| 55 |
+
{
|
| 56 |
+
"R": 1.32,
|
| 57 |
+
"pearson": 0.033346515533240535
|
| 58 |
+
},
|
| 59 |
+
{
|
| 60 |
+
"R": 1.36,
|
| 61 |
+
"pearson": 0.02927153594752981
|
| 62 |
+
},
|
| 63 |
+
{
|
| 64 |
+
"R": 1.39,
|
| 65 |
+
"pearson": 0.03690737325974804
|
| 66 |
+
},
|
| 67 |
+
{
|
| 68 |
+
"R": 1.41,
|
| 69 |
+
"pearson": 0.030905288629582358
|
| 70 |
+
},
|
| 71 |
+
{
|
| 72 |
+
"R": 1.49,
|
| 73 |
+
"pearson": 0.03260556808053941
|
| 74 |
+
},
|
| 75 |
+
{
|
| 76 |
+
"R": 1.52,
|
| 77 |
+
"pearson": 0.033434072294297394
|
| 78 |
+
},
|
| 79 |
+
{
|
| 80 |
+
"R": 1.54,
|
| 81 |
+
"pearson": 0.027172244981041056
|
| 82 |
+
},
|
| 83 |
+
{
|
| 84 |
+
"R": 1.6,
|
| 85 |
+
"pearson": 0.03516273168352029
|
| 86 |
+
},
|
| 87 |
+
{
|
| 88 |
+
"R": 1.61,
|
| 89 |
+
"pearson": 0.03638405965657749
|
| 90 |
+
},
|
| 91 |
+
{
|
| 92 |
+
"R": 1.75,
|
| 93 |
+
"pearson": 0.05301337366092277
|
| 94 |
+
},
|
| 95 |
+
{
|
| 96 |
+
"R": 1.8,
|
| 97 |
+
"pearson": 0.051785548719714476
|
| 98 |
+
},
|
| 99 |
+
{
|
| 100 |
+
"R": 1.83,
|
| 101 |
+
"pearson": 0.061194327678072986
|
| 102 |
+
},
|
| 103 |
+
{
|
| 104 |
+
"R": 1.95,
|
| 105 |
+
"pearson": 0.07750172793331499
|
| 106 |
+
},
|
| 107 |
+
{
|
| 108 |
+
"R": 1.96,
|
| 109 |
+
"pearson": 0.06454064892611858
|
| 110 |
+
},
|
| 111 |
+
{
|
| 112 |
+
"R": 2.02,
|
| 113 |
+
"pearson": 0.059036394135723445
|
| 114 |
+
},
|
| 115 |
+
{
|
| 116 |
+
"R": 2.04,
|
| 117 |
+
"pearson": 0.08130580418631321
|
| 118 |
+
},
|
| 119 |
+
{
|
| 120 |
+
"R": 2.07,
|
| 121 |
+
"pearson": 0.07345898831217774
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"R": 2.13,
|
| 125 |
+
"pearson": 0.08108389058861229
|
| 126 |
+
},
|
| 127 |
+
{
|
| 128 |
+
"R": 2.19,
|
| 129 |
+
"pearson": 0.08443277568890094
|
| 130 |
+
},
|
| 131 |
+
{
|
| 132 |
+
"R": 2.2,
|
| 133 |
+
"pearson": 0.09259565499290735
|
| 134 |
+
},
|
| 135 |
+
{
|
| 136 |
+
"R": 2.26,
|
| 137 |
+
"pearson": 0.09085207691946
|
| 138 |
+
},
|
| 139 |
+
{
|
| 140 |
+
"R": 2.27,
|
| 141 |
+
"pearson": 0.09688191843194432
|
| 142 |
+
},
|
| 143 |
+
{
|
| 144 |
+
"R": 2.34,
|
| 145 |
+
"pearson": 0.10497891710698297
|
| 146 |
+
},
|
| 147 |
+
{
|
| 148 |
+
"R": 2.38,
|
| 149 |
+
"pearson": 0.09384293750346563
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"R": 2.45,
|
| 153 |
+
"pearson": 0.11799723251382417
|
| 154 |
+
},
|
| 155 |
+
{
|
| 156 |
+
"R": 2.47,
|
| 157 |
+
"pearson": 0.13433092983451847
|
| 158 |
+
},
|
| 159 |
+
{
|
| 160 |
+
"R": 2.54,
|
| 161 |
+
"pearson": 0.1265579521337739
|
| 162 |
+
},
|
| 163 |
+
{
|
| 164 |
+
"R": 2.55,
|
| 165 |
+
"pearson": 0.12483002532929358
|
| 166 |
+
},
|
| 167 |
+
{
|
| 168 |
+
"R": 2.57,
|
| 169 |
+
"pearson": 0.12039606192704655
|
| 170 |
+
},
|
| 171 |
+
{
|
| 172 |
+
"R": 2.58,
|
| 173 |
+
"pearson": 0.12210909311435092
|
| 174 |
+
},
|
| 175 |
+
{
|
| 176 |
+
"R": 2.59,
|
| 177 |
+
"pearson": 0.126811443478431
|
| 178 |
+
},
|
| 179 |
+
{
|
| 180 |
+
"R": 2.63,
|
| 181 |
+
"pearson": 0.13641139402031932
|
| 182 |
+
},
|
| 183 |
+
{
|
| 184 |
+
"R": 2.67,
|
| 185 |
+
"pearson": 0.13525236991122794
|
| 186 |
+
},
|
| 187 |
+
{
|
| 188 |
+
"R": 2.71,
|
| 189 |
+
"pearson": 0.13899824779052442
|
| 190 |
+
},
|
| 191 |
+
{
|
| 192 |
+
"R": 2.72,
|
| 193 |
+
"pearson": 0.14152584271866522
|
| 194 |
+
},
|
| 195 |
+
{
|
| 196 |
+
"R": 2.89,
|
| 197 |
+
"pearson": 0.21165028120328616
|
| 198 |
+
},
|
| 199 |
+
{
|
| 200 |
+
"R": 2.92,
|
| 201 |
+
"pearson": 0.2145138147989139
|
| 202 |
+
},
|
| 203 |
+
{
|
| 204 |
+
"R": 2.93,
|
| 205 |
+
"pearson": 0.21228334347327377
|
| 206 |
+
}
|
| 207 |
+
]
|
| 208 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_lih.json
ADDED
|
@@ -0,0 +1,184 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "lih",
|
| 3 |
+
"heldout_pearson_mean": 0.14899838891790654,
|
| 4 |
+
"n_sub": 4000,
|
| 5 |
+
"n_pca": 24,
|
| 6 |
+
"per_geom": [
|
| 7 |
+
{
|
| 8 |
+
"R": 1.13,
|
| 9 |
+
"pearson": 0.1826321399015411
|
| 10 |
+
},
|
| 11 |
+
{
|
| 12 |
+
"R": 1.15,
|
| 13 |
+
"pearson": 0.18792212724696764
|
| 14 |
+
},
|
| 15 |
+
{
|
| 16 |
+
"R": 1.17,
|
| 17 |
+
"pearson": 0.1784672537951109
|
| 18 |
+
},
|
| 19 |
+
{
|
| 20 |
+
"R": 1.19,
|
| 21 |
+
"pearson": 0.12703630110742076
|
| 22 |
+
},
|
| 23 |
+
{
|
| 24 |
+
"R": 1.24,
|
| 25 |
+
"pearson": 0.1683388401669529
|
| 26 |
+
},
|
| 27 |
+
{
|
| 28 |
+
"R": 1.36,
|
| 29 |
+
"pearson": 0.11254850796392982
|
| 30 |
+
},
|
| 31 |
+
{
|
| 32 |
+
"R": 1.37,
|
| 33 |
+
"pearson": 0.11870642419687323
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"R": 1.47,
|
| 37 |
+
"pearson": 0.1475670521176837
|
| 38 |
+
},
|
| 39 |
+
{
|
| 40 |
+
"R": 1.59,
|
| 41 |
+
"pearson": 0.14689322116523804
|
| 42 |
+
},
|
| 43 |
+
{
|
| 44 |
+
"R": 1.73,
|
| 45 |
+
"pearson": 0.19016916767005554
|
| 46 |
+
},
|
| 47 |
+
{
|
| 48 |
+
"R": 1.78,
|
| 49 |
+
"pearson": 0.18741374478273085
|
| 50 |
+
},
|
| 51 |
+
{
|
| 52 |
+
"R": 1.79,
|
| 53 |
+
"pearson": 0.18771462867804758
|
| 54 |
+
},
|
| 55 |
+
{
|
| 56 |
+
"R": 1.82,
|
| 57 |
+
"pearson": 0.19121469799448937
|
| 58 |
+
},
|
| 59 |
+
{
|
| 60 |
+
"R": 1.88,
|
| 61 |
+
"pearson": 0.16748080781009467
|
| 62 |
+
},
|
| 63 |
+
{
|
| 64 |
+
"R": 1.91,
|
| 65 |
+
"pearson": 0.16483850669123837
|
| 66 |
+
},
|
| 67 |
+
{
|
| 68 |
+
"R": 1.93,
|
| 69 |
+
"pearson": 0.1655909589042965
|
| 70 |
+
},
|
| 71 |
+
{
|
| 72 |
+
"R": 1.98,
|
| 73 |
+
"pearson": 0.19200603754131043
|
| 74 |
+
},
|
| 75 |
+
{
|
| 76 |
+
"R": 1.99,
|
| 77 |
+
"pearson": 0.1923637021523953
|
| 78 |
+
},
|
| 79 |
+
{
|
| 80 |
+
"R": 2.12,
|
| 81 |
+
"pearson": 0.18526377833000707
|
| 82 |
+
},
|
| 83 |
+
{
|
| 84 |
+
"R": 2.17,
|
| 85 |
+
"pearson": 0.1596885744390285
|
| 86 |
+
},
|
| 87 |
+
{
|
| 88 |
+
"R": 2.29,
|
| 89 |
+
"pearson": 0.14951819098416858
|
| 90 |
+
},
|
| 91 |
+
{
|
| 92 |
+
"R": 2.3,
|
| 93 |
+
"pearson": 0.14855835755945052
|
| 94 |
+
},
|
| 95 |
+
{
|
| 96 |
+
"R": 2.37,
|
| 97 |
+
"pearson": 0.1681727957649205
|
| 98 |
+
},
|
| 99 |
+
{
|
| 100 |
+
"R": 2.38,
|
| 101 |
+
"pearson": 0.16773616106910463
|
| 102 |
+
},
|
| 103 |
+
{
|
| 104 |
+
"R": 2.39,
|
| 105 |
+
"pearson": 0.1673763680511418
|
| 106 |
+
},
|
| 107 |
+
{
|
| 108 |
+
"R": 2.45,
|
| 109 |
+
"pearson": 0.16633873688643103
|
| 110 |
+
},
|
| 111 |
+
{
|
| 112 |
+
"R": 2.51,
|
| 113 |
+
"pearson": 0.1651166322840636
|
| 114 |
+
},
|
| 115 |
+
{
|
| 116 |
+
"R": 2.54,
|
| 117 |
+
"pearson": 0.16306532876785163
|
| 118 |
+
},
|
| 119 |
+
{
|
| 120 |
+
"R": 2.57,
|
| 121 |
+
"pearson": 0.15911478030465392
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"R": 2.64,
|
| 125 |
+
"pearson": 0.12169136804627761
|
| 126 |
+
},
|
| 127 |
+
{
|
| 128 |
+
"R": 2.66,
|
| 129 |
+
"pearson": 0.13885636153272704
|
| 130 |
+
},
|
| 131 |
+
{
|
| 132 |
+
"R": 2.68,
|
| 133 |
+
"pearson": 0.11471988054858742
|
| 134 |
+
},
|
| 135 |
+
{
|
| 136 |
+
"R": 2.77,
|
| 137 |
+
"pearson": 0.13537124100088552
|
| 138 |
+
},
|
| 139 |
+
{
|
| 140 |
+
"R": 2.83,
|
| 141 |
+
"pearson": 0.13632762510061577
|
| 142 |
+
},
|
| 143 |
+
{
|
| 144 |
+
"R": 2.84,
|
| 145 |
+
"pearson": 0.13608164441194026
|
| 146 |
+
},
|
| 147 |
+
{
|
| 148 |
+
"R": 2.86,
|
| 149 |
+
"pearson": 0.1348912208389391
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"R": 2.88,
|
| 153 |
+
"pearson": 0.13239694992929657
|
| 154 |
+
},
|
| 155 |
+
{
|
| 156 |
+
"R": 2.97,
|
| 157 |
+
"pearson": 0.10421967333433546
|
| 158 |
+
},
|
| 159 |
+
{
|
| 160 |
+
"R": 3.01,
|
| 161 |
+
"pearson": 0.11323355667599212
|
| 162 |
+
},
|
| 163 |
+
{
|
| 164 |
+
"R": 3.1,
|
| 165 |
+
"pearson": 0.11615495435208727
|
| 166 |
+
},
|
| 167 |
+
{
|
| 168 |
+
"R": 3.13,
|
| 169 |
+
"pearson": 0.11254880575679481
|
| 170 |
+
},
|
| 171 |
+
{
|
| 172 |
+
"R": 3.16,
|
| 173 |
+
"pearson": 0.10037638690701402
|
| 174 |
+
},
|
| 175 |
+
{
|
| 176 |
+
"R": 3.17,
|
| 177 |
+
"pearson": 0.09303617157020919
|
| 178 |
+
},
|
| 179 |
+
{
|
| 180 |
+
"R": 3.2,
|
| 181 |
+
"pearson": 0.0571694480549879
|
| 182 |
+
}
|
| 183 |
+
]
|
| 184 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2B_gpkrr/baseline_gpkrr_n2.json
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"mol": "n2",
|
| 3 |
+
"heldout_pearson_mean": 0.08618221195592181,
|
| 4 |
+
"n_sub": 4000,
|
| 5 |
+
"n_pca": 24,
|
| 6 |
+
"per_geom": [
|
| 7 |
+
{
|
| 8 |
+
"R": 1.0,
|
| 9 |
+
"pearson": 0.0075743115067598895
|
| 10 |
+
},
|
| 11 |
+
{
|
| 12 |
+
"R": 1.01,
|
| 13 |
+
"pearson": 0.006655970820603021
|
| 14 |
+
},
|
| 15 |
+
{
|
| 16 |
+
"R": 1.06,
|
| 17 |
+
"pearson": 0.0006913573742866363
|
| 18 |
+
},
|
| 19 |
+
{
|
| 20 |
+
"R": 1.14,
|
| 21 |
+
"pearson": 0.0045048545530925466
|
| 22 |
+
},
|
| 23 |
+
{
|
| 24 |
+
"R": 1.4,
|
| 25 |
+
"pearson": 0.0224579665612563
|
| 26 |
+
},
|
| 27 |
+
{
|
| 28 |
+
"R": 1.41,
|
| 29 |
+
"pearson": 0.01893521052093848
|
| 30 |
+
},
|
| 31 |
+
{
|
| 32 |
+
"R": 1.46,
|
| 33 |
+
"pearson": 0.00902173060129698
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"R": 1.49,
|
| 37 |
+
"pearson": 0.018846531922505
|
| 38 |
+
},
|
| 39 |
+
{
|
| 40 |
+
"R": 1.55,
|
| 41 |
+
"pearson": 0.009853343187165938
|
| 42 |
+
},
|
| 43 |
+
{
|
| 44 |
+
"R": 1.56,
|
| 45 |
+
"pearson": 0.01734611042734743
|
| 46 |
+
},
|
| 47 |
+
{
|
| 48 |
+
"R": 1.57,
|
| 49 |
+
"pearson": 0.019981406610780898
|
| 50 |
+
},
|
| 51 |
+
{
|
| 52 |
+
"R": 1.65,
|
| 53 |
+
"pearson": 0.014047612499785873
|
| 54 |
+
},
|
| 55 |
+
{
|
| 56 |
+
"R": 1.74,
|
| 57 |
+
"pearson": 0.009711443779967936
|
| 58 |
+
},
|
| 59 |
+
{
|
| 60 |
+
"R": 1.79,
|
| 61 |
+
"pearson": 0.149261712079336
|
| 62 |
+
},
|
| 63 |
+
{
|
| 64 |
+
"R": 1.81,
|
| 65 |
+
"pearson": 0.15905729410949815
|
| 66 |
+
},
|
| 67 |
+
{
|
| 68 |
+
"R": 1.82,
|
| 69 |
+
"pearson": 0.1674398169361676
|
| 70 |
+
},
|
| 71 |
+
{
|
| 72 |
+
"R": 1.86,
|
| 73 |
+
"pearson": 0.18129088501798618
|
| 74 |
+
},
|
| 75 |
+
{
|
| 76 |
+
"R": 1.91,
|
| 77 |
+
"pearson": 0.18534574212991325
|
| 78 |
+
},
|
| 79 |
+
{
|
| 80 |
+
"R": 1.92,
|
| 81 |
+
"pearson": 0.194137104820912
|
| 82 |
+
},
|
| 83 |
+
{
|
| 84 |
+
"R": 1.97,
|
| 85 |
+
"pearson": 0.18399323111646285
|
| 86 |
+
},
|
| 87 |
+
{
|
| 88 |
+
"R": 2.0,
|
| 89 |
+
"pearson": 0.18290299141262
|
| 90 |
+
},
|
| 91 |
+
{
|
| 92 |
+
"R": 2.06,
|
| 93 |
+
"pearson": 0.1744912876727201
|
| 94 |
+
},
|
| 95 |
+
{
|
| 96 |
+
"R": 2.07,
|
| 97 |
+
"pearson": 0.16385265346626074
|
| 98 |
+
},
|
| 99 |
+
{
|
| 100 |
+
"R": 2.09,
|
| 101 |
+
"pearson": 0.15829612565058812
|
| 102 |
+
},
|
| 103 |
+
{
|
| 104 |
+
"R": 2.11,
|
| 105 |
+
"pearson": 0.12149051769066865
|
| 106 |
+
},
|
| 107 |
+
{
|
| 108 |
+
"R": 2.16,
|
| 109 |
+
"pearson": 0.1387945612512343
|
| 110 |
+
},
|
| 111 |
+
{
|
| 112 |
+
"R": 2.25,
|
| 113 |
+
"pearson": 0.04791372566181321
|
| 114 |
+
},
|
| 115 |
+
{
|
| 116 |
+
"R": 2.28,
|
| 117 |
+
"pearson": 0.04520643538384252
|
| 118 |
+
}
|
| 119 |
+
]
|
| 120 |
+
}
|
plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq1000_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq100_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq250_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/2D_nq/lih_nq50_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S1000_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S100_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_S10_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
plot_cache/fermionic_pipeline/regression/revision/3A_fs/lih_Sinf_model/eval/regressor_eval.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|