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Cyclo lc (#50)
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‎results/auto-generated-data-for-gnuplot/lc.dat

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Original file line numberDiff line numberDiff line change
@@ -6,6 +6,14 @@
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0.8 4.927136126264077 0.21550055367576393 4.934675048321623 0.17680042171405216
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#cyclo
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#training_size inreact_mean inreact_std equireact_mean equireact_std
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0.1 3.871330697613046 0.15879358968811522 3.881159631717355 0.172482026905275
12+
0.2 3.3551722696169293 0.11082803173354647 3.326070965684868 0.1544649328763298
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0.4 2.78320423784957 0.07376655588963095 2.7703433835649864 0.09091172328870153
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0.8 2.3615039049943967 0.047200476959143374 2.3142308786104673 0.07941888150657982
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16+
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#proparg
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#training_size inreact_mean inreact_std equireact_mean equireact_std
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0.1 0.9389208112846317 0.21737858562981666 0.9175845853672732 0.19872278061549556

‎results/get-tables.py

+1-1
Original file line numberDiff line numberDiff line change
@@ -363,7 +363,7 @@ def dump_extrapolation_data(geometry='dft', use_H=False, use_rmse=False, invaria
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def dump_lc_data(geometry='dft', use_H=False, use_rmse=False, splitter='random', atom_mapping='true'):
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h_key = "withH" if use_H else "noH"
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with open(f'{outdir}/lc.dat', 'w') as f:
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for dataset in ['gdb', 'proparg']:
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for dataset in ['gdb', 'cyclo', 'proparg']:
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print(f'#{dataset}', file=f)
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print('#training_size inreact_mean inreact_std equireact_mean equireact_std', file=f)
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for training_size in [0.1, 0.2, 0.4, 0.8]:

‎results/results.txt

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@@ -485,6 +485,106 @@ cv10-proparg-inv-random-noH-dft-true-ns64-nv64-d64-l3-vector-diff-node 0.3270345
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cv10-proparg-inv-random-noH-dft-normal-ns64-nv64-d64-l3-vector-diff-node 0.33915456505070285 0.06463822289726959 0.604028476715025 0.16326652699523833
486486

487487

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ia0kozay lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 123 2.378788760565486 3.236864358716873
489+
f1liywgu lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 123 2.7634353806943563 3.7307126115650977
490+
c6xy3wo2 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 123 3.43409820867205 4.617381496798491
491+
te9nv16m lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 123 3.8475848361427554 5.010902250601415
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obdgm4eq lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 123 4.561974838005486 5.877522948070882
493+
7lj9cvm6 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 130 2.273053868373371 3.23577139105735
494+
88jrur6z lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 132 2.3269152609564334 3.191134860821052
495+
2pyf60y1 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 129 2.2431296288129747 3.1604459600788117
496+
o5zdegz5 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 131 2.276662597857495 3.134205280944454
497+
nzkw0byr lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 128 2.3149772184625146 3.093967337616858
498+
k3jbpm89 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 132 2.835035893869202 3.9521799986887984
499+
1s2573rb lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 126 2.4814786750283018 3.877132942924136
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7f84b0og lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 130 2.6492797154179364 3.766490962202555
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rg0tcs35 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 125 2.414930768562254 3.314750451828019
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tnhgk6pi lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 129 2.7123907602977595 3.6991698029874143
503+
9ukqqef6 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 127 2.326981657008359 3.237702167236808
504+
h3hsgqcj lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 131 2.6220681024241426 3.631918494937149
505+
jgtwcq0j lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 132 3.5770540295714364 4.85423548522588
506+
pc4ef3io lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 123 2.187015920183924 2.9745277314590854
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85z4t0xh lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 130 3.094596169060206 4.344138874399433
508+
pmhmtj1f lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 124 2.297163190859044 3.1158021474975985
509+
de5mxfpp lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 129 3.250203165694896 4.354177479508544
510+
d8rxefkk lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 132 4.211089596075447 5.618801639203739
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k7cc16bo lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 128 2.705242124210129 3.692111704971127
512+
9p349gq4 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 131 3.108904673985414 4.1832683847295
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b1ntnkho lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 132 4.586263204317889 6.05007302038459
514+
xbnnb20y lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 127 2.8945196255903154 4.067161549053567
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u310x6sq lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 130 3.9366657270473286 5.242781068763923
516+
d4y3adqw lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 129 3.705890721829379 4.8158093629440675
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acx7sqn5 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 131 3.700484953764275 4.896471975608764
518+
6gk655eu lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 126 2.8697259935442605 4.340229237827315
519+
krntpaw3 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 131 4.477283405535161 5.803447608220168
520+
xn4jr99o lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 132 2.2853915330609644 3.177689543798029
521+
ucwy8ln9 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 129 4.502548048160125 5.939985879991154
522+
yxognq3w lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 130 4.388180610438013 5.776233779976841
523+
yc4flmac lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 125 2.804514746901218 3.7093403813530568
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kjsxp90i lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 128 3.3540387458111596 4.356742080516983
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rgj1gk2h lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 123 2.7537852026092016 3.6548199932266696
526+
4xprw68i lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 127 3.312739155631383 4.585175178545896
527+
r2jvcod0 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 125 3.22193923355499 4.253437915532234
528+
795n6bi1 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 124 2.856871670785696 3.8331012352078258
529+
xh5a9g1g lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 126 3.5290177214297436 5.064618936814758
530+
d8d91yec lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 128 3.744364994744247 4.93934579889987
531+
51v6pn7u lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 132 2.8909098087108407 3.9873165270748
532+
1doruqlb lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 127 3.7929885613106977 5.018103446569925
533+
lqzglxvi lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 128 4.467621957279572 5.780607829998649
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3byj1n2k lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 127 4.190025588103463 5.441605121061604
535+
wubnuv00 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 126 4.018844626902753 5.562943454097718
536+
2zz2uovy lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 125 3.923546982317388 5.258690883953909
537+
nliph5ug lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 123 3.365480553015606 4.5130207881540505
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revbf0sn lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 124 3.446736209093852 4.605609490970701
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znddc7k6 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 126 4.79271879742582 6.520654010885641
540+
55vm43bk lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 125 4.370714434883996 5.967766442223908
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byksk24k lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 131 2.306063538310944 3.1259436356184342
542+
88z4hl7o lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 124 4.08230762577785 5.385652026521615
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3b5w9eg3 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 132 3.4244967520619665 4.56074491385122
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iq4a1l1a lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 123 3.695412527404192 4.938981467073844
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hwcn53d5 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 130 2.413460976549199 3.532925080556419
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s429qbuj lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 132 4.150366870903795 5.541686813069954
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7juo189s lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 128 2.3778069922460436 3.236602865745675
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fy8vusr2 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 124 4.615407299348131 6.153474678122563
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314i4bu9 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 123 4.448522214545382 5.820062230758308
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0yxg7bdu lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 132 4.461948240912422 5.807950343058886
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ou68d900 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 126 2.450684726100887 3.7884902584798974
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jd6bserm lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 127 2.3466076517662224 3.281139377532536
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6jze2q04 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 129 2.329226832344799 3.310866708240668
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42j68jbb lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 131 2.6821048517231043 3.7013779190035447
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gg5gdgft lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 128 2.7556924753435244 3.70729460577031
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jebwp5j8 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 129 2.8130526626212697 3.792476564341234
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t01kou1f lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 130 2.7060932366953296 3.802383360646819
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ficxip2k lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 127 2.9179621402978553 4.055288240169078
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eir2gzv9 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 125 2.384987747218807 3.240765628146322
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f2z24gn6 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 126 2.7687599463010075 4.151538291707904
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p1uvseta lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 124 2.342020291780615 3.256115851922863
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0tdcuz6f lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 131 3.235364694212303 4.297693750412906
563+
emtduhk5 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 130 3.1968277617912726 4.408860905747964
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5f7a3kqs lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 129 3.2011718665943487 4.232978367287684
565+
8uc1wwow lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 128 3.348040314262021 4.397170366496288
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ucinr42i lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 131 3.5585105820095824 4.739285807011761
567+
gkqkjs5h lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 130 3.931723568008775 5.295409303937478
568+
7ibm291t lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 126 3.5646586602905024 5.0083297246067495
569+
7p1jaw56 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 131 4.433036207936458 5.847007158824371
570+
jhrihljl lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 129 3.731066486393488 4.913265012106455
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gd9p4099 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 127 3.4121958739150515 4.658763934864062
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ssog2hnl lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 128 3.781027849705411 4.898097325772339
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w1c964rq lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 130 4.470512304748602 5.862089442905129
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s6cysk18 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 129 4.645348941636544 6.110438191109338
575+
pg1b6cjn lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 127 3.852388019892156 5.14849248026266
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94cakhjk lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 128 4.446722606057375 5.786572803145428
577+
pivzp0nq lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 126 4.078937371559246 5.65873975366986
578+
gmspz3ki lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 125 2.820477513636937 3.687065291998151
579+
1pd1v8if lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 127 4.3434892888808605 5.633350154028574
580+
e19gcin2 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 126 4.679026075311389 6.408173723241345
581+
gb46rtqs lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 124 2.7135543624714753 3.7064950504333374
582+
60jg1xdy lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 125 3.3433245535768625 4.394292485394443
583+
72fij06z lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 124 3.391544010792914 4.542263672686529
584+
pv78f26v lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 125 3.900210069326926 5.160781477372865
585+
p13y6x4o lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 125 4.220003159563144 5.7751288949897255
586+
fymq1yaq lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 124 3.881491322188323 5.1485650602049144
587+
cjko2kqz lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 124 4.708828980040805 6.155985055643573
488588
xxvxoitm cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 132 5.014233689119474 5.96215513777102
489589
wwbpcjfa cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 131 4.296190496730141 5.2815680465651935
490590
sivmnxai cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 130 4.869291401627023 5.909376178013074
@@ -1046,6 +1146,16 @@ f3i590i3 cv10-cyclo-inv-random-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node
10461146
44v533e1 cv10-cyclo-inv-random-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 124 2.382396623875379 3.216635865224172
10471147
q9l9xigh cv10-cyclo-inv-random-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 125 2.3817891627896377 3.223348069351869
10481148

1149+
lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 2.3615039049943967 0.047200476959143374 3.3187403308757717 0.18669063580367293
1150+
lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 2.78320423784957 0.07376655588963095 3.8321948462710274 0.16067193584731704
1151+
lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 3.3551722696169293 0.11082803173354647 4.511847961814634 0.21065105030573766
1152+
lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 3.871330697613046 0.15879358968811522 5.15152252840097 0.27221474926044736
1153+
lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 4.497089064309309 0.14597131995853999 5.926421871501725 0.2176824365945759
1154+
lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 2.3142308786104673 0.07941888150657982 3.2335440271464173 0.23200597458034938
1155+
lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 2.7703433835649864 0.09091172328870153 3.834652336045548 0.21352910437392492
1156+
lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 3.326070965684868 0.1544649328763298 4.511442461439798 0.2624380397678864
1157+
lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 3.881159631717355 0.172482026905275 5.167758112363737 0.2730124971074007
1158+
lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 4.483928556003756 0.15276939219830676 5.925391060162343 0.26965490369673295
10491159
cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 4.785516662367433 0.5005810300543582 5.770037320245469 0.45749106900183006
10501160
cv10-cyclo-ydesc-noH-dft-rxnmapper-ns64-nv48-d48-l2-energy-diff-node 4.639682373463038 0.48664601899574567 5.680019656007882 0.4444534869454856
10511161
cv10-cyclo-ydesc-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 5.067288908581696 0.27815954618853617 6.19541737721386 0.23286062553892575

‎submit-cv/lc-cyclo-inv-random-noH-dft-true.sbatch

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@@ -0,0 +1,48 @@
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#!/bin/bash -l
2+
#SBATCH --partition=gpu
3+
#SBATCH --nodes=1
4+
#SBATCH --gpus-per-node=1
5+
#SBATCH --cpus-per-task=1
6+
#SBATCH --ntasks=1
7+
#SBATCH --mem=8GB
8+
#SBATCH --time=24:00:00
9+
#SBATCH --job-name=equireact
10+
#SBATCH --array=0-9
11+
#SBATCH --exclude=i39
12+
13+
SEED=$(( $SLURM_ARRAY_TASK_ID + 123 ))
14+
15+
module purge
16+
conda activate equireact
17+
python -c 'import torch; print(torch.cuda.is_available())'
18+
wandb enabled
19+
20+
python train.py \
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--device cuda \
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--experiment_name final-cv-80 \
23+
--CV 1 \
24+
--num_epochs 512 \
25+
--seed ${SEED} \
26+
--logdir /scratch/izar/briling/cv \
27+
--dataset cyclo \
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--train_frac 0.8 \
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--combine_mode diff \
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--distance_emb_dim 48 \
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--dropout_p 0.1 \
32+
--graph_mode energy \
33+
--lr 0.001 \
34+
--max_neighbors 50 \
35+
--n_conv_layers 2 \
36+
--n_s 64 \
37+
--n_v 48 \
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--radius 2.5 \
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--sum_mode node \
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--weight_decay 0.00001 \
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--two_layers_atom_diff \
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--atom_mapping \
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--splitter random \
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--noH \
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--wandb_name lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node \
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--invariant \
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--learning_curve \
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‎submit-cv/lc-cyclo-random-noH-dft-true.sbatch

+47
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@@ -0,0 +1,47 @@
1+
#!/bin/bash -l
2+
#SBATCH --partition=gpu
3+
#SBATCH --nodes=1
4+
#SBATCH --gpus-per-node=1
5+
#SBATCH --cpus-per-task=1
6+
#SBATCH --ntasks=1
7+
#SBATCH --mem=8GB
8+
#SBATCH --time=24:00:00
9+
#SBATCH --job-name=equireact
10+
#SBATCH --array=0-9
11+
#SBATCH --exclude=i39
12+
13+
SEED=$(( $SLURM_ARRAY_TASK_ID + 123 ))
14+
15+
module purge
16+
conda activate equireact
17+
python -c 'import torch; print(torch.cuda.is_available())'
18+
wandb enabled
19+
20+
python train.py \
21+
--device cuda \
22+
--experiment_name final-cv-80 \
23+
--CV 1 \
24+
--num_epochs 512 \
25+
--seed ${SEED} \
26+
--logdir /scratch/izar/briling/cv \
27+
--dataset cyclo \
28+
--train_frac 0.8 \
29+
--combine_mode diff \
30+
--distance_emb_dim 48 \
31+
--dropout_p 0.1 \
32+
--graph_mode energy \
33+
--lr 0.001 \
34+
--max_neighbors 50 \
35+
--n_conv_layers 2 \
36+
--n_s 64 \
37+
--n_v 48 \
38+
--radius 2.5 \
39+
--sum_mode node \
40+
--weight_decay 0.00001 \
41+
--two_layers_atom_diff \
42+
--atom_mapping \
43+
--splitter random \
44+
--noH \
45+
--wandb_name lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node \
46+
--learning_curve \
47+

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