diff --git a/results/auto-generated-data-for-gnuplot/lc.dat b/results/auto-generated-data-for-gnuplot/lc.dat index fd4622804..5b9fdc508 100644 --- a/results/auto-generated-data-for-gnuplot/lc.dat +++ b/results/auto-generated-data-for-gnuplot/lc.dat @@ -6,6 +6,14 @@ 0.8 4.927136126264077 0.21550055367576393 4.934675048321623 0.17680042171405216 +#cyclo +#training_size inreact_mean inreact_std equireact_mean equireact_std +0.1 3.871330697613046 0.15879358968811522 3.881159631717355 0.172482026905275 +0.2 3.3551722696169293 0.11082803173354647 3.326070965684868 0.1544649328763298 +0.4 2.78320423784957 0.07376655588963095 2.7703433835649864 0.09091172328870153 +0.8 2.3615039049943967 0.047200476959143374 2.3142308786104673 0.07941888150657982 + + #proparg #training_size inreact_mean inreact_std equireact_mean equireact_std 0.1 0.9389208112846317 0.21737858562981666 0.9175845853672732 0.19872278061549556 diff --git a/results/get-tables.py b/results/get-tables.py index 34b2eaea9..ffb1641dd 100755 --- a/results/get-tables.py +++ b/results/get-tables.py @@ -363,7 +363,7 @@ def dump_extrapolation_data(geometry='dft', use_H=False, use_rmse=False, invaria def dump_lc_data(geometry='dft', use_H=False, use_rmse=False, splitter='random', atom_mapping='true'): h_key = "withH" if use_H else "noH" with open(f'{outdir}/lc.dat', 'w') as f: - for dataset in ['gdb', 'proparg']: + for dataset in ['gdb', 'cyclo', 'proparg']: print(f'#{dataset}', file=f) print('#training_size inreact_mean inreact_std equireact_mean equireact_std', file=f) for training_size in [0.1, 0.2, 0.4, 0.8]: diff --git a/results/results.txt b/results/results.txt index 04189672a..7e41f1225 100644 --- a/results/results.txt +++ b/results/results.txt @@ -485,6 +485,106 @@ cv10-proparg-inv-random-noH-dft-true-ns64-nv64-d64-l3-vector-diff-node 0.3270345 cv10-proparg-inv-random-noH-dft-normal-ns64-nv64-d64-l3-vector-diff-node 0.33915456505070285 0.06463822289726959 0.604028476715025 0.16326652699523833 +ia0kozay lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 123 2.378788760565486 3.236864358716873 +f1liywgu lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 123 2.7634353806943563 3.7307126115650977 +c6xy3wo2 lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 123 3.43409820867205 4.617381496798491 +te9nv16m lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 123 3.8475848361427554 5.010902250601415 +obdgm4eq lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 123 4.561974838005486 5.877522948070882 +7lj9cvm6 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 130 2.273053868373371 3.23577139105735 +88jrur6z lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 132 2.3269152609564334 3.191134860821052 +2pyf60y1 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 129 2.2431296288129747 3.1604459600788117 +o5zdegz5 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 131 2.276662597857495 3.134205280944454 +nzkw0byr lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 128 2.3149772184625146 3.093967337616858 +k3jbpm89 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 132 2.835035893869202 3.9521799986887984 +1s2573rb lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 126 2.4814786750283018 3.877132942924136 +7f84b0og lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 130 2.6492797154179364 3.766490962202555 +rg0tcs35 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 125 2.414930768562254 3.314750451828019 +tnhgk6pi lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 129 2.7123907602977595 3.6991698029874143 +9ukqqef6 lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 127 2.326981657008359 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5.96215513777102 wwbpcjfa cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 131 4.296190496730141 5.2815680465651935 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 44v533e1 cv10-cyclo-inv-random-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 124 2.382396623875379 3.216635865224172 q9l9xigh cv10-cyclo-inv-random-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 125 2.3817891627896377 3.223348069351869 +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 +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 +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 +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 +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 +lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.8 2.3142308786104673 0.07941888150657982 3.2335440271464173 0.23200597458034938 +lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.4 2.7703433835649864 0.09091172328870153 3.834652336045548 0.21352910437392492 +lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.2 3.326070965684868 0.1544649328763298 4.511442461439798 0.2624380397678864 +lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.1 3.881159631717355 0.172482026905275 5.167758112363737 0.2730124971074007 +lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node.tr0.05 4.483928556003756 0.15276939219830676 5.925391060162343 0.26965490369673295 cv10-cyclo-ydesc-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node 4.785516662367433 0.5005810300543582 5.770037320245469 0.45749106900183006 cv10-cyclo-ydesc-noH-dft-rxnmapper-ns64-nv48-d48-l2-energy-diff-node 4.639682373463038 0.48664601899574567 5.680019656007882 0.4444534869454856 cv10-cyclo-ydesc-noH-dft-normal-ns64-nv48-d48-l2-energy-diff-node 5.067288908581696 0.27815954618853617 6.19541737721386 0.23286062553892575 diff --git a/submit-cv/lc-cyclo-inv-random-noH-dft-true.sbatch b/submit-cv/lc-cyclo-inv-random-noH-dft-true.sbatch new file mode 100644 index 000000000..ce9efe30b --- /dev/null +++ b/submit-cv/lc-cyclo-inv-random-noH-dft-true.sbatch @@ -0,0 +1,48 @@ +#!/bin/bash -l +#SBATCH --partition=gpu +#SBATCH --nodes=1 +#SBATCH --gpus-per-node=1 +#SBATCH --cpus-per-task=1 +#SBATCH --ntasks=1 +#SBATCH --mem=8GB +#SBATCH --time=24:00:00 +#SBATCH --job-name=equireact +#SBATCH --array=0-9 +#SBATCH --exclude=i39 + +SEED=$(( $SLURM_ARRAY_TASK_ID + 123 )) + +module purge +conda activate equireact +python -c 'import torch; print(torch.cuda.is_available())' +wandb enabled + +python train.py \ +--device cuda \ +--experiment_name final-cv-80 \ +--CV 1 \ +--num_epochs 512 \ +--seed ${SEED} \ +--logdir /scratch/izar/briling/cv \ +--dataset cyclo \ +--train_frac 0.8 \ +--combine_mode diff \ +--distance_emb_dim 48 \ +--dropout_p 0.1 \ +--graph_mode energy \ +--lr 0.001 \ +--max_neighbors 50 \ +--n_conv_layers 2 \ +--n_s 64 \ +--n_v 48 \ +--radius 2.5 \ +--sum_mode node \ +--weight_decay 0.00001 \ +--two_layers_atom_diff \ +--atom_mapping \ +--splitter random \ +--noH \ +--wandb_name lc-cv10-cyclo-inv-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node \ +--invariant \ +--learning_curve \ + diff --git a/submit-cv/lc-cyclo-random-noH-dft-true.sbatch b/submit-cv/lc-cyclo-random-noH-dft-true.sbatch new file mode 100644 index 000000000..6f85bb7fe --- /dev/null +++ b/submit-cv/lc-cyclo-random-noH-dft-true.sbatch @@ -0,0 +1,47 @@ +#!/bin/bash -l +#SBATCH --partition=gpu +#SBATCH --nodes=1 +#SBATCH --gpus-per-node=1 +#SBATCH --cpus-per-task=1 +#SBATCH --ntasks=1 +#SBATCH --mem=8GB +#SBATCH --time=24:00:00 +#SBATCH --job-name=equireact +#SBATCH --array=0-9 +#SBATCH --exclude=i39 + +SEED=$(( $SLURM_ARRAY_TASK_ID + 123 )) + +module purge +conda activate equireact +python -c 'import torch; print(torch.cuda.is_available())' +wandb enabled + +python train.py \ +--device cuda \ +--experiment_name final-cv-80 \ +--CV 1 \ +--num_epochs 512 \ +--seed ${SEED} \ +--logdir /scratch/izar/briling/cv \ +--dataset cyclo \ +--train_frac 0.8 \ +--combine_mode diff \ +--distance_emb_dim 48 \ +--dropout_p 0.1 \ +--graph_mode energy \ +--lr 0.001 \ +--max_neighbors 50 \ +--n_conv_layers 2 \ +--n_s 64 \ +--n_v 48 \ +--radius 2.5 \ +--sum_mode node \ +--weight_decay 0.00001 \ +--two_layers_atom_diff \ +--atom_mapping \ +--splitter random \ +--noH \ +--wandb_name lc-cv10-cyclo-random-noH-dft-true-ns64-nv48-d48-l2-energy-diff-node \ +--learning_curve \ +