data.zip
data
aux_npfp.csv
75.0 kB
coconut_synthetic.csv
44.5 MB
complete_smiles.csv
38.8 MB
descriptors.csv
385.9 MB
precomputed_fingerprints.csv
2.6 GB
testdata.csv
5.0 kB
to_keep_molecules.pkl
2.9 MB
trained_models
npl_nonorm_64
ae_cv0.pt
8.7 MB
ae_cv1.pt
8.7 MB
ae_cv2.pt
8.7 MB
ae_cv3.pt
8.7 MB
ae_cv4.pt
8.7 MB
aux_cv0.pt
12.9 MB
aux_cv1.pt
12.9 MB
aux_cv2.pt
12.9 MB
aux_cv3.pt
12.9 MB
aux_cv4.pt
12.9 MB
baseline_cv0.pt
12.9 MB
baseline_cv1.pt
12.9 MB
baseline_cv2.pt
12.9 MB
baseline_cv3.pt
12.9 MB
baseline_cv4.pt
12.9 MB
settings.yml
703 Bytes
test
ae_cv0.pt
8.7 MB
ae_cv1.pt
8.7 MB
ae_cv2.pt
8.7 MB
ae_cv3.pt
8.7 MB
ae_cv4.pt
8.7 MB
aux_cv0.pt
12.9 MB
aux_cv1.pt
12.9 MB
aux_cv2.pt
12.9 MB
aux_cv3.pt
12.9 MB
aux_cv4.pt
12.9 MB
baseline_cv0.pt
12.9 MB
baseline_cv1.pt
12.9 MB
baseline_cv2.pt
12.9 MB
baseline_cv3.pt
12.9 MB
baseline_cv4.pt
12.9 MB
settings.yml
706 Bytes
validation_sets
clean_task1.csv
8.2 MB
clean_task2
NPT178.csv
708.2 kB
NPT204.csv
381.3 kB
NPT31.csv
136.3 kB
NPT324.csv
75.8 kB
NPT439.csv
118.7 kB
NPT68.csv
208.9 kB
NPT740.csv
116.2 kB
clean_task2.csv
3.9 MB
np_target_identification
fps_target0.csv
32.2 MB
fps_target1.csv
30.5 MB
fps_target10.csv
34.8 MB
fps_target11.csv
19.4 MB
fps_target12.csv
36.4 MB
fps_target13.csv
23.2 MB
fps_target2.csv
24.5 MB
fps_target3.csv
2.5 MB
fps_target4.csv
34.5 MB
fps_target5.csv
31.6 MB
fps_target6.csv
11.6 MB
fps_target7.csv
39.7 MB
fps_target8.csv
44.6 MB
fps_target9.csv
35.3 MB
smiles_target0.csv
685.9 kB
smiles_target1.csv
715.7 kB
smiles_target10.csv
871.2 kB
smiles_target11.csv
371.3 kB
smiles_target12.csv
924.8 kB
smiles_target13.csv
487.6 kB
smiles_target2.csv
515.6 kB
smiles_target3.csv
67.8 kB
smiles_target4.csv
1.0 MB
smiles_target5.csv
558.8 kB
smiles_target6.csv
226.3 kB
smiles_target7.csv
968.9 kB
smiles_target8.csv
733.9 kB
smiles_target9.csv
733.9 kB
target_list.pkl
520 Bytes