diff --git a/splits_plus/mol_multi/test_tasks.txt b/splits_plus/mol_multi/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..daf2066ff63c6bc467e3bbf86e2d7b90f1cc6f6c --- /dev/null +++ b/splits_plus/mol_multi/test_tasks.txt @@ -0,0 +1,7 @@ +task3_chebi20_text2mol_test +task6_chebi20_mol2text_test +task27_bbbp_molnet_test +task30_hiv_molnet_test +task33_bace_molnet_test +task72_clintox_fda_approved_molnet_test +task75_clintox_ct_tox_molnet_test diff --git a/splits_plus/mol_multi/train_tasks.txt b/splits_plus/mol_multi/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..dce4fd0221cd38e810366aa6f997ddd06262ca6b --- /dev/null +++ b/splits_plus/mol_multi/train_tasks.txt @@ -0,0 +1,7 @@ +task1_chebi20_text2mol_train +task4_chebi20_mol2text_train +task25_bbbp_molnet_train +task28_hiv_molnet_train +task31_bace_molnet_train +task70_clintox_fda_approved_molnet_train +task73_clintox_ct_tox_molnet_train diff --git a/splits_plus/mol_multi/validation_tasks.txt b/splits_plus/mol_multi/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..08f2121aa0780de5bdfda0aeeb86d4bcd428afb1 --- /dev/null +++ b/splits_plus/mol_multi/validation_tasks.txt @@ -0,0 +1,7 @@ +task2_chebi20_text2mol_validation +task5_chebi20_mol2text_validation +task26_bbbp_molnet_valid +task29_hiv_molnet_valid +task32_bace_molnet_valid +task71_clintox_fda_approved_molnet_valid +task74_clintox_ct_tox_molnet_valid diff --git a/splits_plus/molinst/eval/molecule_description_guided_molecule_design/test_tasks.txt b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..567c0f54afe1efec6f8127576429c6896998a475 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/test_tasks.txt @@ -0,0 +1 @@ +task207_description_guided_molecule_design_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_description_guided_molecule_design/train_tasks.txt b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..a36b7f58de9315af5d074e90b8fed758f241e5ff --- /dev/null +++ b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/train_tasks.txt @@ -0,0 +1 @@ +task205_description_guided_molecule_design_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_description_guided_molecule_design/validation_tasks.txt b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..335b1f9a35be9baa8d2f659be95ae454a634d9cd --- /dev/null +++ b/splits_plus/molinst/eval/molecule_description_guided_molecule_design/validation_tasks.txt @@ -0,0 +1 @@ +task206_description_guided_molecule_design_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_forward_reaction_prediction/test_tasks.txt b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..74f9eec190c51ceeb6bf7698246aa2d736980ba9 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/test_tasks.txt @@ -0,0 +1 @@ +task216_forward_reaction_prediction_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_forward_reaction_prediction/train_tasks.txt b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..66dbe887fb97e3ba66b1a2925bcb82c6918ce2ee --- /dev/null +++ b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/train_tasks.txt @@ -0,0 +1 @@ +task214_forward_reaction_prediction_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_forward_reaction_prediction/validation_tasks.txt b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..92acd6ef66aaeaab8310f104f18330856c3528e5 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_forward_reaction_prediction/validation_tasks.txt @@ -0,0 +1 @@ +task215_forward_reaction_prediction_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_molecular_description_generation/test_tasks.txt b/splits_plus/molinst/eval/molecule_molecular_description_generation/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..68069b39315af2e80a136ff579e90de11fbfb7de --- /dev/null +++ b/splits_plus/molinst/eval/molecule_molecular_description_generation/test_tasks.txt @@ -0,0 +1 @@ +task204_molecular_description_generation_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_molecular_description_generation/train_tasks.txt b/splits_plus/molinst/eval/molecule_molecular_description_generation/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..2ec9327b2b75d2e1630d4e91224e2ec779e36d4c --- /dev/null +++ b/splits_plus/molinst/eval/molecule_molecular_description_generation/train_tasks.txt @@ -0,0 +1 @@ +task202_molecular_description_generation_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_molecular_description_generation/validation_tasks.txt b/splits_plus/molinst/eval/molecule_molecular_description_generation/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..78d84562311194f4e957cf372bc67c2a601bc16b --- /dev/null +++ b/splits_plus/molinst/eval/molecule_molecular_description_generation/validation_tasks.txt @@ -0,0 +1 @@ +task203_molecular_description_generation_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_property_prediction/test_tasks.txt b/splits_plus/molinst/eval/molecule_property_prediction/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..645b0f9d21001dfaf487a05438b003a1f27a1979 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_property_prediction/test_tasks.txt @@ -0,0 +1 @@ +task210_property_prediction_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_property_prediction/train_tasks.txt b/splits_plus/molinst/eval/molecule_property_prediction/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..5cb9fedfc532339a579c4230fc06e62ac3e145e3 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_property_prediction/train_tasks.txt @@ -0,0 +1 @@ +task208_property_prediction_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_property_prediction/validation_tasks.txt b/splits_plus/molinst/eval/molecule_property_prediction/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..e9bd8f0b54f8676d7f4f84564bd6561030338766 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_property_prediction/validation_tasks.txt @@ -0,0 +1 @@ +task209_property_prediction_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_reagent_prediction/test_tasks.txt b/splits_plus/molinst/eval/molecule_reagent_prediction/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..d9251a2c386fbf75edd0a1eb545783c6cbaad260 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_reagent_prediction/test_tasks.txt @@ -0,0 +1 @@ +task213_reagent_prediction_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_reagent_prediction/train_tasks.txt b/splits_plus/molinst/eval/molecule_reagent_prediction/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..491cac7cbadd6696dbb5268515b1a5ac6b7f3b4b --- /dev/null +++ b/splits_plus/molinst/eval/molecule_reagent_prediction/train_tasks.txt @@ -0,0 +1 @@ +task211_reagent_prediction_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_reagent_prediction/validation_tasks.txt b/splits_plus/molinst/eval/molecule_reagent_prediction/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..7c1a978223f0f6c486599703a6b6790545f4eb9f --- /dev/null +++ b/splits_plus/molinst/eval/molecule_reagent_prediction/validation_tasks.txt @@ -0,0 +1 @@ +task212_reagent_prediction_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_retrosynthesis/test_tasks.txt b/splits_plus/molinst/eval/molecule_retrosynthesis/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..a698a720b5d2319cfa8a79adbe61b4ae4f469b44 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_retrosynthesis/test_tasks.txt @@ -0,0 +1 @@ +task219_retrosynthesis_molinst_mol_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_retrosynthesis/train_tasks.txt b/splits_plus/molinst/eval/molecule_retrosynthesis/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..60657f0b0666142908a9ac8f5fcd1ef1d0958182 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_retrosynthesis/train_tasks.txt @@ -0,0 +1 @@ +task217_retrosynthesis_molinst_mol_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/molecule_retrosynthesis/validation_tasks.txt b/splits_plus/molinst/eval/molecule_retrosynthesis/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..bb1192a092d7ddc795f3c985b211f80405980243 --- /dev/null +++ b/splits_plus/molinst/eval/molecule_retrosynthesis/validation_tasks.txt @@ -0,0 +1 @@ +task218_retrosynthesis_molinst_mol_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_catalytic_activity/test_tasks.txt b/splits_plus/molinst/eval/protein_catalytic_activity/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..1ab19fc5077399e1b4c08691da8d0341d2b4f2be --- /dev/null +++ b/splits_plus/molinst/eval/protein_catalytic_activity/test_tasks.txt @@ -0,0 +1 @@ +task222_catalytic_activity_molinst_pro_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_catalytic_activity/train_tasks.txt b/splits_plus/molinst/eval/protein_catalytic_activity/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..6fed8577c14b11a7cd6aaabf3838c7c299ead671 --- /dev/null +++ b/splits_plus/molinst/eval/protein_catalytic_activity/train_tasks.txt @@ -0,0 +1 @@ +task220_catalytic_activity_molinst_pro_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_catalytic_activity/validation_tasks.txt b/splits_plus/molinst/eval/protein_catalytic_activity/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..5c419af1e666873f1c4f795fc94d6d491c774e1d --- /dev/null +++ b/splits_plus/molinst/eval/protein_catalytic_activity/validation_tasks.txt @@ -0,0 +1 @@ +task221_catalytic_activity_molinst_pro_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_domain_motif/test_tasks.txt b/splits_plus/molinst/eval/protein_domain_motif/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..fe3b29ae81c8658bb4596f4b4412fa03a4691887 --- /dev/null +++ b/splits_plus/molinst/eval/protein_domain_motif/test_tasks.txt @@ -0,0 +1 @@ +task225_domain_motif_molinst_pro_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_domain_motif/train_tasks.txt b/splits_plus/molinst/eval/protein_domain_motif/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..8fa21b9845a26ec1f4ee8604adb8e707acb4a10e --- /dev/null +++ b/splits_plus/molinst/eval/protein_domain_motif/train_tasks.txt @@ -0,0 +1 @@ +task223_domain_motif_molinst_pro_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_domain_motif/validation_tasks.txt b/splits_plus/molinst/eval/protein_domain_motif/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..5f37bef9239e3999d436f1c0704c63ddcfd064bd --- /dev/null +++ b/splits_plus/molinst/eval/protein_domain_motif/validation_tasks.txt @@ -0,0 +1 @@ +task224_domain_motif_molinst_pro_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_general_function/test_tasks.txt b/splits_plus/molinst/eval/protein_general_function/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..6ac89369498998edbd1bc438ec7dfdad8b2442da --- /dev/null +++ b/splits_plus/molinst/eval/protein_general_function/test_tasks.txt @@ -0,0 +1 @@ +task231_general_function_molinst_pro_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_general_function/train_tasks.txt b/splits_plus/molinst/eval/protein_general_function/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..269377000a170bcff9c21181967a51f7663cb558 --- /dev/null +++ b/splits_plus/molinst/eval/protein_general_function/train_tasks.txt @@ -0,0 +1 @@ +task229_general_function_molinst_pro_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_general_function/validation_tasks.txt b/splits_plus/molinst/eval/protein_general_function/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..d7f3605d982b5c3734377862cd01e2efb0144d12 --- /dev/null +++ b/splits_plus/molinst/eval/protein_general_function/validation_tasks.txt @@ -0,0 +1 @@ +task230_general_function_molinst_pro_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_design/test_tasks.txt b/splits_plus/molinst/eval/protein_protein_design/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..f0465b2316baea800c96f1ed24b9f73f88103be2 --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_design/test_tasks.txt @@ -0,0 +1 @@ +task234_protein_design_molinst_pro_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_design/train_tasks.txt b/splits_plus/molinst/eval/protein_protein_design/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..d7c1f3c56005a63f44cfb6e9337c6aa868f14fef --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_design/train_tasks.txt @@ -0,0 +1 @@ +task232_protein_design_molinst_pro_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_design/validation_tasks.txt b/splits_plus/molinst/eval/protein_protein_design/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..0929ed4aa776a12e4de43774f9ae623a833aa01c --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_design/validation_tasks.txt @@ -0,0 +1 @@ +task233_protein_design_molinst_pro_validation \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_function/test_tasks.txt b/splits_plus/molinst/eval/protein_protein_function/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..363c6c44c3365d61f452b81fedaa645c3961279a --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_function/test_tasks.txt @@ -0,0 +1 @@ +task228_protein_function_molinst_pro_test \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_function/train_tasks.txt b/splits_plus/molinst/eval/protein_protein_function/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..44916930286d9cee5833c0ba1721375d598e2c30 --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_function/train_tasks.txt @@ -0,0 +1 @@ +task226_protein_function_molinst_pro_train \ No newline at end of file diff --git a/splits_plus/molinst/eval/protein_protein_function/validation_tasks.txt b/splits_plus/molinst/eval/protein_protein_function/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..2ae05c4c3d2bd9af0f8d771de3ba2157a853dd7b --- /dev/null +++ b/splits_plus/molinst/eval/protein_protein_function/validation_tasks.txt @@ -0,0 +1 @@ +task227_protein_function_molinst_pro_validation \ No newline at end of file diff --git a/splits_plus/molinst/molecule/test_tasks.txt b/splits_plus/molinst/molecule/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..34650bd24a679a49b360cc8cc00a707aae249fbc --- /dev/null +++ b/splits_plus/molinst/molecule/test_tasks.txt @@ -0,0 +1,6 @@ +task204_molecular_description_generation_molinst_mol_test +task207_description_guided_molecule_design_molinst_mol_test +task210_property_prediction_molinst_mol_test +task213_reagent_prediction_molinst_mol_test +task216_forward_reaction_prediction_molinst_mol_test +task219_retrosynthesis_molinst_mol_test diff --git a/splits_plus/molinst/molecule/train_tasks.txt b/splits_plus/molinst/molecule/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..ffce4358481d46a802e600fe9bd35a220623990d --- /dev/null +++ b/splits_plus/molinst/molecule/train_tasks.txt @@ -0,0 +1,6 @@ +task202_molecular_description_generation_molinst_mol_train +task205_description_guided_molecule_design_molinst_mol_train +task208_property_prediction_molinst_mol_train +task211_reagent_prediction_molinst_mol_train +task214_forward_reaction_prediction_molinst_mol_train +task217_retrosynthesis_molinst_mol_train diff --git a/splits_plus/molinst/molecule/validation_tasks.txt b/splits_plus/molinst/molecule/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..e7534e36aa668884faeba5ddfd911f1eca77c061 --- /dev/null +++ b/splits_plus/molinst/molecule/validation_tasks.txt @@ -0,0 +1,6 @@ +task203_molecular_description_generation_molinst_mol_validation +task206_description_guided_molecule_design_molinst_mol_validation +task209_property_prediction_molinst_mol_validation +task212_reagent_prediction_molinst_mol_validation +task215_forward_reaction_prediction_molinst_mol_validation +task218_retrosynthesis_molinst_mol_validation diff --git a/splits_plus/molinst/protein/test_tasks.txt b/splits_plus/molinst/protein/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..762a91370b339165c52e24981f523390a5e14fac --- /dev/null +++ b/splits_plus/molinst/protein/test_tasks.txt @@ -0,0 +1,5 @@ +task222_catalytic_activity_molinst_pro_test +task225_domain_motif_molinst_pro_test +task228_protein_function_molinst_pro_test +task231_general_function_molinst_pro_test +task234_protein_design_molinst_pro_test diff --git a/splits_plus/molinst/protein/train_tasks.txt b/splits_plus/molinst/protein/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..cfb176c8b42c17b2f7179a4366ec8f565128bf16 --- /dev/null +++ b/splits_plus/molinst/protein/train_tasks.txt @@ -0,0 +1,5 @@ +task220_catalytic_activity_molinst_pro_train +task223_domain_motif_molinst_pro_train +task226_protein_function_molinst_pro_train +task229_general_function_molinst_pro_train +task232_protein_design_molinst_pro_train diff --git a/splits_plus/molinst/protein/validation_tasks.txt b/splits_plus/molinst/protein/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..18a0bd900a86d047a4a1da5d0bc3994270409343 --- /dev/null +++ b/splits_plus/molinst/protein/validation_tasks.txt @@ -0,0 +1,5 @@ +task221_catalytic_activity_molinst_pro_validation +task224_domain_motif_molinst_pro_validation +task227_protein_function_molinst_pro_validation +task230_general_function_molinst_pro_validation +task233_protein_design_molinst_pro_validation diff --git a/splits_plus/pro_multi/test_tasks.txt b/splits_plus/pro_multi/test_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..4f5e70f9cf7598ea64b8daa0668916690aa0a1d8 --- /dev/null +++ b/splits_plus/pro_multi/test_tasks.txt @@ -0,0 +1,7 @@ +task18_bindingdb_drugban_dti_test +task21_biosnap_drugban_dti_test +task24_human_drugban_dti_test +task171_yeast_ppi_peer_test +task174_human_ppi_peer_test +task177_solubility_peer_test +task180_binloc_peer_test diff --git a/splits_plus/pro_multi/train_tasks.txt b/splits_plus/pro_multi/train_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..796163a377d52a3b40faf287b3b4c8aac5e26eee --- /dev/null +++ b/splits_plus/pro_multi/train_tasks.txt @@ -0,0 +1,7 @@ +task16_bindingdb_drugban_dti_train +task19_biosnap_drugban_dti_train +task22_human_drugban_dti_train +task169_yeast_ppi_peer_train +task172_human_ppi_peer_train +task175_solubility_peer_train +task178_binloc_peer_train diff --git a/splits_plus/pro_multi/validation_tasks.txt b/splits_plus/pro_multi/validation_tasks.txt new file mode 100755 index 0000000000000000000000000000000000000000..1025465b3295310c9c2db8294e881cc5c1a29f1c --- /dev/null +++ b/splits_plus/pro_multi/validation_tasks.txt @@ -0,0 +1,7 @@ +task17_bindingdb_drugban_dti_valid +task20_biosnap_drugban_dti_valid +task23_human_drugban_dti_valid +task170_yeast_ppi_peer_valid +task173_human_ppi_peer_valid +task176_solubility_peer_valid +task179_binloc_peer_valid diff --git a/tasks_plus/task169_yeast_ppi_peer_train.json 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