reference_prompt string | query_prompt string | matrix_group_id string | matrix_kind string | reference_value float64 | query_value float64 | matrix_calibration_sd float64 | source_prompt_sha256 string | matrix_family string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)c1ccc(N)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | d203c741d536cd63e9ef44ca7e239a472284da8c332d13194983cc629070f2ae | direct | train | 422afcd794a3e17f8f9ed939009b729b85e83963b8b159b60facd4a0f3a74b9b | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_87DF170B6B547B59FD00 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_87DF170B6B547B59FD00 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | BLFLLBZGZJTVJG-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)c1ccc(N)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.333333 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | BLFLLBZGZJTVJG-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCOc1cccc(C(=O)O)c1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 6880acc55bb417bef4c7d0a6d161bd45dc0106aa44d8ac20b6745078c53365d8 | direct | train | 260339bafc7fa30aa1184ecf56fe5934415aa00f739fe63752d7ef093dce9f98 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E441369753F889BDA0FA | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E441369753F889BDA0FA | YGIRNXMYJLWFLH-UHFFFAOYSA-N | ZMXUPQVAIFGMPS-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCOc1cccc(C(=O)O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.295455 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | ZMXUPQVAIFGMPS-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCC(=O)c1cccc(Cl)c1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 3749324e3606c969301795248ebc769985bf4cfdbbfbd6e4eaabfebc221e6390 | direct | train | c52ece8bb15e08284acc7848cdbb56dfc9e553cdd5cb9b5683262ed02ed8df7c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_663510008DB3254F6E09 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_663510008DB3254F6E09 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PQWGFUFROKIJBO-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCC(=O)c1cccc(Cl)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.292683 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PQWGFUFROKIJBO-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Cc1ccc(N)cc1S(N)(=O)=O</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | ab7405ee65ecb5e1e696ba590aadd5289e2adfebd1dbf18a18a9dab4b936b043 | direct | train | 29d7b04fd0a128535bbb2e3a789157e90662a97bab026afd2ff0328d2e3e7b88 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_F3AC8D0D9513EA3D96FA | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_F3AC8D0D9513EA3D96FA | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KTPBKMYOIFHJMI-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Cc1ccc(N)cc1S(N)(=O)=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.275 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KTPBKMYOIFHJMI-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>COC(=O)c1ccc(O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 09439dbeee72eb76eea57ca8cde11863ba0b43b9541352d6ac40de55a0553404 | direct | train | d72b7129a225a0bdbf51e481e8cc9b7458bbccd26ecf51ce8e08c0c1664def6a | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_2884FA4407D705D516FE | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_2884FA4407D705D516FE | YGIRNXMYJLWFLH-UHFFFAOYSA-N | LXCFILQKKLGQFO-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | COC(=O)c1ccc(O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.263158 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | LXCFILQKKLGQFO-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)c1ccccc1C(=O)OCC</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | d19e8ce28c6d244d2274209b9b35769330c183dd0f6ed2ac87b7f888c54035fc | direct | train | 9ae3b2c0f925073c1ae0ee9c35dc077ff1af71b6bca54d82b8ec1c0a348cd093 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EC3D6D20697BF7B6781A | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EC3D6D20697BF7B6781A | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FLKPEMZONWLCSK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)c1ccccc1C(=O)OCC | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.25641 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FLKPEMZONWLCSK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)CC(=O)c1ccccc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 4b825f639bc020321db408af3139bd8693c05fb41ca306316363c870ccfa78bd | direct | train | 69b7e4f8db826ed0fcfde0d920f21ed5803eb6c39755c093402ae2747401d365 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_6421AB19303343182715 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_6421AB19303343182715 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GKKZMYDNDDMXSE-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)CC(=O)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.255814 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GKKZMYDNDDMXSE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>COC(=O)c1ccccc1O</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 409a84f6d146a54eec5d22869b5b10dd65a46e9428b13fb6ea75f288b5873e80 | direct | train | 0f54587d8e10a3c306e9e081f78c040b599f08bee2d28f771b87bac74d5cb281 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_F7E66237858983DB2BD1 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_F7E66237858983DB2BD1 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | OSWPMRLSEDHDFF-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | COC(=O)c1ccccc1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.25 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | OSWPMRLSEDHDFF-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 43ce21a58449b8c0b96128b22c996b618bbd111a8cbd948f561c2835747fd61b | direct | train | cd82bce966d564e9783e1656f384b235cad5b31e01f84fa6432aa27f813c1480 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_097AD8DD5C428DC899E2 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_097AD8DD5C428DC899E2 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | XKYTXJUGUROLJK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.245283 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | XKYTXJUGUROLJK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccccc1C(=O)O</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | ea99ee6fd50f8ae9be6188b960d2dd8b34f560d1906b0312c3f873e799ff721f | direct | train | c6ca382c81058597579925cf0d56074cae0b3e05babfe82bccb7fa6d1801c36a | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_40F551B08F03BEE59FBD | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_40F551B08F03BEE59FBD | YGIRNXMYJLWFLH-UHFFFAOYSA-N | RWZYAGGXGHYGMB-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccccc1C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.236842 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | RWZYAGGXGHYGMB-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>COc1cc(C(=O)CC(=O)C(C)(C)C)cc(OC)c1OC</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 9cd1ab047650bed0c9ed2520711cab24bf7f1798a04e418a20a583401f006faa | direct | train | d0138bbf640865eadf8e86f9488c6a77f050976540118b68621c2221f00a9088 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_291EAAF93D00E542213C | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_291EAAF93D00E542213C | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NCLLIYOQQGKKGJ-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | COc1cc(C(=O)CC(=O)C(C)(C)C)cc(OC)c1OC | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.234043 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NCLLIYOQQGKKGJ-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCOC(=O)c1ccc(O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | ab195ef226544625890e0148e33ec04ea68efda5b7ba6da06434256538f60238 | direct | train | 637b05fc486a44eff03977fa2b90421d3a76e6436f17631060ffbbda811da630 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_9D95EAAC8BCA1B2E7971 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_9D95EAAC8BCA1B2E7971 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QELSKZZBTMNZEB-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCOC(=O)c1ccc(O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.232558 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QELSKZZBTMNZEB-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>COc1ccc(C(C)=O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 5933080a4ae683d474aacecef9ecb73d5a42f4fcacfaba259d2aa59157a6c8cf | direct | train | f7bce529233eff89f290652c8ea6857fb9839ac686a36830b7a021657b98626c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_CA72DF2A6E5E3A40B7ED | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_CA72DF2A6E5E3A40B7ED | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NTPLXRHDUXRPNE-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | COc1ccc(C(C)=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.230769 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NTPLXRHDUXRPNE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)N1CC(F)CC1C(N)=O</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 29b1e368721c06d9d2cb8e70916d457ac5075a6d703921b5569ea1499bcf6682 | direct | train | 50f92ae84a57d9ca182208f1af1cdd1e51e9c4324bdabb567ecbe2e3e39741a2 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EBCC104660DCC8F4D800 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EBCC104660DCC8F4D800 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SQGNCVVKJIZGLC-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(C)(C)OC(=O)N1CC(F)CC1C(N)=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.22449 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SQGNCVVKJIZGLC-UHFFFAOYSA-N | c1ccccc1 | C1CCNC1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(S(=O)(=O)O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | c391620fedf6a8203ca13f980a69f82e2b5cb6e176cf1de1d809dc1213d0c2da | direct | train | b3cb493a9eb63c21da8bca7c8df0db908c1060f08e9fee8fd529be830216b34d | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8E1759E82C50054BA392 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8E1759E82C50054BA392 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | HVBSAKJJOYLTQU-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.210526 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | HVBSAKJJOYLTQU-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | fc3c062b4c11b76628e081c328fda9c629f73ac99f9da9b4dddcf7d3754084c8 | direct | train | 5337ad6492af85bd0f9017a52f29ba6d203ff40f59972d91ec4f03b64c04547e | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_99BC73EF1939AA492409 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_99BC73EF1939AA492409 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KNHUKKLJHYUCFP-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.208333 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KNHUKKLJHYUCFP-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 92b90f0852cf28c0525cb325dc97dd260fd8224dec5594933614b4b76fe01f5a | direct | train | e7c019649a4e300393b857063459048e525379d48528c38cc6a989bf206e2c16 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B9DD23A242837BF3D083 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B9DD23A242837BF3D083 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YGWZXQOYEBWUTH-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.204082 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YGWZXQOYEBWUTH-UHFFFAOYSA-N | c1ccccc1 | C1CCNC1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Cc1c2ccc(N)cc2nn1C</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 409e0119eff506aa321a1881ce74a4184e2c92817f941eb1f0491311608a8897 | direct | train | 99a44a1c4b36161a1171f9f3e1765be72719dfa6907f5ff85c93e50fb87918a2 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8911C582A76CA03CAAE0 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8911C582A76CA03CAAE0 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PVNVSSNARYHLRF-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Cc1c2ccc(N)cc2nn1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.2 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PVNVSSNARYHLRF-UHFFFAOYSA-N | c1ccccc1 | c1ccc2n[nH]cc2c1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)NC(C(=O)N1CC(F)CC1C#N)C(c1ccc(F)cc1)c1ccc(F)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 87539d71753dbcca5f6426c78b75a4cb1ce1318e7e57c7b53478c38caf2260a6 | direct | train | e0aad0ffdd33895f9326af5f63c4ab415f3f3faba7f59330aa37d8bc74a45c8a | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_5781C8606CA53ADEA0E8 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_5781C8606CA53ADEA0E8 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | JMDFHGSBTJTUKM-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(C)(C)OC(=O)NC(C(=O)N1CC(F)CC1C#N)C(c1ccc(F)cc1)c1ccc(F)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.191176 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | JMDFHGSBTJTUKM-UHFFFAOYSA-N | c1ccccc1 | O=C(CC(c1ccccc1)c1ccccc1)N1CCCC1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>O=C(O)c1ccc(O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 442b314f7b5c6779e5b23a132a3de005c779d68a4cf5a783f3f72c39b4531362 | direct | train | b1a1ec74645111d1787807a5fc29892da6b8c154576767b2c87b4d88e44d5262 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DF49542F38F395F02037 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DF49542F38F395F02037 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FJKROLUGYXJWQN-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | O=C(O)c1ccc(O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.189189 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FJKROLUGYXJWQN-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(S(N)(=O)=O)cc1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | b2ca4817032450e2d001e54a8ce65683a2ced1ac132e7ce963bc158fd6c0caa0 | direct | train | 836cddac64bc72cc04d916998ab8e42bba3fd194e192d03fc21dbe1f3d34384b | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DB61077DC3C471FB38EE | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DB61077DC3C471FB38EE | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FDDDEECHVMSUSB-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(S(N)(=O)=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.184211 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FDDDEECHVMSUSB-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>NS(=O)(=O)c1cccc(CCCCOCCCCCCBr)c1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 0e15329d32c7a47b23813ed2af5fa2999623096b85b3efa8994516451af99d05 | direct | train | 9641badefefcea3fd561a16fed724080346ce1836c9916ed85e82780a8acb55c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8CCE2AC78351BC3B590A | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_8CCE2AC78351BC3B590A | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NIKRPPMIYIHXMM-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | NS(=O)(=O)c1cccc(CCCCOCCCCCCBr)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.181818 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NIKRPPMIYIHXMM-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCOc1ccc(Br)c(C(=O)O)c1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 94d84dde5bd79b4499c2b4d32317437de5208e048237d7f34cd5d734bfcef873 | direct | train | 3e0e0871a24fd2b8809a97fa47598c55b0e59a4750166fd3c7cd35c44fa0e475 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_7550CC727750844D3B84 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_7550CC727750844D3B84 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QHHJOFXYVCZHCI-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCOc1ccc(Br)c(C(=O)O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.18 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QHHJOFXYVCZHCI-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>O=C(C(=O)c1ccco1)c1ccco1</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 54f0160413046856f072cf8b4d07c7044fbf7762435ffbf9e82864be555ad2e3 | direct | train | bed66265e728089a8a7ce427b59b17401bd790858947979135492bca157f746b | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_995F143BA68F20317DA8 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_995F143BA68F20317DA8 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SXPUVBFQXJHYNS-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | O=C(C(=O)c1ccco1)c1ccco1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.179487 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SXPUVBFQXJHYNS-UHFFFAOYSA-N | c1ccccc1 | O=C(C(=O)c1ccco1)c1ccco1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1cccc(N)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | becdac41b010efd158a37621c7a25d2a373e46197fcfbd9f0e32c2241877e164 | direct | train | a80baa763233ffb64087e71c143df1799d433287922a1058270eb40e5862d519 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_02CCD1C43798DCFD5930 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_02CCD1C43798DCFD5930 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | WZCQRUWWHSTZEM-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1cccc(N)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.37931 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | WZCQRUWWHSTZEM-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1cccc(O)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 4c0ee82d41d6148a3e9ab9687a24cb45c9c6002e8cbdfdaa80e6736542fdff7f | direct | train | 71da7145856afee32d903273ab9e50b89e4dbd712548e6e2a9f764c62c3c702c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_11699A73B7A0D3D16DAC | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_11699A73B7A0D3D16DAC | YGIRNXMYJLWFLH-UHFFFAOYSA-N | CWLKGDAVCFYWJK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1cccc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.363636 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | CWLKGDAVCFYWJK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>O=C(Oc1ccccc1)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 8f563ab8ab38187011aead305ef40a7f9b90d31079766558f88846a2c79dfc57 | direct | train | aa8f99f96183e2149b327c7863d227c19956d5c5aea12d91b05d3ebb7341e32b | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B784B681429A9721177B | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B784B681429A9721177B | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FCJSHPDYVMKCHI-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | O=C(Oc1ccccc1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.297297 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | FCJSHPDYVMKCHI-UHFFFAOYSA-N | c1ccccc1 | O=C(Oc1ccccc1)c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(=O)C(=O)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 6e8747556b72141d7863fd61c29855df152b9dec12a8de1685ddb80955154682 | direct | train | 9e5bd1cbfdd32307d4d83867c5ae5db553fbfd9da9c03f1e9cff3f6f72fe5837 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_7EC64EC1F527FA022729 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_7EC64EC1F527FA022729 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | BVQVLAIMHVDZEL-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(=O)C(=O)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.277778 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | BVQVLAIMHVDZEL-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Cc1ccc(N)cc1O</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | f8beaa186d9d437af59e6d889e17e89872d552713da7dbb2dec9f5f42622311d | direct | train | ed7adc7310c0a0d2d1f82eadd6700c883fd7015f9bc78792ecdf2ae0dd67dcbb | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E219659960254423C2B5 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E219659960254423C2B5 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | DBFYESDCPWWCHN-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Cc1ccc(N)cc1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.27027 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | DBFYESDCPWWCHN-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 48f9a1e1bcb25f361be0f2962037971118dc2b22ea2e8451431fef18fb1cc5c0 | direct | train | d348f23ddd6b4725d9779bd65cc49c815ea27c41f6df24ba32e40b12cb8435e1 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_886477FD43FED35F34E0 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_886477FD43FED35F34E0 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PAYRUJLWNCNPSJ-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.258065 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | PAYRUJLWNCNPSJ-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(=O)C(C)C(=O)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | b747ca5f380c36953706ba6b59f657f6aa624f08925597d35b11722ae7697ba8 | direct | train | 67713ce5b8d26f50593d5fbfaf22eea5840d6abe96d120ad8fc03c6328449c89 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_C74D078E11586370645A | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_C74D078E11586370645A | YGIRNXMYJLWFLH-UHFFFAOYSA-N | IRNJRGVFXLVQEK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(=O)C(C)C(=O)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.25641 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | IRNJRGVFXLVQEK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Cc1cc(N)ccc1N</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 9e6c167e9f62d9ce877b83ff69da3f61295ead8cb7e4a04f6d68552631b22682 | direct | train | 3571bad9789bfa81789216b8ab4157b800de9c53a333fabd1e44a18b21347dcb | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E68C2033E3D70F973E87 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E68C2033E3D70F973E87 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | OBCSAIDCZQSFQH-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Cc1cc(N)ccc1N | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.25 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | OBCSAIDCZQSFQH-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>COC(=O)c1ccc(CBr)cc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 0158c08ae232e53a8ca2b7d02978fc02d32c19466802f7ab8f7cd619ea87fb8a | direct | train | 57bdcdef7e82fdd67109ab7930b7514cacbab939f5edb3235d375038612c9973 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_6203FF3B1AA1C15B7C9E | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_6203FF3B1AA1C15B7C9E | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NLWBJPPMPLPZIE-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | COC(=O)c1ccc(CBr)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.238095 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | NLWBJPPMPLPZIE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>O=C(CC(=O)C(F)(F)F)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 5f264d151fb0adc64e1f87df37399e5fe0092bae6192589db311464a3c333faa | direct | train | c72b3826ed8bf7956ee8d1cead2fca06dbfb07042200f64d3895f8c13065bf5f | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_4DE4D11D584A8038F64F | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_4DE4D11D584A8038F64F | YGIRNXMYJLWFLH-UHFFFAOYSA-N | VVXLFFIFNVKFBD-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | O=C(CC(=O)C(F)(F)F)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.238095 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | VVXLFFIFNVKFBD-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)c1ccc(I)cc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | c70878332d35c7267e604f261b06223e22c7754c6a1747e9657c3408dc978598 | direct | train | f37ce50f87e1618c9b9df8502c8896c305f4e3eece02a38cf759f9c2fec9da0a | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_FC8FF7F117002825E2F8 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_FC8FF7F117002825E2F8 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YCBJOQUNPLTBGG-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)c1ccc(I)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.238095 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YCBJOQUNPLTBGG-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(OCCO)c(N)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | c1ee81bb2c96e3d1dfaf852ae1535e9e5914b5193f3d6bba060cc1e78eddb77d | direct | train | bd23fe40990e0ad3ecf5e2f896031d4107a93e66dc09b989cb5d29f5a701d975 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_5360EB12A67F0B313F2F | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_5360EB12A67F0B313F2F | YGIRNXMYJLWFLH-UHFFFAOYSA-N | WCPGNFONICRLCL-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(OCCO)c(N)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.232558 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | WCPGNFONICRLCL-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCOC(=O)c1ccc(CBr)cc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 74c375f3e6d08d0a49b92c71729d545eb89be520f0bdf2ef6ac43b9671ea9f91 | direct | train | 3000bb708136719602b40e6e15a5b0bde60e9b258c1c55391a549ef4eefb6ae2 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E6517F53D7EF0D8AD0F1 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_E6517F53D7EF0D8AD0F1 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | TWQLMAJROCNXEA-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCOC(=O)c1ccc(CBr)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.227273 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | TWQLMAJROCNXEA-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCOC(=O)c1cc(O)c(O)c(O)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | f2a50fc6747bc95645e68fd46c4ddc9b04f692d51c1365d9e34dad15e8c4d6dd | direct | train | a4ee12683edbf5fa81913e893b4f7e9c8462219092c3fa77ff27223f77820722 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B4D9C4D4CEA0C5532E51 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_B4D9C4D4CEA0C5532E51 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | ZTHYODDOHIVTJV-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCOC(=O)c1cc(O)c(O)c(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.227273 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | ZTHYODDOHIVTJV-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(Cl)c(Cl)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | b50dc82d75f777ba628455d81e95dfb96c208d3a723caf3710ee0b6950fc98ba | direct | train | ece8d779ebed7ab1dbcffc57368f6d360425287e23492ba359a059c035089747 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EDD82429785983FAED12 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_EDD82429785983FAED12 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SDYWXFYBZPNOFX-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(Cl)c(Cl)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.222222 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | SDYWXFYBZPNOFX-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(N)c([N+](=O)[O-])c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 7b5e6809df1a32eb937132713da8219ecbf5ef7be8631055b437da91c09bf5b8 | direct | train | 5a8186fdb0b9b431c184c171e8a40979d11fa1ba2523ac16785b8af5fbdc1b6d | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DE2D1E9D7EEE0AB022C1 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DE2D1E9D7EEE0AB022C1 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | HVHNMNGARPCGGD-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(N)c([N+](=O)[O-])c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.219512 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | HVHNMNGARPCGGD-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCC(=O)CC(=O)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 04b290ce2e521da1be073b67c10e5783f298d263e2987d8f1f319bbf71c1dd19 | direct | train | 71b84f495d8a6970d4850057fbb95a610f064fc87b9019c9c001475e5bc55172 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_D0258AA46C6C9BBEE6C8 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_D0258AA46C6C9BBEE6C8 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KZMBNCLCSWGJDK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCCCC(=O)CC(=O)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.217391 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | KZMBNCLCSWGJDK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Oc1cccc(O)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 4e700150008ee60001ab531d5b1c5f145e5765bfb1582607915be39035e0c9de | direct | train | 83956950ca5676ecba49ff804c52e1fd198959816ba072c99529415254ae86f3 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_FA8425C400A220B951A0 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_FA8425C400A220B951A0 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GHMLBKRAJCXXBS-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Oc1cccc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.212121 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GHMLBKRAJCXXBS-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | a5bed19bebbac5fb3e841f919eab3d0aad0c3c8de45ce3cc00376a6f4e364026 | direct | train | fe2aa291b804e928df543479ad2dfd1fb9e349c6004c3546dc27c328887c1c3b | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DA2D3A1E6FB0FA8D6794 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_DA2D3A1E6FB0FA8D6794 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | RPWFJAMTCNSJKK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.208333 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | RPWFJAMTCNSJKK-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(CC(=O)Oc1ccc(S(=O)(=O)O)cc1)CC(C)(C)C</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 49e9d642beeddb926ff600c28c59ab6ad7042d0f9cc5c83a4bbecbd52386c5d7 | direct | train | 390d3d10c3f3db485390573944ce539c5ce9264ef83037a4c5d0ee6a582d3e2c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_4F105A42605EA5F1017E | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_4F105A42605EA5F1017E | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YIMYUGFRPUNGOM-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | CC(CC(=O)Oc1ccc(S(=O)(=O)O)cc1)CC(C)(C)C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.207547 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | YIMYUGFRPUNGOM-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>O=CC=C(c1ccccc1)c1ccccc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | a2b5d2bf32cc991e00e0845f4a2d990b7a70a01c13b3665ed41ddaed4a7814e0 | direct | train | 1af60184335d22334214b94b94becf3e79bb9d5f26a9e07b75d8f111632856c5 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_401E4131AEB71884964B | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_401E4131AEB71884964B | YGIRNXMYJLWFLH-UHFFFAOYSA-N | MWAFWBDWAWZJGK-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | O=CC=C(c1ccccc1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.205128 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | MWAFWBDWAWZJGK-UHFFFAOYSA-N | c1ccccc1 | C=C(c1ccccc1)c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Cc1cc(O)ccc1N</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | ff8759a3c5d70d1f74af0e228842f6e7e2f9f625bdb03239a584a7d75db270dc | direct | train | 188dd842f461091647f4caca644cc12c38d1b2e93b090bddb2593b7dcc5d6308 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_04CDD569D431364F6FB1 | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_04CDD569D431364F6FB1 | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QGNGOGOOPUYKMC-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Cc1cc(O)ccc1N | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.205128 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | QGNGOGOOPUYKMC-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(N)cc1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 862b9f4c9d07635cd7463a1cdbbdc1e13086d3729fe72b2794d876f983b98143 | direct | train | 7adfd58baf15b7c0a3c20a297777acb3ca1faa709150e391e8ab2f37b3d0be9c | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_254B24BA0D367267899A | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_254B24BA0D367267899A | YGIRNXMYJLWFLH-UHFFFAOYSA-N | CBCKQZAAMUWICA-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(N)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.2 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | CBCKQZAAMUWICA-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>Nc1ccc(NCCO)c([N+](=O)[O-])c1</SMILES>
Known binary outcome: skin-reaction positive
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CC(C)(C)OC(=O)c1cccc(N)c1</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 1 | 0 | null | 04b38b4b9defa5f0e38cc438cab84d4b0e5536dc976242459dc341134fc3c36b | direct | train | c51f6e9c4cfdd76c825b39425a80d9ddd0aace3014acac0d66d810e3825408b7 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_411FEFD4A3BB0F3E2E4A | TDC_SKIN_REACTION_0493B600326E05FE0DA3 | TDC_SKIN_REACTION_411FEFD4A3BB0F3E2E4A | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GZGZVOLBULPDFD-UHFFFAOYSA-N | CC(C)(C)OC(=O)c1cccc(N)c1 | Nc1ccc(NCCO)c([N+](=O)[O-])c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9452818502716849,
"transfer": 0.05471814972831509
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.054718 | 0.945282 | binary | 0 | true | 0.2 | null | null | null | direct_context | null | YGIRNXMYJLWFLH-UHFFFAOYSA-N | GZGZVOLBULPDFD-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null |
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCI</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCCCCCCCCCCCCCI</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 22cc49f94ea7805548c60fd2ffb258b0cbc05b7eb3651ff928391435c7c52177 | direct | train | fb9eca5488d4b6c1ff913d50710fd3018e8f814095347c64f8df9b971777607e | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_C839D6BDF2176C3177C0 | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_C839D6BDF2176C3177C0 | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | ANOOTOPTCJRUPK-UHFFFAOYSA-N | CCCCCCCCCCCCCCCCCCI | CCCCCCI | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 1 | null | null | null | direct_context | null | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | ANOOTOPTCJRUPK-UHFFFAOYSA-N | null | null | ||
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCC</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCCCCCCCCCCCCCI</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 704202ea9122163cd62b317b6f2557c55548e4cae6e9eaad71c7ecad406fda97 | direct | train | 3717dceeb07b5750a9c4dc36a4a71a01838cb90f9e86f8c520c7c2f538bfcafe | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_AED14B9DBC54BD2DE0F3 | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_AED14B9DBC54BD2DE0F3 | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | VLKZOEOYAKHREP-UHFFFAOYSA-N | CCCCCCCCCCCCCCCCCCI | CCCCCC | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.538462 | null | null | null | direct_context | null | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | VLKZOEOYAKHREP-UHFFFAOYSA-N | null | null | ||
Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCCCCBr</SMILES>
Known binary outcome: skin-reaction negative
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC skin-reaction benchmark.
Molecule: <SMILES>CCCCCCCCCCCCCCCCCCI</SMILES>
Binary skin-reaction outcome: hidden
Create a representation of this molecule and its task context. | direct:Skin_Reaction | binary | 0 | 0 | null | 05107f5f5aceb0a1445d5e2278533f2f43b3c1b9396ca6036412b6fe6dda6cd6 | direct | train | 9232926ce00558be3f106946797d1d45ef5d0287a41cd73f58ffb3f02f4fdb57 | null | null | null | null | null | null | null | Skin_Reaction | tdc_skin_reaction_v1 | top_morgan_balanced_no_reverse | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_827857278E36F30EA904 | TDC_SKIN_REACTION_062C1D7928B9322ACA5D | TDC_SKIN_REACTION_827857278E36F30EA904 | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | AYMUQTNXKPEMLM-UHFFFAOYSA-N | CCCCCCCCCCCCCCCCCCI | CCCCCCCCCBr | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.14704119545082772,
"transfer": 0.8529588045491723
} | skin_sensitization | skin_sensitization | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "skin_sensitization",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_skin_r... | null | null | null | null | 0.852959 | 0.147041 | binary | 1 | true | 0.444444 | null | null | null | direct_context | null | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | AYMUQTNXKPEMLM-UHFFFAOYSA-N | null | null |
End of preview. Expand in Data Studio
Skin Reaction V9.0.2-TDC indirect-only dual-view contrastive data
Each frozen pair is converted into independent reference and query LM inputs. The reference exposes its known outcome or measurement; the query hides it. Pairwise questions, choices, and completions are excluded.
- Source:
jiosephlee/context-conditioned-molecule-transfer-v9.0.2-tdc-skin-reaction-mixed-continuous-internat9e4f3edf6796d754bac576fa645a1bf84f292ff4 - Train rows: 27,072
- Direct/auxiliary rows: 13,536/13,536 (1:1)
- Evaluation: unchanged TDC validation and test ranking panels
- TDC direct targets: exact binary-label agreement
- Starling direct targets: continuous transfer scores, never thresholded labels
- Auxiliary targets: SD-calibrated scalar similarity within
matrix_group_id
Training must construct matrices within one matrix_group_id; cross-group cells
are undefined.
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