Add ctu-toxicology

ctu-toxicology/README.md

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+---
+tags:
+- relbench
+- relational-deep-learning
+pretty_name: ctu-toxicology
+---
+
+# ctu-toxicology
+
+Predictive Toxicology Challenge (2000) consists of more than three hundreds of organic molecules marked according to their carcinogenicity on male and female mice and rats. Sourced from the CTU Prague Relational Learning Repository (https://relational.fel.cvut.cz/).
+
+## Schema
+
+![schema diagram](schema.svg)
+
+Open [`schema.svg`](schema.svg) for a zoomable view: each table lists all of its columns and types, with primary keys, foreign keys, and the foreign-key edges between tables.
+
+Splits: validation `2262-04-11`, test `2262-04-11` (rows up to a split's timestamp are the inputs for that split).
+
+## Tasks
+
+| task | kind | type | description |
+|---|---|---|---|
+| `toxicology-original` | external | binary_classification | Predict the binary `label` label of each `molecule`. (random split) |
+
+## Loading
+
+```python
+import relbench
+ds = relbench.load_dataset("ctu-toxicology")
+task = relbench.load_task("ctu-toxicology", "<task>")
+```
+
+Manifest layout (`manifest.yaml` + plain parquet); see the RelBench [CONTRIBUTING guide](https://github.com/snap-stanford/relbench/blob/main/CONTRIBUTING.md).

ctu-toxicology/db/atom.parquet

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+size 85595

ctu-toxicology/db/bond.parquet

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ctu-toxicology/db/connected.parquet

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ctu-toxicology/db/molecule.parquet

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ctu-toxicology/manifest.yaml

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+name: ctu-toxicology
+manifest_version: 1
+description: Predictive Toxicology Challenge (2000) consists of more than three hundreds of organic molecules marked according to their carcinogenicity on male and female mice and rats. Sourced from the CTU Prague Relational Learning Repository (https://relational.fel.cvut.cz/).
+val_timestamp: '2262-04-11'
+test_timestamp: '2262-04-11'
+tables:
+  bond:
+    pkey: __PK__
+    time_col: null
+    fkeys:
+      FK_molecule_molecule_id: molecule
+  connected:
+    pkey: __PK__
+    time_col: null
+    fkeys:
+      FK_atom_atom_id: atom
+      FK_atom_atom_id2: atom
+      FK_bond_bond_id: bond
+  molecule:
+    pkey: __PK__
+    time_col: null
+    fkeys: {}
+  atom:
+    pkey: __PK__
+    time_col: null
+    fkeys:
+      FK_molecule_molecule_id: molecule

ctu-toxicology/tasks/toxicology-original/manifest.yaml

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+name: toxicology-original
+kind: external
+task_type: binary_classification
+description: Predict the binary `label` label of each `molecule`. (random split)
+entity_table: molecule
+entity_col: __PK__
+target_col: label
+timedelta: 0 days
+manifest_version: 1

ctu-toxicology/tasks/toxicology-original/test.parquet

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+size 1945

ctu-toxicology/tasks/toxicology-original/train.parquet

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ctu-toxicology/tasks/toxicology-original/val.parquet

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