metadata
license: cc-by-4.0
tags:
- chemistry
- instruction-tuning
configs:
- config_name: forward_synthesis
data_files:
- split: train
path: forward_synthesis/train.parquet
- split: test
path: forward_synthesis/test.parquet
- split: test_full
path: forward_synthesis/test_full.parquet
- config_name: retrosynthesis
data_files:
- split: train
path: retrosynthesis/train.parquet
- split: test
path: retrosynthesis/test.parquet
- split: test_full
path: retrosynthesis/test_full.parquet
- config_name: molecule_captioning
data_files:
- split: train
path: molecule_captioning/train.parquet
- split: test
path: molecule_captioning/test.parquet
- split: test_full
path: molecule_captioning/test_full.parquet
- config_name: molecule_generation
data_files:
- split: train
path: molecule_generation/train.parquet
- split: test
path: molecule_generation/test.parquet
- split: test_full
path: molecule_generation/test_full.parquet
- config_name: name_conversion-i2f
data_files:
- split: train
path: name_conversion-i2f/train.parquet
- split: test
path: name_conversion-i2f/test.parquet
- split: test_full
path: name_conversion-i2f/test_full.parquet
- config_name: name_conversion-i2s
data_files:
- split: train
path: name_conversion-i2s/train.parquet
- split: test
path: name_conversion-i2s/test.parquet
- split: test_full
path: name_conversion-i2s/test_full.parquet
- config_name: name_conversion-s2f
data_files:
- split: train
path: name_conversion-s2f/train.parquet
- split: test
path: name_conversion-s2f/test.parquet
- split: test_full
path: name_conversion-s2f/test_full.parquet
- config_name: name_conversion-s2i
data_files:
- split: train
path: name_conversion-s2i/train.parquet
- split: test
path: name_conversion-s2i/test.parquet
- split: test_full
path: name_conversion-s2i/test_full.parquet
- config_name: property_prediction-esol
data_files:
- split: train
path: property_prediction-esol/train.parquet
- split: test
path: property_prediction-esol/test.parquet
- split: test_full
path: property_prediction-esol/test_full.parquet
- config_name: property_prediction-lipo
data_files:
- split: train
path: property_prediction-lipo/train.parquet
- split: test
path: property_prediction-lipo/test.parquet
- split: test_full
path: property_prediction-lipo/test_full.parquet
- config_name: property_prediction-bbbp
data_files:
- split: train
path: property_prediction-bbbp/train.parquet
- split: test
path: property_prediction-bbbp/test.parquet
- split: test_full
path: property_prediction-bbbp/test_full.parquet
- config_name: property_prediction-clintox
data_files:
- split: train
path: property_prediction-clintox/train.parquet
- split: test
path: property_prediction-clintox/test.parquet
- split: test_full
path: property_prediction-clintox/test_full.parquet
- config_name: property_prediction-hiv
data_files:
- split: train
path: property_prediction-hiv/train.parquet
- split: test
path: property_prediction-hiv/test.parquet
- split: test_full
path: property_prediction-hiv/test_full.parquet
- config_name: property_prediction-sider
data_files:
- split: train
path: property_prediction-sider/train.parquet
- split: test
path: property_prediction-sider/test.parquet
- split: test_full
path: property_prediction-sider/test_full.parquet
- config_name: all
data_files:
- split: train
path:
- forward_synthesis/train.parquet
- retrosynthesis/train.parquet
- molecule_captioning/train.parquet
- molecule_generation/train.parquet
- name_conversion-i2f/train.parquet
- name_conversion-i2s/train.parquet
- name_conversion-s2f/train.parquet
- name_conversion-s2i/train.parquet
- property_prediction-esol/train.parquet
- property_prediction-lipo/train.parquet
- property_prediction-bbbp/train.parquet
- property_prediction-clintox/train.parquet
- property_prediction-hiv/train.parquet
- property_prediction-sider/train.parquet
- split: test
path:
- forward_synthesis/test.parquet
- retrosynthesis/test.parquet
- molecule_captioning/test.parquet
- molecule_generation/test.parquet
- name_conversion-i2f/test.parquet
- name_conversion-i2s/test.parquet
- name_conversion-s2f/test.parquet
- name_conversion-s2i/test.parquet
- property_prediction-esol/test.parquet
- property_prediction-lipo/test.parquet
- property_prediction-bbbp/test.parquet
- property_prediction-clintox/test.parquet
- property_prediction-hiv/test.parquet
- property_prediction-sider/test.parquet
- split: test_full
path:
- forward_synthesis/test_full.parquet
- retrosynthesis/test_full.parquet
- molecule_captioning/test_full.parquet
- molecule_generation/test_full.parquet
- name_conversion-i2f/test_full.parquet
- name_conversion-i2s/test_full.parquet
- name_conversion-s2f/test_full.parquet
- name_conversion-s2i/test_full.parquet
- property_prediction-esol/test_full.parquet
- property_prediction-lipo/test_full.parquet
- property_prediction-bbbp/test_full.parquet
- property_prediction-clintox/test_full.parquet
- property_prediction-hiv/test_full.parquet
- property_prediction-sider/test_full.parquet
SMolInstruct, hub-native
osunlp/SMolInstruct (b3e028007c6abc043f62ed0aef4824dc9e86bacc), the official instruction view (insert_core_tags=True) of all 14 tasks, one subset per task, with the unified columns id, query, ground_truth, response, task, subtask and scoring_context added beside every original one. query is input plus one fixed sentence per task naming its reply tag. test is the official 200-per-task subset; test_full is the whole test split. See src/scripts/datasets/README.md in the AutoDataSci repository for what those columns mean.
Row counts: {"train": 3288855, "test": 2653, "test_full": 33061}.
{
"forward_synthesis": {
"train": 971809,
"test": 200,
"test_full": 4062
},
"retrosynthesis": {
"train": 941735,
"test": 200,
"test_full": 4156
},
"molecule_captioning": {
"train": 56498,
"test": 200,
"test_full": 2538
},
"molecule_generation": {
"train": 56498,
"test": 200,
"test_full": 2493
},
"name_conversion-i2f": {
"train": 300000,
"test": 200,
"test_full": 2993
},
"name_conversion-i2s": {
"train": 299890,
"test": 200,
"test_full": 2993
},
"name_conversion-s2f": {
"train": 299890,
"test": 200,
"test_full": 2993
},
"name_conversion-s2i": {
"train": 299890,
"test": 200,
"test_full": 2993
},
"property_prediction-esol": {
"train": 888,
"test": 112,
"test_full": 112
},
"property_prediction-lipo": {
"train": 3360,
"test": 200,
"test_full": 420
},
"property_prediction-bbbp": {
"train": 1569,
"test": 197,
"test_full": 197
},
"property_prediction-clintox": {
"train": 1144,
"test": 144,
"test_full": 144
},
"property_prediction-hiv": {
"train": 32864,
"test": 200,
"test_full": 4107
},
"property_prediction-sider": {
"train": 22820,
"test": 200,
"test_full": 2860
}
}