Datasets:

liuganghuggingface
/

demodiff_downstream

Tasks:

Graph Machine Learning

Modalities:

Formats:

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Size:

ArXiv:

Tags:

molecular-design

in-context-learning

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Dataset card Data Studio Files Files and versions

demodiff_downstream

27.6 MB

2 contributors

History: 114 commits

liuganghuggingface's picture

liuganghuggingface

nielsr's picture

nielsr HF Staff

Improve dataset card: Add metadata, paper and code links (#2)

3e28d14 verified 26 days ago

Albuterol_Similarity
Upload Albuterol_Similarity/positive.csv about 1 month ago
Amlodipine_MPO
Upload Amlodipine_MPO/negative.csv about 1 month ago
Celecoxib_Rediscovery
Upload Celecoxib_Rediscovery/negative.csv about 1 month ago
DRD2
Upload DRD2/negative.csv about 1 month ago
Deco_Hop
Upload Deco_Hop/negative.csv about 1 month ago
Fexofenadine_MPO
Upload Fexofenadine_MPO/negative.csv about 1 month ago
GSK3B
Upload GSK3B/negative.csv about 1 month ago
Isomers_C7H8N2O2
Upload Isomers_C7H8N2O2/negative.csv about 1 month ago
Isomers_C7H8N2O3
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Isomers_C9H10N2O2PF2Cl
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JNK3
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Median 1
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Median 2
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Mestranol_Similarity
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Osimertinib_MPO
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Perindopril_MPO
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QED
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Ranolazine_MPO
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Scaffold_Hop
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Sitagliptin_MPO
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Thiothixene_Rediscovery
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Troglitazone_Rediscovery
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Valsartan_Smarts
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Zaleplon_MPO
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docking_5ht1b
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docking_braf
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docking_fa7
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docking_jak2
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docking_parp1
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polymer_CO2_CH4
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polymer_CO2_N2
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polymer_H2_CH4
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polymer_H2_N2
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polymer_O2_N2
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.gitattributes

2.46 kB

initial commit about 1 month ago
CH4.pkl
Detected Pickle imports (6)
- "numpy.ndarray",
- "sklearn.ensemble._forest.RandomForestRegressor",
- "sklearn.tree._tree.Tree",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct",
- "sklearn.tree._classes.DecisionTreeRegressor"
How to fix it?
5.07 MB
xet

Add oracle data: CH4.pkl about 1 month ago
CO2.pkl
Detected Pickle imports (6)
- "sklearn.tree._tree.Tree",
- "sklearn.ensemble._forest.RandomForestRegressor",
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "sklearn.tree._classes.DecisionTreeRegressor"
How to fix it?
5.66 MB
xet

Add oracle data: CO2.pkl about 1 month ago
H2.pkl
Detected Pickle imports (6)
- "numpy.ndarray",
- "sklearn.ensemble._forest.RandomForestRegressor",
- "sklearn.tree._tree.Tree",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct",
- "sklearn.tree._classes.DecisionTreeRegressor"
How to fix it?
3.88 MB
xet

Add oracle data: H2.pkl about 1 month ago
N2.pkl
Detected Pickle imports (6)
- "sklearn.ensemble._forest.RandomForestRegressor",
- "sklearn.tree._classes.DecisionTreeRegressor",
- "numpy.core.multiarray._reconstruct",
- "numpy.ndarray",
- "sklearn.tree._tree.Tree",
- "numpy.dtype"
How to fix it?
6.01 MB
xet

Add oracle data: N2.pkl about 1 month ago
O2.pkl
Detected Pickle imports (6)
- "numpy.ndarray",
- "sklearn.ensemble._forest.RandomForestRegressor",
- "sklearn.tree._tree.Tree",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct",
- "sklearn.tree._classes.DecisionTreeRegressor"
How to fix it?
6.08 MB
xet

Add oracle data: O2.pkl about 1 month ago
README.md

1.01 kB

Improve dataset card: Add metadata, paper and code links (#2) 26 days ago