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polyOne Data Set - 100 million hypothetical polymers including 29 properties...
- data.niaid.nih.gov
- zenodo.org
Updated Mar 24, 2023
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EmailClick to copy linkLink copiedCiteRampi Ramprasad (2023). polyOne Data Set - 100 million hypothetical polymers including 29 properties [Dataset]. https://data.niaid.nih.gov/resources?id=zenodo_7124187Dataset updatedMar 24, 2023Dataset provided byRampi Ramprasad
Christopher KuennethDescriptionpolyOne Data Set
The data set contains 100 million hypothetical polymers each with 29 predicted properties using machine learning models. We use PSMILES strings to represent polymer structures, see here and here. The polymers are generated by decomposing previously synthesized polymers into unique chemical fragments. Random and enumerative compositions of these fragments yield 100 million hypothetical PSMILES strings. All PSMILES strings are chemically valid polymers but, mostly, have never been synthesized before. More information can be found in the paper. Please note the license agreement in the LICENSE file.
Full data set including the properties
The data files are in Apache Parquet format. The files start with
polyOne_*.parquet.I recommend using dask (
pip install dask) to load and process the data set. Pandas also works but is slower.Load sharded data set with dask
python import dask.dataframe as dd ddf = dd.read_parquet("*.parquet", engine="pyarrow")For example, compute the description of data set ```python df_describe = ddf.describe().compute() df_describe
PSMILES strings only generated_polymer_smiles_train.txt - 80 million PSMILES strings for training polyBERT. One string per line. generated_polymer_smiles_dev.txt - 20 million PSMILES strings for testing polyBERT. One string per line. 
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polyOne Data Set
The data set contains 100 million hypothetical polymers each with 29 predicted properties using machine learning models. We use PSMILES strings to represent polymer structures, see here and here. The polymers are generated by decomposing previously synthesized polymers into unique chemical fragments. Random and enumerative compositions of these fragments yield 100 million hypothetical PSMILES strings. All PSMILES strings are chemically valid polymers but, mostly, have never been synthesized before. More information can be found in the paper. Please note the license agreement in the LICENSE file.
Full data set including the properties
The data files are in Apache Parquet format. The files start with polyOne_*.parquet.
I recommend using dask (pip install dask) to load and process the data set. Pandas also works but is slower.
Load sharded data set with dask
python
import dask.dataframe as dd
ddf = dd.read_parquet("*.parquet", engine="pyarrow")
For example, compute the description of data set ```python df_describe = ddf.describe().compute() df_describe
PSMILES strings only
generated_polymer_smiles_train.txt - 80 million PSMILES strings for training polyBERT. One string per line.
generated_polymer_smiles_dev.txt - 20 million PSMILES strings for testing polyBERT. One string per line.