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Update parquet files
Browse files- .gitattributes +0 -54
- README.md +0 -110
- lipo_test.csv +0 -0
- lipo_train.csv +0 -0
- lipo_valid.csv +0 -0
- zpn--lipo/csv-test.parquet +3 -0
- zpn--lipo/csv-train.parquet +3 -0
- zpn--lipo/csv-validation.parquet +3 -0
.gitattributes
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# Audio files - uncompressed
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README.md
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---
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annotations_creators:
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- machine-generated
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language_creators:
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- machine-generated
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license:
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- mit
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multilinguality:
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- monolingual
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pretty_name: lipo
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size_categories:
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- 1K<n<10K
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source_datasets: []
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tags:
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- bio
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- bio-chem
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- molnet
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- molecule-net
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- biophysics
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task_categories:
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- other
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task_ids: []
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---
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# Dataset Card for lipo
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## Table of Contents
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- [Table of Contents](#table-of-contents)
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- [Dataset Description](#dataset-description)
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- [Dataset Summary](#dataset-summary)
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- [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
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- [Languages](#languages)
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- [Dataset Structure](#dataset-structure)
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- [Data Instances](#data-instances)
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- [Data Fields](#data-fields)
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- [Data Splits](#data-splits)
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- [Dataset Creation](#dataset-creation)
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- [Curation Rationale](#curation-rationale)
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- [Source Data](#source-data)
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- [Annotations](#annotations)
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- [Personal and Sensitive Information](#personal-and-sensitive-information)
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- [Considerations for Using the Data](#considerations-for-using-the-data)
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- [Social Impact of Dataset](#social-impact-of-dataset)
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- [Discussion of Biases](#discussion-of-biases)
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- [Other Known Limitations](#other-known-limitations)
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- [Additional Information](#additional-information)
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- [Dataset Curators](#dataset-curators)
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- [Licensing Information](#licensing-information)
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- [Citation Information](#citation-information)
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- [Contributions](#contributions)
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## Dataset Description
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- **Homepage: https://moleculenet.org/**
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- **Repository: https://github.com/deepchem/deepchem/tree/master**
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- **Paper: https://arxiv.org/abs/1703.00564**
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### Dataset Summary
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`lipo` is a dataset included in [MoleculeNet](https://moleculenet.org/). It measures the experimental results of octanol/water distribution coefficient(logD at pH 7.4)
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## Dataset Structure
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### Data Fields
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Each split contains
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* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule
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* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/selfies) representation of a molecule
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* `target`: octanol/water distribution coefficient(logD at pH 7.4)
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### Data Splits
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The dataset is split into an 80/10/10 train/valid/test split using scaffold split.
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### Source Data
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#### Initial Data Collection and Normalization
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Data was originially generated by the Pande Group at Standford
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### Licensing Information
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This dataset was originally released under an MIT license
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### Citation Information
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```
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@misc{https://doi.org/10.48550/arxiv.1703.00564,
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doi = {10.48550/ARXIV.1703.00564},
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url = {https://arxiv.org/abs/1703.00564},
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author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
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keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
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title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
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publisher = {arXiv},
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year = {2017},
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copyright = {arXiv.org perpetual, non-exclusive license}
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}
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```
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### Contributions
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Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.
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lipo_test.csv
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lipo_train.csv
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lipo_valid.csv
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zpn--lipo/csv-test.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:8712339b3dd0f0454f83411bfaf17e23d86296989ee4c913026a206bc4cf87d8
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size 44689
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zpn--lipo/csv-train.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:f90e84fd7abb8717e78d2ec203b5c7de670114dcb9c7b51f9628a76342deef96
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size 269029
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zpn--lipo/csv-validation.parquet
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version https://git-lfs.github.com/spec/v1
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size 44296
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