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Datasets:
molssiai-hub
/
pm7

Tasks:
Tabular Regression
Other
Modalities:
Tabular
Text
Formats:
parquet
Sub-tasks:
tabular-single-column-regression
Size:
1K - 10K
Tags:
heat-of-formation
dipole-moments
entropy
energy
pm7
crystals
Libraries:
Datasets
pandas
License:
Dataset card Viewer Files Community
1
smostafanejad commited on
Commit
0c3b966
•
1 Parent(s): d9b2979

Adds PM7 dataset

Browse files
Files changed (2) hide show
  1. README.md +87 -0
  2. data/train-00000-of-00001.parquet +3 -0
README.md ADDED
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+ ---
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+ dataset_info:
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+ config_name: pm7
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+ features:
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+ - name: title
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+ dtype: string
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+ - name: name
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+ dtype: string
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+ - name: mopac-id
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+ dtype: int64
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+ - name: net-charge
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+ dtype: int64
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+ - name: spin-multiplicity
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+ dtype: int64
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+ - name: openbabel-canonical-smiles
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+ dtype: string
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+ - name: openbabel-version
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+ dtype: string
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+ - name: rdkit-canonical-smiles
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+ dtype: string
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+ - name: rdkit-version
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+ dtype: string
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+ - name: oechem-canonical-smiles
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+ dtype: string
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+ - name: oechem-version
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+ dtype: string
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+ - name: mopac-keywords
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+ sequence: string
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+ - name: description
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+ dtype: string
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+ - name: atomic-indices
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+ sequence: int64
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+ - name: atomic-numbers
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+ sequence: int64
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+ - name: atomic-symbols
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+ sequence: string
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+ - name: coordinates
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+ sequence: float64
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+ - name: bonds
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+ sequence: int64
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+ - name: enthalpy-of-formation
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+ dtype: float64
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+ - name: enthalpy-of-formation-error
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+ dtype: string
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+ - name: enthalpy-of-formation-reference
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+ dtype: 'null'
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+ - name: enthalpy-of-formation-units
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+ dtype: string
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+ - name: ionization-energy
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+ dtype: float64
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+ - name: ionization-energy-error
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+ dtype: string
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+ - name: ionization-energy-reference
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+ dtype: 'null'
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+ - name: ionization-energy-units
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+ dtype: string
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+ - name: entropy
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+ dtype: float64
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+ - name: entropy-units
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+ dtype: string
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+ - name: constant-pressure-heat-capacity
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+ dtype: float64
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+ - name: constant-pressure-heat-capacity-units
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+ dtype: string
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+ - name: diople-moment
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+ dtype: float64
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+ - name: dipole-moment-reference
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+ dtype: string
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+ - name: dipole-moment-units
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+ dtype: string
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+ - name: mopac-reference-energy
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+ dtype: float64
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+ - name: mopac-reference-energy-units
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+ dtype: string
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+ splits:
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+ - name: train
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+ num_bytes: 6783360
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+ num_examples: 4617
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+ download_size: 2172928
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+ dataset_size: 6783360
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+ configs:
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+ - config_name: pm7
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+ data_files:
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+ - split: train
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+ path: data/train-*
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+ default: true
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+ ---
data/train-00000-of-00001.parquet ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:b779e0d1ae51d54cb2d37e0eb8e0f24f7959503e9e894637976408b8424c623d
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+ size 2172928