Datasets:

Aurigene-AI
/

MoleculeNet_FreeSolv

license: unknown
task_categories:
  - tabular-regression
  - graph-ml
  - text-classification
tags:
  - chemistry
  - biology
  - medical
  - molecular-property-prediction
  - drug-discovery
  - aurigene
pretty_name: MoleculeNet FreeSolv
size_categories:
  - n<1K
configs:
  - config_name: default
    data_files:
      - split: train
        path: freesolv.csv

Mirrored by Aurigene AI

Discovery stage: Lead optimization

Experimental and calculated hydration free energies in water. Regression.

Rows: 642 (freesolv.csv 642)

Pairs with Aurigene-AI/MoLFormer-XL-both-10pct from our model catalogue.

Upstream: scikit-fingerprints/MoleculeNet_FreeSolv - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs.

Explore the rest of the catalogue: Molecule Explorer - Protein Target Explorer - Drug Discovery Model Hub

MoleculeNet FreeSolv

FreeSolv (Free Solvation Database) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.

The task is to predict hydration free energy of small molecules in water. Targets are in kcal/mol.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	642
Recommended split	scaffold
Recommended metric	RMSE

References

[1] Mobley, D.L., Guthrie, J.P. "FreeSolv: a database of experimental and calculated hydration free energies, with input files" J Comput Aided Mol Des 28, 711–720 (2014) https://link.springer.com/article/10.1007/s10822-014-9747-x

[2] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a