Mirror scikit-fingerprints/MoleculeNet_FreeSolv with Aurigene AI attribution header
73630d4 verified | 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 | |
| <!-- aurigene-header --> | |
| > ### Mirrored by [Aurigene AI](https://huggingface.co/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`](https://huggingface.co/Aurigene-AI/MoLFormer-XL-both-10pct) from our model catalogue. | |
| > | |
| > Upstream: [`scikit-fingerprints/MoleculeNet_FreeSolv`](https://huggingface.co/datasets/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](https://huggingface.co/spaces/Aurigene-AI/molecule-explorer) - [Protein Target Explorer](https://huggingface.co/spaces/Aurigene-AI/protein-target-explorer) - [Drug Discovery Model Hub](https://huggingface.co/spaces/Aurigene-AI/drug-discovery-model-hub) | |
| --- | |
| # MoleculeNet FreeSolv | |
| FreeSolv (Free Solvation Database) dataset [[1]](#1), part of MoleculeNet [[2]](#2) benchmark. It is intended to be used through | |
| [scikit-fingerprints](https://github.com/scikit-fingerprints/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 | |
| <a id="1">[1]</a> | |
| 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 | |
| <a id="2">[2]</a> | |
| 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 |