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GeorgeBatch committed Sep 16, 2020
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## Data

Physical Chemistry Datasets from [MoleculeNet Benchmark Dataset Collection](http://moleculenet.ai/datasets-1).
I used the [MoleculeNet dataset](http://moleculenet.ai/datasets-1) which accompanies the [MoleculeNet benchmarking paper](https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a#!divAbstract), and in particular, I focused on the Physical Chemistry datasets: [ESOL](https://pubs.acs.org/doi/10.1021/ci034243x), [FreeSolv](https://link.springer.com/article/10.1007/s10822-014-9747-x), and [Lipophilicity](https://onlinelibrary.wiley.com/doi/abs/10.1002/cem.2718). The MoleculeNet datasets are widely used to validate machine learning models used to estimate a particular property directly from small molecules including drug-like compounds.

The Physical Chemistry datasets can be downloaded from [MoleculeNet benchmark dataset collection](http://moleculenet.ai/datasets-1).

## Models



## Obtaining Confidence Intervals


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