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mufeili authored Nov 30, 2021
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# Multitask Graph Neural Network for Molecular Property Prediction

[Paper](https://arxiv.org/abs/2111.13964)

## Usage

```
Expand Down Expand Up @@ -64,3 +66,14 @@ The hyperparameters for all experiments are included in `configure.py`:
| AttentiveFP_HLM | No | AttentiveFP | Parallel | HLM |
| AttentiveFP_HH | No | AttentiveFP | Parallel | HH |
| AttentiveFP_KinSol | No | AttentiveFP | Parallel | KinSol |

## Cite

```
@article{Broccatelli21,
title={Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces},
author={Fabio Broccatelli and Richard Trager and Michael Reutlinger and George Karypis and Mufei Li},
year={2021},
journal={arXiv preprint arXiv:2111.13964}
}
```

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