Reference and Bibliography

[Brownlee-2022]

Brownlee, J.

How to Grid Search Hyperparameters for Deep Learning Models in Python with Keras.

Machine Learning Mastery, July 2, 2022.

https://machinelearningmastery.com/grid-search-hyperparameters-deep-learning-models-python-keras/ (accessed 2023-MM-DD).

[Hua-2005]

Hua, J.; Xiong, Z.; Lowey, J.; Suh, E.; Dougherty, E.R.

Optimal Number of Features as a Function of Sample Size for Various Classification Rules.

Bioinformatics 2005, 21 (8), 1509–1515.

DOI: 10.1093/bioinformatics/bti171

[Tensorflow]

We use Tensorflow to build our models.

Martín Abadi, et al.

TensorFlow: Large-scale machine learning on heterogeneous systems, 2015. Software available from tensorflow.org.

[LIME]

For explanation of predicted molecules we use Local Interpretable Model-Agnostic Explanations (LIME).

Ribeiro, Marco Tulio et al.

“Why Should I Trust You?”: Explaining the Predictions of Any Classifier, 2016, Association for Computing Machinery