Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations

1 code implementation • 17 Dec 2020 • Cynthia Shen, Mario Krenn, Sagi Eppel, Alan Aspuru-Guzik

We expect that extending PASITHEA to larger datasets, molecules and more complex properties will lead to advances in the design of new functional molecules as well as the interpretation and explanation of machine learning models.

BIG-bench Machine Learning