Generating molecules with optimized aqueous solubility using iterative graph translation
Camille Bilodeau, Wengong Jin, Hongyun Xu, Jillian A. Emerson, Sukrit Mukhopadhyay, Thomas H. Kalantar, Tommi Jaakkola, Regina Barzilay, Klavs F. Jensen · Reaction Chemistry & Engineering · 2021
We present a generative modeling framework that can be used to discover new, optimal molecules. Our method involves iteratively 1) training a translation model, and 2) translating all molecules in the training dataset.