Generative Models for Molecules

C. Shen, M. Krenn, S. Eppel, and A. Aspuru-Guzik (2021) Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations. Machine Learning: Science and Technology, 2, 3, 03LT02, 2021-07-13. (more) (download)

P. Renz, D. Van Rompaey, J. K. Wegner, S. Hochreiter, and G. Klambauer (2020) On failure modes in molecule generation and optimization. Drug Discovery Today: Technologies, 32, 55-63, 2020-10-24. (more) (download)