2 code implementations • 26 Nov 2020 • Benedek Fabian, Thomas Edlich, Héléna Gaspar, Marwin Segler, Joshua Meyers, Marco Fiscato, Mohamed Ahmed
We apply a Transformer architecture, specifically BERT, to learn flexible and high quality molecular representations for drug discovery problems.
2 code implementations • 22 Nov 2018 • Nathan Brown, Marco Fiscato, Marwin H. S. Segler, Alain C. Vaucher
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles.