Molecule Attention Transformer

6 code implementations • 19 Feb 2020 • Łukasz Maziarka, Tomasz Danel, Sławomir Mucha, Krzysztof Rataj, Jacek Tabor, Stanisław Jastrzębski

Designing a single neural network architecture that performs competitively across a range of molecule property prediction tasks remains largely an open challenge, and its solution may unlock a widespread use of deep learning in the drug discovery industry.

Drug Discovery Property Prediction

Mol-CycleGAN - a generative model for molecular optimization

1 code implementation • ICLR 2019 • Łukasz Maziarka, Agnieszka Pocha, Jan Kaczmarczyk, Krzysztof Rataj, Michał Warchoł

Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties.