2 papers
physics.chem-ph2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction
Agnieszka Pocha, Tomasz Danel, Łukasz Maziarka
Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing n…
cs.LG2019
Mol-CycleGAN - a generative model for molecular optimization
Łukasz Maziarka, Agnieszka Pocha, Jan Kaczmarczyk +2
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…