25 citations · 110 across the 15 of their papers we have counts for
3 papers · 1 filter
3DMolNet: A Generative Network for Molecular Structures
Vitali Nesterov, Mario Wieser, Volker Roth
With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing gen…
Learning Extremal Representations with Deep Archetypal Analysis
Sebastian Mathias Keller, Maxim Samarin, Fabricio Arend Torres +2
Archetypes are typical population representatives in an extremal sense, where typicality is understood as the most extreme manifestation of a trait or feature. In linear feature sp…
Inverse Learning of Symmetries
Mario Wieser, Sonali Parbhoo, Aleksander Wieczorek +1
Symmetry transformations induce invariances which are frequently described with deep latent variable models. In many complex domains, such as the chemical space, invariances can be…