44 citations · 75 across the 9 of their papers we have counts for
10 papers
Enforcing Latent Euclidean Geometry in Single-Cell VAEs for Manifold Interpolation
Alessandro Palma, Sergei Rybakov, Leon Hetzel +2
Latent space interpolations are a powerful tool for navigating deep generative models in applied settings. An example is single-cell RNA sequencing, where existing methods model ce…
OmegAMP: Targeted AMP Discovery via Biologically Informed Generation
Diogo Soares, Leon Hetzel, Paulina Szymczak +6
Deep learning-based antimicrobial peptide (AMP) discovery faces critical challenges such as limited controllability, lack of representations that efficiently model antimicrobial pr…
Unified Guidance for Geometry-Conditioned Molecular Generation
Sirine Ayadi, Leon Hetzel, Johanna Sommer +2
Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative m…
Expressivity and Generalization: Fragment-Biases for Molecular GNNs
Tom Wollschläger, Niklas Kemper, Leon Hetzel +2
Although recent advances in higher-order Graph Neural Networks (GNNs) improve the theoretical expressiveness and molecular property predictive performance, they often fall short of…
The power of motifs as inductive bias for learning molecular distributions
Johanna Sommer, Leon Hetzel, David Lüdke +2
Machine learning for molecules holds great potential for efficiently exploring the vast chemical space and thus streamlining the drug discovery process by facilitating the design o…
MAGNet: Motif-Agnostic Generation of Molecules from Shapes
Leon Hetzel, Johanna Sommer, Bastian Rieck +2
Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on th…