66 citations · 70 across the 3 of their papers we have counts for
3 papers
Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
Leo Klarner, Tim G. J. Rudner, Garrett M. Morris +2
Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful ap…
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
Leo Klarner, Tim G. J. Rudner, Michael Reutlinger +4
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. Howev…
Exploring QSAR Models for Activity-Cliff Prediction
Markus Dablander, Thierry Hanser, Renaud Lambiotte +1
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cli…