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cs.LG2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
Peter Eckmann, Dongxia Wu, Germano Heinzelmann +2
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in…
cs.LG2023★ 1 cited
Target-Free Compound Activity Prediction via Few-Shot Learning
Peter Eckmann, Jake Anderson, Michael K. Gilson +1
Predicting the activities of compounds against protein-based or phenotypic assays using only a few known compounds and their activities is a common task in target-free drug discove…