2 papers
cs.LG2024
Multi-Objective Latent Space Optimization of Generative Molecular Design Models
A N M Nafiz Abeer, Nathan Urban, M Ryan Weil +2
Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimen…
cs.LG2024
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
A N M Nafiz Abeer, Sanket Jantre, Nathan M Urban +1
In recent years, deep generative models have been successfully adopted for various molecular design tasks, particularly in the life and material sciences. A critical challenge for…