3 papers
cs.LG2024
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
Alif Bin Abdul Qayyum, Susan D. Mertins, Amanda K. Paulson +2
The data-driven drug design problem can be formulated as an optimization task of a potentially expensive black-box objective function over a huge high-dimensional and structured mo…
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…
cs.LG2024
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design
A N M Nafiz Abeer, Sanket Jantre, Nathan M Urban +1
Deep generative models have been accelerating the inverse design process in material and drug design. Unlike their counterpart property predictors in typical molecular design frame…