31 citations · 57 across the 18 of their papers we have counts for
6 papers · 1 filter
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…
Implicit Neural Representations for Simultaneous Reduction and Continuous Reconstruction of Multi-Altitude Climate Data
Alif Bin Abdul Qayyum, Xihaier Luo, Nathan M. Urban +2
The world is moving towards clean and renewable energy sources, such as wind energy, in an attempt to reduce greenhouse gas emissions that contribute to global warming. To enhance…
Understanding Uncertainty-based Active Learning Under Model Mismatch
Amir Hossein Rahmati, Mingzhou Fan, Ruida Zhou +3
Instead of randomly acquiring training data points, Uncertainty-based Active Learning (UAL) operates by querying the label(s) of pivotal samples from an unlabeled pool selected bas…
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…
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…
Multi-modal Representation Learning for Cross-modal Prediction of Continuous Weather Patterns from Discrete Low-Dimensional Data
Alif Bin Abdul Qayyum, Xihaier Luo, Nathan M. Urban +2
World is looking for clean and renewable energy sources that do not pollute the environment, in an attempt to reduce greenhouse gas emissions that contribute to global warming. Win…