Selected Publications (View All)

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals using 3D Convolutional Neural Networks.

Graph Neural Network Architecture Search for Molecular Property Prediction

Fast Predictions Of Liquid-phase Acid-catalyzed Reaction Rates Using Molecular Dynamics Simulations And Convolutional Neural Networks