115 citations · 117 across the 3 of their papers we have counts for
3 papers
A Molecular-MNIST Dataset for Machine Learning Study on Diffraction Imaging and Microscopy
Yan Zhang, Steve Farrell, Michael Crowley +2
An image dataset of 10 different size molecules, where each molecule has 2,000 structural variants, is generated from the 2D cross-sectional projection of Molecular Dynamics trajec…
Message-passing neural networks for high-throughput polymer screening
Peter C. St. John, Caleb Phillips, Travis W. Kemper +4
Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virt…
Efficient estimation of the maximum metabolic productivity of batch systems
Peter C. St. John, Michael F. Crowley, Yannick J. Bomble
Production of chemicals from engineered organisms in a batch culture involves an inherent trade-off between productivity, yield, and titer. Existing strategies for strain design ty…