Message-Passing Neural Networks for Molecular Property Prediction Using Chemprop
Online Presentations | 06 May 2022 | Contributor(s): Kevin Greenman
Chemprop is an open-source implementation of a directed message passing neural network (D-MPNN) that has been demonstrated to be successful in predicting a variety of molecular properties, including solvation properties, optical properties, infrared spectra, and toxicity....
Chemprop Demo
Tools | 11 Apr 2022 | Contributor(s): Kevin Greenman
Demo of the Chemprop message-passing neural network package for the Hands-on Data Science and Machine Learning Training Series
3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education
Online Presentations | 31 Jan 2019 | Contributor(s): Kevin Greenman
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
Computational Catalysis with Density Functional Theory
Presentation Materials | 08 Aug 2018 | Contributor(s): Kevin Greenman, Peilin Liao
Computational Catalysis with DFT
Tools | 01 Aug 2018 | Contributor(s): Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis
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