1.6k citations · 7.9k across the 92 of their papers we have counts for
4 papers · 1 filter
Assessing Graph-based Deep Learning Models for Predicting Flash Point
Xiaoyu Sun, Nathaniel J. Krakauer, Alexander Politowicz +8
Flash points of organic molecules play an important role in preventing flammability hazards and large databases of measured values exist, although millions of compounds remain unme…
The Materials Simulation Toolkit for Machine Learning (MAST-ML): an automated open source toolkit to accelerate data-driven materials research
Ryan Jacobs, Tam Mayeshiba, Ben Afflerbach +5
As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learni…
StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies
Jason J. Maldonis, Zhongnan Xu, Zhewen Song +4
StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The ob…
Corrosion of Si, C, and SiC in molten salt
Jianqi Xi, Hao Jiang, Cheng Liu +2
Corrosion of Si, C, and SiC in fluoride salt has been studied by ab initio molecular dynamics. The standard dissolution potential for Si is found to be smaller (easier to corrode)…