348 citations · 1k across the 41 of their papers we have counts for
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physics.comp-ph2020★ 192 cited
An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties
Zekun Ren, Siyu Isaac Parker Tian, Juhwan Noh +14
Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limite…
physics.comp-ph2018★ 3 cited
Predicting thermoelectric properties from crystal graphs and material descriptors - first application for functional materials
Leo Laugier, Daniil Bash, Jose Recatala +5
We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset fo…