2.9k citations · 5.7k across the 40 of their papers we have counts for
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A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations
Tian Xie, Ha-Kyung Kwon, Daniel Schweigert +9
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials scienc…
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Sheng Gong, Tian Xie, Yang Shao-Horn +2
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning…
Calibrating DFT formation enthalpy calculations by multi-fidelity machine learning
Sheng Gong, Shuo Wang, Tian Xie +3
Machine learning materials properties measured by experiments is valuable yet difficult due to the limited amount of experimental data. In this work, we use a multi-fidelity random…
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
Tian Xie, Arthur France-Lanord, Yanming Wang +8
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant c…
Screening and understanding Li adsorption on 2-dimensional metallic materials by learning physics
Sheng Gong, Shuo Wang, Taishan Zhu +2
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior…
Charting Lattice Thermal Conductivity of Inorganic Crystals
Taishan Zhu, Sheng Gong, Tian Xie +2
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about synthesized inorganic materials being documented. In this…