no code implementations • 4 Apr 2022 • Axel Hoffmann, Shriram Ramanathan, Julie Grollier, Andrew D. Kent, Marcelo Rozenberg, Ivan K. Schuller, Oleg Shpyrko, Robert Dynes, Yeshaiahu Fainman, Alex Frano, Eric E. Fullerton, Giulia Galli, Vitaliy Lomakin, Shyue Ping Ong, Amanda K. Petford-Long, Jonathan A. Schuller, Mark D. Stiles, Yayoi Takamura, Yimei Zhu
Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data.
1 code implementation • 4 Feb 2021 • Chi Chen, Shyue Ping Ong
Here we leverage the transfer learning concept and the graph network deep learning framework and develop the AtomSets machine learning framework for consistent high model accuracy at both small and large materials data.
Feature Engineering Transfer Learning Materials Science
3 code implementations • 9 May 2020 • Chi Chen, Yunxing Zuo, Weike Ye, Xiangguo Li, Shyue Ping Ong
Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science.
Materials Science Disordered Systems and Neural Networks
3 code implementations • Chem. Mater. 2018 • Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong
Similarly, we show that MEGNet models trained on $\sim 60, 000$ crystals in the Materials Project substantially outperform prior ML models in the prediction of the formation energies, band gaps and elastic moduli of crystals, achieving better than DFT accuracy over a much larger data set.
Ranked #4 on Formation Energy on Materials Project
Drug Discovery Formation Energy Materials Science Computational Physics
no code implementations • 6 Nov 2017 • Chen Zheng, Kiran Mathew, Chi Chen, Yiming Chen, Hanmei Tang, Alan Dozier, Joshua J. Kas, Fernando D. Vila, John J. Rehr, Louis F. J. Piper, Kristin Persson, Shyue Ping Ong
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra.
Materials Science