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- National Institute of Standards and TechnologyUS47 papers
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4 papers · 2 filters
A critical examination of robustness and generalizability of machine learning prediction of materials properties
Kangming Li, Brian DeCost, Kamal Choudhary +2
Recent advances in machine learning (ML) methods have led to substantial improvement in materials property prediction against community benchmarks, but an excellent benchmark score…
Unified Graph Neural Network Force-field for the Periodic Table
Kamal Choudhary, Brian DeCost, Lily Major +3
Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitt…
ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data
Kamal Choudhary, Mathew L. Kelley
In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional mach…
How to Report and Benchmark Emerging Field-Effect Transistors
Zhihui Cheng, Chin-Sheng Pang, Peiqi Wang +13
Emerging low-dimensional nanomaterials have been studied for decades in device applications as field-effect transistors (FETs). However, properly reporting and comparing device per…