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Displaying 1 - 13 of 13

Integrated High-throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion-resistant Alloys

May 7, 2022
Author(s)
Yafei Wang, Bonita Goh, Phalgun Nelaturu, Thien Duong, Najlaa Hassan, Raphaelle David, Michael Moorehead, Santanu Chaudhuri, Adam Abel Creuziger, Jason Hattrick-Simpers, Dan Thoma, Kumar Sridharan, Adrien Couet
Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt

An Open Combinatorial Diffraction Dataset Including Consensus Human and Machine Learning Labels with Quantified Uncertainty for Training New Machine Learning Models

June 9, 2021
Author(s)
Jason Hattrick-Simpers, Brian DeCost, Aaron Gilad Kusne, Howard Joress, Winnie Wong-Ng, Debra Kaiser, Andriy Zakutayev, Caleb Phillips, Tonio Buonassisi, Shijing Sun, Janak Thapa
Modern machine learning and autonomous experimentation schemes in materials science rely on accurate analysis of the data ingested by these models. Unfortunately, accurate analysis of the underlying data can be difficult, even for domain experts

Exploring the First High Entropy Thin Film Libraries: Composition spread-controlled Crystalline Structure

March 19, 2021
Author(s)
Thi X. Nguyen, Yen-Hsun Su, Jason Hattrick-Simpers, Takahiro Nagata, Howard Joress, Kao-Shuo Chang, Suchismita Sarker, Apurva Mehta, Jyh-Ming Ting
Thin films of two types of high-entropy oxides (HEOs) have been deposited on 76.2 mm Si wafers using combinatorial sputter deposition. In one type of the oxides, (MgZnMnCoNi)Ox, all the metals have a stable divalent oxidation state and similar cationic

On-the-fly closed-loop materials discovery via Bayesian active learning

November 24, 2020
Author(s)
Aaron Gilad Kusne, Heshan Yu, Huairuo Zhang, Jason Hattrick-Simpers, Brian DeCost, Albert Davydov, Leonid A. Bendersky, Apurva Mehta, Ichiro Takeuchi
Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

Scientific AI in Materials Science: a Path to a Sustainable and Scalable Paradigm

July 14, 2020
Author(s)
Brian L. DeCost, Jason R. Hattrick-Simpers, Zachary T. Trautt, Aaron G. Kusne, Martin L. Green, Eva Campo
Recent years have seen an ever-increasing trend in the use of machine learning (ML) and artificial intelligence (AI) methods by the materials science, condensed matter physics, and chemistry communities. This perspective article identifies key scientific

{A high-throughput structural and electrochemical study of metallic glass formation in Ni-Ti-Al

June 4, 2020
Author(s)
Howard L. Joress, Brian L. DeCost, Suchismita Sarker, Trevor M. Braun, Logan T. Ward, Kevin Laws, Apurva Mehta, Jason R. Hattrick-Simpers
Based on a set of machine learning predictions of glass formation in the Ni-Ti-Al system, we have undertaken a high-throughput experimental study of that system. We utilized rapid synthesis followed by high- throughput structural and electrochemical

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

July 22, 2019
Author(s)
Kamal Choudhary, Aaron G. Kusne, Francesca M. Tavazza, Jason R. Hattrick-Simpers, Rama K. Vasudevan, Apurva Mehta, Ryan Smith, Lukas Vlcek, Sergei V. Kalinin, Maxim Ziatdinov
The use of advanced data analytics, statistical and machine learning approaches (‘AI’) to materials science has experienced a renaissance, driven by advances in computer sciences, availability and access of software and hardware, and a growing realization

An Inter-Laboratory Comparative High Throughput Experimental Materials Study of Zn-Sn-Ti-O Thin Films

March 19, 2019
Author(s)
Jason R. Hattrick-Simpers, Zachary T. Trautt, Kamal Choudhary, Aaron G. Kusne, Feng Yi, Martin L. Green, Sara Barron, Andriy Zakutayev, Nam Nguyen, Caleb Phillips, John Perkins, Ichiro Takeuchi, Apurva Mehta
High throughput experimental (HTE) techniques are an increasingly important way to accelerate the rate of materials research and development for many possible applications. However, there are very few publications on the reproducibility of the HTE results