Search Results for author: Francesca Tavazza

Found 7 papers, 4 papers with code

Uncertainty Prediction for Machine Learning Models of Material Properties

no code implementations16 Jul 2021 Francesca Tavazza, Brian De Cost, Kamal Choudhary

While confidence intervals are commonly reported for machine learning (ML) models, prediction intervals, i. e., the evaluation of the uncertainty on each prediction, are seldomly available.

BIG-bench Machine Learning Gaussian Processes +1

The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design

2 code implementations3 Jul 2020 Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza

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.

Materials Science Computational Physics

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

no code implementations2 Oct 2019 Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Angela R. Hight Walker, Francesca Tavazza

Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited.

Materials Science

Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods

no code implementations15 Mar 2019 Kamal Choudhary, Marnik Bercx, Jie Jiang, Ruth Pachter, Dirk Lamoen, Francesca Tavazza

Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand.

Materials Science

High-throughput discovery of topological materials using spin-orbit spillage

1 code implementation24 Oct 2018 Kamal Choudhary, Kevin F. Garrity, Francesca Tavazza

After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials.

Materials Science

Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape

1 code implementation18 May 2018 Kamal Choudhary, Brian DeCost, Francesca Tavazza

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems.

Materials Science

Assessment of Vacancy Formation and Surface Energies of Materials using Classical Force-Fields

1 code implementation3 Apr 2018 Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh, Lucas Hale, Angela R. Hight Walker, Francesca Tavazza

Using some of the example cases, we show how our data can be used to directly compare different FFs for a material and to interpret experimental findings such as using Wulff construction for predicting equilibrium shape of nanoparticles.

Materials Science

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