Publications of Thomas Purcell

Journal Article (11)

2024
Journal Article
Bauer, Stefan, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C.Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Adam Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jorg Neugebauer, Zongrui Pei, Thomas Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailo, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R.Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao and Matthias Scheffler: Roadmap on data-centric materials science.
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2023
Journal Article
Dean, James, Matthias Scheffler, Thomas Purcell, Sergey V. Barabash, Rahul Bhowmik and Timur Bazhirov: Interpretable Machine Learning for Materials Design.
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.
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Journal Article
Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.
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Journal Article
Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence.
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2022
Journal Article
Foppa, Lucas, Thomas Purcell, Sergey V. Levchenko, Matthias Scheffler and Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.
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Journal Article
Purcell, Thomas, Matthias Scheffler, Christian Carbogno and Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.
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2021
Journal Article
Andersen, Casper W., Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Roberto Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu and Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.
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2020
Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity measure for materials.
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: FHI-vibes: Ab Initio Vibrational Simulations.
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2019
Journal Article
Lenz, Maja-Olivia, Thomas Purcell, David Hicks, Stefano Curtarolo, Matthias Scheffler and Christian Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science.
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Talk (7)

2023
Talk
Purcell, Thomas: Recent Advances in the SISSO Method and Their Implementation in the SISSO++ Code.
(NOMAD Workshop on Data-centric Cruising for New and Novel Materials, Mechanisms, and Insights, Kiel, Germany, Sep 2023).
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Purcell, Thomas: Accelerating the High-Throughput Search for New Thermal Insulators.
(School on Artificial Intelligence for Materials Science in the Exascale Era, Calonge, Spain, May 2023).
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Purcell, Thomas: Symbolic Regression and Explainable AI.
(School on Artificial Intelligence for Materials Science in the Exascale Era, Calonge, Spain, May 2023).
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Purcell, Thomas: Accelerating the High-Throughput Search for New Thermal Insulators.
(CBC Special Departmental Seminar, University of Arizona, Tucson, AZ, USA, Jan 2023).
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2022
Talk
Purcell, Thomas: AI Accelerated Workflows for Finding Thermal Insulators.
(NOMAD Meeting, Revealing New and Novel Materials, Mechanisms, and Insights (a Perspective), Potsdam, Germany, Oct 2022).
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Purcell, Thomas: Accelerating the High-Throughput Search for New Thermal Insulators With Symbolic Regression.
(Overcoming the Global Energy Crisis by Materials Research Regional Series III, Georgia Institute of Technology, Atlanta, GA, USA, Oct 2022).
MPG.PuRe
2021
Talk
Purcell, Thomas: Machine-Learning Aided Approaches.
(Workshop, Capturing Anharmonic Vibrational Motion in First-Principles Simulations, Centre Européen de Calcul Atomique et Moléculaire (CECAM), Online Event, Dec 2021).
MPG.PuRe

Working Paper (1)

2024
Working Paper
Kang, Kisung, Matthias Scheffler, Christian Carbogno and Thomas Purcell: Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials Through Active Learning.
MPG.PuRe
pre-print
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