Publikationen von Thomas Purcell

Zeitschriftenartikel (10)

1.
Zeitschriftenartikel
Dean, J.; Scheffler, M.; Purcell, T.; Barabash, S. V.; Bhowmik, R.; Bazhirov, T.: Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), S. 4477 - 4496 (2023)
2.
Zeitschriftenartikel
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.: Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 159 (11), 114110 (2023)
3.
Zeitschriftenartikel
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023)
4.
Zeitschriftenartikel
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023)
5.
Zeitschriftenartikel
Foppa, L.; Purcell, T.; Levchenko, S. V.; Scheffler, M.; Ghiringhelli, L. M.: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022)
6.
Zeitschriftenartikel
Purcell, T.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M.: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022)
7.
Zeitschriftenartikel
Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; Yang, X.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
8.
Zeitschriftenartikel
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020)
9.
Zeitschriftenartikel
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
10.
Zeitschriftenartikel
Lenz, M.-O.; Purcell, T.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C.: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019)

Vortrag (7)

11.
Vortrag
Purcell, T.: 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 (2023)
12.
Vortrag
Purcell, T.: Accelerating the High-Throughput Search for New Thermal Insulators. School on Artificial Intelligence for Materials Science in the Exascale Era , Calonge, Spain (2023)
13.
Vortrag
Purcell, T.: Symbolic Regression and Explainable AI. School on Artificial Intelligence for Materials Science in the Exascale Era, Calonge, Spain (2023)
14.
Vortrag
Purcell, T.: Accelerating the High-Throughput Search for New Thermal Insulators. CBC Special Departmental Seminar, University of Arizona, Tucson, AZ, USA (2023)
15.
Vortrag
Purcell, T.: AI Accelerated Workflows for Finding Thermal Insulators. NOMAD Meeting, Revealing New and Novel Materials, Mechanisms, and Insights (a Perspective), Potsdam, Germany (2022)
16.
Vortrag
Purcell, T.: 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 (2022)
17.
Vortrag
Purcell, T.: Machine-Learning Aided Approaches. Workshop, Capturing Anharmonic Vibrational Motion in First-Principles Simulations, Centre Européen de Calcul Atomique et Moléculaire (CECAM), Online Event (2021)

Forschungspapier (1)

18.
Forschungspapier
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity. (2022)
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