Purdue University

Materials Discovery and Characterization

using machine-learning and high-throughput simulations


More details on methods developments and applications in the group.



Please check out people page for a description of our team.



Check out our publications page for a list of recent publications.


Group News

Nature Logo

Two-dimensional halide perovskite heterostructures in Nature

jpc logo

Linear autoencoders for improved transfer learning in JPC

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Advances and Opportunities for Mixed Ion and Charge Conducting Polymers in ACS Macro Lett.

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Component Increment Theory for Predicting Enthalpy of Formation in JCIM.

Hale Award

Alex Hale wins award for Best Undergraduate Presentation

Nature Chem

Hybrid Perovskite Quantum Wells in Nature Chemistry

Centennial Award

Jack snags Centennial Award for Outstanding First-Year Graduate Student


Savoie wins ORAU Ralph E. Powe Award

Poster Award

Aditi and Jack win top-poster prizes at ND-Purdue Soft Matter Symposium

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Transfer learning for data-scarce property prediction in JPC

science cover

High-temperature semi-conducting polymers in Science

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PTEO radical polymer named a "Molecule of the Year" C&EN

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Fluoride battery breakthrough published in Science

NPR Logo

NPR highlights Mi-Bio and PTEO work

Science Logo

Boudouris and Savoie publish on radical polymer breakthrough in Science


Graduate student Nicolae Iovanac wins NSF-GRFP