Purdue University

Materials Discovery and Characterization

using machine-learning and high-throughput simulations

Research

More details on methods developments and applications in the group.

Research

People

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

People

Publications

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

Publications

Data+Code

Check out our open-source datasets and software projects.

Data+Code

Group News

advanced materials logo

Hamas demonstrates superior magnetoresistance of high-spin donor-acceptor conjugated polymers in Advanced Materials.

PNAS logo

Qiyuan details cheap and deep exploration of glucose pyrolysis reaction network in PNAS

lin defense

'Lin'credible thesis defense! 🐆 Congratuations Dr. Zih-Yu Lin.

JPC logo

Aditi bridges the gap between regular ML and physics based CGMD potentials through Δ-learning in JCP

RSC Chemical Science logo

Qiyuan improves reaction activation barrier prediction via Δ2-learning in RSC Chem Sci.

angewandte chemie logo

Lin and Stephen expand the space of stable 2-d optoelectronic perovskites using MD + ML in Angewandte Chemie.

anl logo

Ying demonstrates ehanced charge transport in nonconjugated materials through incorporation of TEMPO radicals in ACS Nano Lett.

aml logo

Ying presents a detailed QM study on bridging the monomer - polyer gap in ACS Macro Lett.

JPC logo

Jack presents a major breakthrough towards the unification of molecular mobility in Arrhenian and super-cooled regions in JCP

congratulations dr. ying tan

Congratulations Dr. Ying Tan. What a 'radical' defense 🎊

congratulations dr. qiyuan zhao

Qiyuan is now Dr. Qiyuan Zhao. XP++. Congratulations 🎉

nature communications logo

Bumjoon (+ Diao group) present chain engineering to control rare cooperative transitions for organic semiconductors in Nature Commun.

JACS

Largest and most chemically diverse open-source transition state dataset to date presented in Nature Sci. Data

JACS

Exploration of prebiotic chemical pathways from water and hydrogen cyanide appears in JACS

jcim logo

Bumjoon presents rational parametrization of transferable and accurate MD force fields in JCIM.

nature communications logo

Lin (+ Dou group) improve perovskite LEDs via phase disproportionation suppression in Nature Commun.

angewandte chemie logo

Qiyuan's work on YARP 2.0 with major improvements to speed and accuracy appears in Angewandte Chemie.

nature communications logo

Qiyuan presents the extention of YARP to heterogeneous catalytic systems in Nature Commun.

congratulations dr. aditi khot

Hello world, welcome Dr. Aditi Khot. Congratulations 🥳

jpc logo

Nick extends his chemical autoencoder work with active learning for inverse molecular design in JPC

J. Polym. Sci.

Aditi's pioneering study on side-chain design for mixed conducting polymers appears in J. Polym. Sci.

JACS

Ying's perspective on the current state and future outlook of open-shell macromolecules appears in JACS

nature_cs

Yet Another Reaction Program (YARP) appears with major speedups in Nature Computational Science

JACS

What makes a good radical for charge transport? Ying's answer appears in JACS

ONR

Savoie wins Office of Naval Research (ONR) Young Investigator Award

macromolecules

Aditi's generic coarse-grained model of mixed conducting polymers appears in Macromolecules

nature_nano

Halide diffusion study in collaboration with the Dou group featured in Nature Nanotechnology

MURI

Department of Defense awards Savoie-led team with MURI Funding for research into degredation pathways

nsf_career

Savoie wins funding from National Science Foundation to study decomposition of battery electrolytes

Dreyfus2

Dreyfus Foundation honors Savoie with inaugural Machine Learning Award

Nature Logo

Two-dimensional halide perovskite heterostructures in Nature

jpc logo

Linear autoencoders for improved transfer learning in JPC

aml logo

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

jcim logo

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

PetroResearch

Savoie awarded ACS Petroleum Research Funding for work in plastic semiconductors

ORAU Logo

Savoie wins ORAU Ralph E. Powe Award

Poster Award

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

jpc logo

Transfer learning for data-scarce property prediction in JPC

science cover

High-temperature semi-conducting polymers in Science

cen logo

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

science cover

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

GRFP Logo

Graduate student Nicolae Iovanac wins NSF-GRFP