PRINCIPAL INVESTIGATOR

Arun Mannodi Kanakkithodi is an Assistant Professor in Materials Engineering at Purdue University. He received his PhD in Materials Science and Engineering from the University of Connecticut in 2017 and worked as a postdoctoral researcher at the Center for Nanoscale Materials in Argonne National Laboratory from 2017 to 2020. He is a recipient of the 2020 Distinguished Young Investigator award from Argonne National Lab, a 2023 Young Leaders Professional Development Award from TMS, a 2024 ACS Materials Au Rising Star in Materials Science, and a 2025 DARPA Young Faculty Award (YFA).

Email: amannodi@purdue.edu

Ph: 765-496-0337

Link to Mannodi’s google scholar profile.

Link to Mannodi’s CV.

POSTDOCTORAL RESEARCHER

Bipasa Samanta is a Postdoctoral Fellow in the Materials Engineering department at Purdue University. She joined the Mannodi research group in April 2026. Bipasa’s research combines first-principles electronic structure theory (DFT, DFT+U) and physics-informed machine learning to study correlated quantum materials, energy-relevant oxides, and functional boride systems. She has co-authored more than 22 peer-reviewed publications in journals including Nat. Comm., Chem. Soc. Rev, and JACS. At Purdue, she is developing a high-throughput framework for screening Mg-based alloys for lightweight and oxidation-resistant compositions, and building a computational defect library for CdSeTe solar cell materials.

Email: bsamanta@purdue.edu

PhD STUDENT

Maitreyo is a PhD student in the Materials Engineering department at Purdue who joined the Mannodi research group in the fall of 2023. Maitreyo obtained a Bachelor of Technology degree from the department of Metallurgical and Materials Engineering at the Indian Institute of Technology (IIT) Kharagpur in 2023. Previously, he studied correlated oxide perovskites and lateral heterojunctions of 2D materials using DFT simulations. His current research is focused on developing a high-throughput framework for screening of mixed-halide and chalcogenide perovskites which would accelerate novel perovskite discovery and synthesis.

Email: biswasm@purdue.edu

PhD STUDENT

Rushik is a PhD student in the Materials Engineering department at Purdue who joined the Mannodi research group in the fall of 2023. Rushik’s research background includes modeling and simulation of polyethylene-graphene nanocomposites using MD simulations to investigate viscoelastic properties. He also worked on vdW heterojunctions using DFT and has experience in sputter deposition of TiO2 thin-films. Currently, Rushik is working on developing frameworks to efficiently manage and analyze research data based on the FAIR (findable, accessible, interoperable, and reproducible) data principles.

Email: desai224@purdue.edu

PhD STUDENT

Tyriek is a PhD student in the Materials Engineering department at Purdue and is co-advised by Prof. Rodney Trice and Prof. Mannodi. He completed his undergraduate degree in mechanical engineering from Wright State University. He focuses his research on using a combination of computer vision and convolutional neural networks to make pixelwise predictions on large image datasets. He is currently using machine learning for high-throughput image analysis of ceramic matrix composites created via material extrusion for understanding printing parameters impact on fiber orientation.

Email: tcraigs@purdue.edu

PhD STUDENT

Yi Yang is an MSE PhD student who joined the Mannodi research group in the fall of 2024. He is currently working on understanding defects and dopants in CdSeTe compounds using density functional theory simulations accelerated by machine learning force field models. Yi is developing a large computational library of defects in CdSeTe compounds which will be used to interpret experimental measurements and released as part of an online database.

Email: yang2749@purdue.edu

PhD STUDENT

Staci is an MSE PhD student in the Mannodi research group who joined Purdue in the summer of 2025. She is currently working on studying radiation-induced defects and functional dopants in nuclear materials using first principles simulations. Staci comes to Purdue from UIUC, where she obtained a bachelor’s degree in Materials Science and Engineering.

Email: sstrader@purdue.edu

PhD STUDENT

Justin is an MSE PhD student with a Bachelor of Arts from Macalester College in Physics and Mathematics. Justin joined the Mannodi Group in Fall 2025. His previous research includes optimizing strain characterization of graphene using Raman spectroscopy and investigating functional groups for water purification and Lithium harvesting applications using DFT and machine learning. 

Email: potts39@purdue.edu

PhD STUDENT

Anika is an MSE PhD student working in the Mannodi group. She completed her B.Sc. in Mechanical Engineering from Chittagong University of Engineering and Technology (CUET) and her M.Sc. in Materials Science from Missouri State University, where her research focused on computational modeling of defective Ga₂O₃ and doped oxides for memristive switching using DFT, machine‑learned interatomic potentials, and molecular dynamics simulations.

Email: tabassa@purdue.edu

A junior in Computer Engineering at Purdue, Aakriti worked as a researcher in the group in spring and summer 2026, training neural network models for predicting semiconductor properties.

Yutika is an undergraduate student working as a researcher in the group in summer 2026 to understand the electronic and defect properties of chalcogenide semiconductors using first principles simulations.

Habibur Rahman graduated with a PhD in Materials Engineering from the Mannodi research group in May 2026. Habibur’s thesis is titled “Simulating and Understanding Defects in Semiconductors using Density Functional Theory and Machine Learning.” Habibur is currently a postdoctoral research at Berkeley Lab.

Kushal worked as a visiting scholar at Purdue University through the Purdue-India Overseas Visiting Doctoral Fellowship (OVDF) program. He is a Senior Research Fellow at the Indian Institute of Technology Delhi.

Jiaqi Yang graduated with a PhD in Materials Engineering from the Mannodi research group in July 2023. Jiaqi’s thesis is titled “MATERIALS DESIGN USING FIRST PRINCIPLES CALCULATIONS: INVESTIGATING HALIDE PEROVSKITES AND TRANSITION METAL ELECTROCATALYSTS”.

Panos graduated with a Master’s degree in Materials Engineering from the Mannodi research group in June 2023. Panos’s thesis is titled “MULTI-FIDELITY MACHINE LEARNING FOR PEROVSKITE BAND GAP PREDICTIONS”.

Wjile an undergraduate student at Universidad Tecnológica de Panamá, Alan was a visiting researcher in the Mannodi group as part of the “Undergraduate Research Experience Purdue – Latin America (UREP-L) Program”. Alan ispent 6 months at Purdue from Aug 2025 till Feb 2026 working on applying graph-based interatomic potentials to study defect properties in semiconductors.

Jun was an MSE undergraduate student who worked as a researcher in the Mannodi group for the spring and summer semesters of 2025 and the spring of 2026. He trained ML models for predicting the electronic properties and synthesizability of perovskites. He also performed DFT computations to study defects in semiconductors.

Rahul was an MSE student who worked as an undergraduate researcher in the Mannodi group in the Fall 2025 and Spring 2026 semesters. His research involved using DFT and training machine learning models to predict the electronic properties and synthesizability of chalcogenides.

Anika is a chemical engineering undergraduate student at Purdue who did research for credit with the Mannodi research group from the summer of 2023 till the fall of 2024. Anika worked on investigating novel narrow band gap perovskites using both first principles simulations and experimental synthesis and characterization.

As a sophomore in Computer Engineering at Purdue, Marvin did research with the Mannodi group in Spring 2026, getting vital experience in materials informatics.

As an MSE sophomore, Tristan did research with the Mannodi research group in Spring 2026 working on ML models for predicting the properties of chalcogenide semiconductors.

Gavin worked in the Mannodi research group as an MSE Master’s student since the summer of 2023. His research focused on using first principles simulations and graph-based neural networks to predict the surface properties of perovskites. Gavin graduated in Dec 2024.

Benji worked as an undergraduate researcher in the Mannodi group in spring 2024 studying native defects and dopants in wide band gap (Al/Ga)N compounds, and in fall 2024 developing models for predicting theoretical photovoltaic efficiencies of semiconductors.

Prince worked as a visiting research scholar with the group from July to Dec 2022. He currently works as a postdoctoral researcher at Technion - Israel Institute of Technology.

Rama worked as a researcher on a virtual project with the group from July to Dec 2022, as part of her bachelor thesis project at Indian Institute of Technology Indore.

An MSE undergraduate student, Carolina worked on a summer research project with the Mannodi group in 2023. Carolina worked on discovering novel perovskites using chemical rules and AI/ML.

Ben is an engineering undergraduate student at Purdue who worked on a research project with the Mannodi research group for the summer of 2023, analyzing a large dataset of halide perovskites and their optoelectronic properties.

Ridhi Sai is a computer science undergraduate student at Purdue who worked on research for credit with the Mannodi group for the summer of 2023.

Chanwoo is an MSE undergraduate student who worked with the Mannodi research group in fall 2023 on understanding wide band gap halide perovskites.

Sabria worked as a research for credit MSE undergraduate student in the Mannodi group during the spring 2024 semester. Her project involved studying native defects and dopants in Cadmium Telluride.

While pursuing her undergraduate degree in Materials Science (with a minor in Physics) at the Indian Institute of Technology Bombay, Ishaanvi worked with the Mannodi research group from June to Dec 2023 as part of her bachelor thesis project, on discovering novel perovskites using methods based on generative neural networks. She further worked as a summer research intern at Purdue from May to July 2024, developing ML models for predicting defect properties in semiconductors.

Suraj is an MSE undergraduate student who did research for credit in the Mannodi group, working on training ML models for predicting the properties of perovskites.