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. His research involves using first principles computational modeling, machine learning, and materials informatics to drive the design of new materials for energy-relevant applications. He is a resident associate in the Nanoscience and Technology Division at Argonne, a regular attendee, presenter, and organizer at the Materials Research Society (MRS) spring and fall meetings, and a co-organizer of the data science and machine learning workshop series as part of the NSF-funded nanoHUB.org.

Email: amannodi@purdue.edu

Ph: 765-496-0337

Link to Mannodi’s google scholar profile.

Link to Mannodi’s CV.

PhD STUDENT

Habibur completed his Bachelor of Science in Mechanical Engineering from the Bangladesh University of Engineering and Technology (BUET) in March 2021. His research experience includes the characterization of mechanical, thermodynamic, and chemical properties of ultrathin materials and industrial alloys from atomic scale analysis employing both classical molecular dynamics (MD) simulations and reaxFF MD simulations. His current research focuses on modeling defects in semiconductors and photocatalytic systems for the designing and discovery of next-generation solar cell and photocatalytic energy conversion technologies by integrating quantum mechanics-driven density functional theory (DFT) and machine learning (ML)

Email: rahma103@purdue.edu

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

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

Tyriek is a PhD student in the Materials Engineering department at Purdue. He completed his undergraduate degree in mechanical engineering from Wright State University. Tyriek joined the Mannodi research group in the fall of 2024. 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 the purpose of understanding printing parameters impact on fiber orientation.

Email: tcraigs@purdue.edu

Kushal is a visiting scholar at Purdue University through the Purdue-India Overseas Visiting Doctoral Fellowship (OVDF) program and a Senior Research Fellow at the Indian Institute of Technology Delhi. His research with the Mannodi group focuses on developing advanced materials for optoelectronic applications using a data-driven approach.

Email: samantak@purdue.edu

Yi Yang joined the Mannodi research group as a PhD student in the fall of 2024. He is currently working on understanding defects and dopants in CdSeTe compounds using density functional theory simulations.

Benji is an MSE PhD student in the Mannodi research group starting spring 2025, working on studying nuclear materials using atomistic simulations and machine learning. Previously, he was an undergraduate student in Purdue MSE who did research for credit 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).

Email: poseyb@purdue.edu

Jun is a junior in the MSE department working as an undergraduate researcher in the Mannodi group for the spring 2025 semester. His research involves training machine learning models for predicting semiconductor properties.

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”.

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.

Email: snesmith@purdue.edu

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.

Email: ishaanviagrawal.iitb@gmail.com

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.

Email: gbidna@purdue.edu

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.

Email: abhoopal@purdue.edu

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.

Email: kolli2@purdue.edu