Broader Impact Highlights

Graduate Training in Machine Learning for Materials Design


The DMREF research work, led by Dr. Nina Andrejevic, a female material scientist in Mingda Li’s group, was a critical component in Nina’s Doctoral Thesis, titled “Machine Learning-Augmented Spectroscopies for Intelligent Materials Design”. The thesis was subsequently selected and published by Springer as part of the Springer Theses series in 2022, in “Recognizing Outstanding PhD Research.”

Engaging Underrepresented Undergraduate Students in Organic Semiconductor Research

7/1/2021 | K. J. Thorley, M. Benford, Y. Song, S. R. Parkin, C. Risko, and J. E. Anthony

Due to COVID restrictions, it was difficult to bring undergraduate researchers into our laboratory over the Summer of 2021. So instead, we reached out to local PUI Centre College in Danville, KY, and particularly Prof. Vanessa Song, a first-year professor at that institution.

Broadening Participation in Electronic Materials Research through Knowledge and Data Exchange

In collaboration with DMR-1729489, we are working to deliver an open data/software ecosystem by disseminating broadly research data through the Metals and Insulators through Structural Tuning (MIST) website hosted on Both open and private repositories of data and code are accessible to team members and general community users.

Scientists as Ambassadors

Gregory Payne and William Bentley

International collaborations provide opportunities for students to broaden their horizons while also serving as ambassadors to the world. Our team enjoys extensive international collaborations which can provide opportunities for students to study abroad. Two graduate students who worked on this project were able to exploit these opportunities for such collaborations.

Self-assembled Peptide-p-electron Supramolular Polymers:Student Training and Dissemination

J. Tovar, H. Katz (Johns Hopkins U.) A. Ferguson (U. Chicago)

Undergraduate and High School Research. At JHU, undergraduates Rachel Barrows and Celina Nichols worked on biosensitive electronic devices, and Clara Troyano-Valls on heterostructure self-sorting. Clara will enter MIT for graduate work in Chemical Engineering. At Chicago, undergraduate Olivia Dunne and high school senior Isabella Moughal worked on molecular simulations of peptides. Isabella will attend UIUC for an undergraduate degree in engineering. At UIUC, high school student Dina Hashash developed 3D visualizations of assembled oligopeptides.Broad Dissemination. All computational codes have been hosted on GitHub (, simulation trajectories on the Materials Data Facility (, and a project webpage provides information about the team and research outcomes (

Translating Bioelectrochemical Engineering

Gregory Payne and William Bentley

Self-assembled Peptide-p-electron Supramolular Polymers:Workforce Training, Outreach, and Data Sharing

J. Tovar, H. Katz (Johns Hopkins U.) A. Ferguson (U. Chicago)

Workforce training. PhD graduates Dr. Rachael Mansbach and Dr. Bryce Thurston, trained under this award, secured postdoctoral positions at Los Alamos and Sandia National Labs.

Observation of Structural Phase Changes Driven by Electrostatic Gating

Evan J. Reed

Our efforts in data mining and machine learning have resulted in a number of new databases and predictions. These include: a database of over 1,000 2D materials that exist naturally as layered materials in the bulk (a), exploration of possible 2D materials that could be used in phase change applications, prediction of new superionic solid state Li-containing battery materials, and the creation of a website that allows researchers to easily search and predict the conductivity of solid-state electrolyte materials.

Tools for Block Polymer Materials Discovery

Glenn H. Fredrickson and Kevin D. Dorfman

As part of this project, the PIs have developed a version of the Polymer Self-Consistent Field (PSCF) software package that incorporates GPU acceleration. This new version of the PSCF software package, currently the only open-source code for solving the self-consistent field theory (SCFT) equations for block polymers, achieves up to a 60x improvement in speed over the previous CPU-based code.

Molecular Assembly in K-12 and Innovation

Benefits to K-12 and public education by outreach activities that highlight the way materials are made in our project by self-assembly.

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