Featured Post from VCU College of Engineering

‘Alexa for chemistry’: National Science Foundation puts VCU and partners on fast track to build open network

Oct 31, 2019

4 min

D. Tyler McQuade, Ph.D., professor in the Department of Chemical and Life Science Engineering at Virginia Commonwealth University College of Engineering, is principal investigator of a multi-university project seeking to use artificial intelligence to help scientists come up with the perfect molecule for everything from a better shampoo to coatings on advanced microchips.


The project is one of the first in the U.S. to be selected for $994,433 in funding as part of a new pilot project of the National Science Foundation (NSF) called the Convergence Accelerator (C-Accel). McQuade and his collaborators will pitch their prototype in March 2020 in a bid for additional funding of up to $5 million over five years.


Adam Luxon, a Ph.D. student in the Department of Chemical and Life Science Engineering who has been involved from the beginning, explained it this way: “We want to essentially make the Alexa of chemistry.”


Just as Amazon, Google and Netflix use data algorithms to suggest customized predictions, the team plans to build a platform and open knowledge network that can combine and help users make sense of molecular sciences data pulled from a wide range of sources including academia, industry and government.

The idea is right in line with the goal of the NSF program: to speed up the transition of convergence research into practice in nationally critical areas such as “Harnessing the Data Revolution.”


The team itself reflects expertise across several specialties. Working with McQuade are James K. Ferri, Ph.D., professor in the Department of Chemical and Life Science Engineering; Carol A. Parish, Ph.D., professor of chemistry and the Floyd D. and Elisabeth S. Gottwald Chair in the Department of Chemistry at the University of Richmond; and Adrian E. Roitberg, Ph.D., professor in the Department of Chemistry at University of Florida. Two companies are also involved with the project: Two Six Labs, based in Arlington, Virginia, and Fathom Information Design, based in Boston, Massachusetts.


Currently, there is no shared network or central portal where molecular scientists and engineers can harness artificial intelligence and data science tools to build models to support their needs.


What’s more, while scientists have been able to depict what elements make up a molecule, how the atoms are arranged in space and what the properties of that molecule are (such as its melting point), there is no standard way to represent — or predict — molecular performance.


The team aims to fill these gaps by advancing the concept of a “molecular imprint.” The collaborators will create a new system that represents molecules by combining line-drawing, geometry and quantum chemical calculations into a single, machine-learnable format.


They will develop a central platform for collecting data, creating these molecular imprints and developing algorithms for mining the data, and will develop machine learning tools to create performance prediction models.


Parish said, “The ability to compute molecular properties using computational techniques, and to dovetail that data with experimental measurements, will generate databases that will produce the most comprehensive results in the molecular sciences.


“There are many laboratories around the world working in this space; however, there are few organizational structures available that encourage open sharing of these data for the benefit of the community and the common good. We seek to collaborate with others to provide this structure; an open knowledge network or repository where scientists can deposit their molecular-level experimental and computational data in exchange for user-friendly tools to help manage and query the data.”


The initial response to their idea has been strong from potential partners. Ferri and the others have already collected more than a dozen letters from major corporations such as Dow and Merck expressing interest in participating. Also on board are Idaho National Laboratory and Argonne National Laboratory, as well as national chemical engineering and chemistry organizations.


McQuade said that chemical engineers in major industries including consumer products and oil and gas producers expend a lot of effort running experiments to determine the molecule they want to use, such as finding the best shampoo additive that doesn’t make babies cry. “The ability to design the properties you want is still more art than science.”


The team also plans to develop a toolkit for processing and visualizing the data.

Roitberg, whose research focuses include advanced visualization, said this could take the form of a virtual reality realm in which a user could find materials that are soluble in water but not oil, for instance, and then be able to browse for similar materials nearby. “We envision a very interactive platform where the user can explore relations between data and desired material properties,” he said. 

You might also like...

Check out some other posts from VCU College of Engineering

1 min

Engineering professor develops eco-friendly method of creating semiconductor materials for electronics

A Virginia Commonwealth University researcher has developed an alternative method of producing semiconductor materials that is environmentally friendly. Semiconductors are crucial to modern electronics and displays, but they are constructed from toxic solvents. They also are created at high temperatures and pressures, resulting in both environmental damage and high production costs. The new technique has been introduced by Leah Spangler, Ph.D., assistant professor in the VCU College of Engineering’s Department of Chemical and Life Science Engineering, and Michael Hecht, a professor of chemistry at Princeton University. It demonstrates an alternative method to produce semiconductor materials called quantum dots using proteins at room temperature in water, resulting in a more environmentally friendly synthesis method. “This research uses de novo proteins, which are not taken from natural organisms but instead made by design for specific purposes,” Spangler said. “Therefore, this work shows that protein design can be leveraged to control material properties, creating an exciting new direction to explore for future research.” This work builds on natural examples of proteins creating materials, known as biomineralization. But this is the first example that uses de novo proteins made by design to control the synthesis of quantum dots. The study, “De Novo Proteins Template the Formation of Semiconductor Quantum Dots,” was published in the journal ACS Central Science. The work is related to a recent Department of Defense grant to Spangler to test an eco-friendly approach for separating rare earth elements into a refined final product using de novo proteins.

1 min

Department of Electrical and Computer Engineering professor Nibir Dhar, Ph.D., elevated to Virginia Microelectronics Center endowed chair

Nibir Dhar, Ph.D., director of the Convergence Lab Initiative and professor in the Department of Electrical and Computer Engineering, was recently appointed to the Virginia Microelectronics Center endowed chair. This position gives Dhar the opportunity to shape future scientists and engineers, as well as pursue breakthrough research at the College of Engineering. “It’s more than an academic role,” said Dhar. “It’s about preparing students for complex problems they’ll solve in industry and defense.” Dhar teaches semiconductor and infrared device courses while researching next-generation materials for real-world applications. He also explores AI’s ability to improve human-machine interactions. With his accomplished background and experience at national defense labs, Dhar bridges classroom theory with practical engineering challenges his students will face in their careers. “It feels incredible to be recognized this way. Virginia Commonwealth University truly values faculty who pour themselves into student success and university growth. What really drives me is knowing I’m helping build the next generation of problem-solvers. That’s where the real satisfaction comes from.” said Dhar. This promotion encourages Dhar to make bigger strides for research development that will transform both teaching methods and how technology advances in military and commercial sectors.

2 min

Secure communication technology research at VCU College of Engineering receives Commonwealth Cyber Initiative support

The Commonwealth Cyber Initiative’s (CCI) Northern Virginia Node recently awarded a $75,000 grant to Supriyo Bandyopadhyay, Ph.D., professor in the Department of Electrical and Computer Engineering at the Virginia Commonwealth University (VCU) College of Engineering, to develop an ultra-subwavelength microwave polarization switch for secure communication. The one-year grant comes through the Cyber Acceleration, Translation and Advanced Prototyping for University Linked Technology (CATAPULT) Fund. It supports Bandyopadhyay’s project, “An ultra-subwavelength microwave polarization switch for secure communication,” which develops a nanomagnet-based antenna integrated with a piezoelectric component. This system can switch the polarization of electromagnetic beams at specific microwave frequencies to enable secret communication between two points without traditional encryption methods. “Secret communication sheds the need for encryption,” Bandyopadhyay said. “Any cryptography can be broken, but this scheme does not use cryptography for secret communication and does not suffer from this vulnerability. It is also entirely based on hardware and cannot be hacked.” The technology offers significant benefits for banking, healthcare and government communications where data security is critical because a hardware-based approach makes it immune to software hacking. Another result of the research is antenna miniaturization, with antenna sizes several orders of magnitude smaller than the radiated wavelength. This addresses limitations in algorithms, physical size and power requirements that current secure communication systems face. Bandyopadhyay is collaborating with two researchers from the Department of Electrical and Computer Engineering at Virginia Tech and Erdem Topsakal, Ph.D., senior associate dean for strategic initiatives and professor in the Department of Electrical and Computer Engineering at VCU. Students involved in the project will be trained in antenna engineering, microwaves and communication engineering, gaining skills increasingly vital in today’s connected world.

View all posts
Powered by