New AI tool set to speed quest for advanced superconductors

Xu Chen, an Emory PhD student of theoretical chemistry, is first author of the paper. He says the team was inspired by the image-recognition training used for self-driving cars to create a powerful machine-learning framework.

Using artificial intelligence shortens the time to identify complex quantum phases in materials from months to minutes, finds a new study published in Newton. The breakthrough could significantly speed up research into quantum materials, particularly low-dimensional superconductors. 

The study was led by theorists at Emory University and experimentalists at Yale University. Senior authors include Fang Liu and Yao Wang, assistant professors in Emory’s Department of Chemistry, and Yu He, assistant professor in Yale’s Department of Applied Physics. 

The team applied machine-learning techniques to detect clear spectral signals that indicate phase transitions in quantum materials — systems where electrons are strongly entangled. These materials are notoriously difficult to model with traditional physics because of their unpredictable fluctuations. 

“Our method gives a fast and accurate snapshot of a very complex phase transition, at virtually no cost,” says Xu Chen, the study’s first author and an Emory PhD student in chemistry. “We hope this can dramatically speed up discoveries in the field of superconductivity.” 

One of the challenges in applying machine learning to quantum materials is the lack of sufficient high-quality experimental data needed to train models. To overcome this, the researchers used high-throughput simulations to generate large amounts of data. They then combined these simulation results with just a small amount of experimental data to create a powerful and efficient machine-learning framework.

Read more about the discovery.

Related:

Chatbot opens computational chemistry to nonexperts

A new clue to how multicellular life may have evolved

The idea for the work came from watching the filter feeding of stentors — trumpet-shaped, single-celled giants that float near the surface of ponds. (Getty Images)

Life emerged on Earth some 3.8 billion years ago. The “primordial soup theory” proposes that chemicals floating in pools of water, in the presence of sunlight and electrical discharge, spontaneously formed organic molecules. These building blocks of life underwent chemical reactions, likely driven by RNA, eventually leading to the formation of single cells. 

But what sparked single cells to assemble into more complex, multicellular life forms? 

Nature Physics published a new insight about a possible driver of this key step in evolution — the fluid dynamics of cooperative feeding. 

“So much work on the origins of multicellular life focuses on chemistry,” says Shashank Shekhar, lead author of the study and assistant professor of physics at Emory University. “We wanted to investigate the role of physical forces in the process.” 

Shekhar got the idea while watching the filter feeding of stentors — trumpet-shaped, single-celled giants that float near the surface of ponds. Through microscope video, he captured the fluid dynamics of a stentor in a liquid-filled lab dish as the organism sucked in particles suspended in the liquid. He also recorded the fluid dynamics of pairs and groups of stentors clumped together and feeding. 

The videos revealed a world similar to how Van Gogh saw the night sky, swirling with stars. 

“The project started with beautiful images of the fluid flows,” Shekhar says. “Only later did we realize the evolutionary significance of this behavior.”

Read the full story by clicking here.

Chatbot opens computational chemistry to nonexperts

The researchers hope their pioneering work to democratize computational chemistry will inspire similar initiatives across the natural sciences. (Liu Group)

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, however, often limits their use to theoretical chemists trained in specialized computing techniques. 

A new web platform developed at Emory University overcomes this limitation with a user-friendly chatbot. The chatbot guides nonexperts through a multistep process for setting up molecular simulations and visualizing molecules in solution. It enables any chemist — including undergraduate chemistry majors — to configure and execute complex quantum mechanical simulations through chatting. 

The free, publicly available platform — known as AutoSolvateWeb — operates primarily on cloud infrastructure, further expanding access to sophisticated computational research tools. 

The journal Chemical Science published a proof-of-concept for AutoSolvateWeb, which marks a significant step forward in the integration of AI into education and scientific research.

Related:

New chemistry toolkit speeds analyses of molecules in solution

Chemists crack complete quantum nature of water

'Doctors by Nature': In a new book, a biologist explores how animals heal themselves

Emory biologist Jaap de Roode with his two dogs, Tukkie and Cooper.

In 2010, Emory University biologist Jaap de Roode published the discovery that monarch butterflies use medicine to cure their offspring of disease. His lab revealed how, if infected with a parasite, the female butterflies prefer to lay their eggs on a species of milkweed containing higher levels of a toxic chemical. The caterpillars eat the milkweed, ingest the toxin, and reduce the parasite load in their bodies. 

With that finding, de Roode joined the vanguard of scientists uncovering how animals treat themselves for diseases. 

“We showed how even an insect with a teeny-tiny brain can medicate,” de Roode says. “From there it was a natural progression to the understanding that, in principle, any animal can do it.” 

In his new book, “Doctors by Nature: How Ants, Apes and Other Animals Heal Themselves,” de Roode explores the growing field of animal self-medication. He interviews scientists around the globe and describes research into how animals from ants to apes, birds to bears — even family dogs and cats — use various forms of medicine.

Read more about de Roode's book.

Atlanta Science Festival set to entertain, inspire and engage all ages

The festival culminates Saturday, March 22, in "Exploration Expo," a day-long celebration in Piedmont Park. Demonstrations by Emory chemist Douglas Mulford are among the perennial favorites.

By Carol Clark

Atlanta Science Festival returns March 8-22, with more than 100 events throughout the metro area, inviting the public to join fun, interactive and educational experiences. The acclaimed city-wide celebration, one of the largest of its kind in the country, showcases the myriad science, technology engineering and mathematics (STEM) innovations happening in Atlanta, including at Emory. 

“Not only does the Atlanta Science Festival spotlight the wonder of science in its various forms, we strive to do so by curating a two-week experience that’s as exciting and intriguing as possible,” says Meisa Salaita, executive co-director of Science ATL, the non-profit organization that engineers the festival. “We want to open minds, educate, inspire, entertain, and spark the interest of the scientists of tomorrow.” 

Now in its 12th year, the Atlanta Science Festival was co-founded by Emory, Georgia Tech and the Metro Atlanta Chamber. 

Members of the Emory community will help participants experience the wonders of science through spectacles like the chemistry of fireballs, a musical entertainment combined with a biology talk on the surprising abilities of animals to use medicine, a walking tour of campus science landmarks, a behind-the-scenes look at the latest advances in healthcare technology and much more. 

Creative events to engage participants with technology include “Data Poetics,” which will combine slam poetry and computer science on Thursday, March 13 at 7 p.m. at the Supermarket event space in Atlanta. The introductory workshop in how to use software to visualize data and add power to poetic expression will be co-hosted by Emily Wall, Emory assistant professor of computer science, Keke Wu, Emory postdoctoral researcher, and W. J. Lofton, an Atlanta poet. 

The idea for the event grew out of an Emory class that Wall and Lofton co-taught as part of the Emory Arts and Social Justice Fellows program, which pairs faculty with local artists to explore how creative thinking and artistic expression can inspire change. Their class was so successful that the duo wanted to introduce the concept to the wider public. 

Participants will write a data-driven poem about a social issue affecting Atlanta and then amplify their message through information visualizations. “Many people think of computer science as intimidating and too ‘mathy’ to be interesting,” Wall says. 

That attitude often changes when people learn simple ways to directly apply computer science to better communicate a human problem, she adds. “We want to give artists another tool, a way to make their art even more compelling.”

Click here for highlights of more festival events featuring members of the Emory community.