An explorer in the sprawling universe of possible chemical combinations | MIT News


The direct conversion of methane gas to liquid methanol at the site where it is extracted from the Earth holds enormous potential to solve a number of important environmental problems. Developing a catalyst for this conversion has been a key goal for Associate Professor Heather Kulik and the lab she leads at MIT.

However, as important as this research is, it is only one example of the countless possibilities of Kulik’s work. Ultimately, his goal is much broader, the scope of his exploration infinitely broader.

“All of our research is dedicated to the same practical goal,” she says. “Namely, we aim to be able to predict and understand using computational tools why catalysts or materials behave the way they do so that we can overcome the limitations of current understanding or existing materials. .”

Simply put, Kulik wants to apply new simulation and machine learning technologies that she and her lab have developed to rapidly investigate the sprawling world of possible chemical combinations. In the process, the team maps the relationship between chemical structures and chemical properties, to create new materials suitable for particular applications.

“Once you realize the magnitude of the number of materials that we could or should be studying to solve outstanding problems, you realize that the only way to make a dent is to do things on a larger and faster scale that has never been done before,” Kulik said. “Thanks to both machine learning models and heterogeneous computing that has accelerated first-principles modeling, we are now able to begin asking and answering questions we never could have tackled before. .”

Despite Kulik’s numerous awards and continued recognition for her research, the New Jersey native wasn’t always destined to be a scientist. Her parents weren’t particularly interested in math and science, and although she was mathematically precocious and did arithmetic as a toddler and in college-level courses in middle school, she pursued other interests through his teens, including creative writing, graphic design, art, and photography.

Majoring in chemical engineering at Cooper Union, Kulik says she wanted to occupy her mind, do something useful and “earn a good living.” Chemical engineering was one of the highest-paying professions for undergraduates, she says.

The first thing she remembers hearing about graduate school was from a teaching assistant in her undergraduate physics class, who explained to her that being in academia meant “not having a real job until to be at least 30 years old” and work long hours.

“I thought that sounded like a terrible idea!” Kulik said.

Fortunately, some of her classroom experiences at the Cooper Syndicate, along with the encouragement of her quantum mechanics professor, Robert Topper, led her to research.

“While I wanted to be useful, I continued to be drawn to these fundamental questions of how knowing where atoms and electrons were explained the world around us,” she says. “Ultimately, I got my doctorate in computational materials science to become a scientist who works with electrons every day for this reason. Since what I do almost never feels like a chore, I I now have a greater appreciation that this journey allowed me to “not have a real job”.

Kulik credits MIT chemistry and biology professor Cathy Drennan, whom Kulik collaborated with during graduate school, with “helping me see past the short-term obstacles that arise in academia.” and to “show me what a career in science might look like”. She also mentions Nicola Marzari, her thesis supervisor, then an associate professor in the Department of Materials Science and Engineering at MIT, and her postdoctoral advisor at Stanford University, Todd Martinez, “who gave me insight into what to what a freelance career might look like. ”

Kulik works hard to convey her ethics and ideas about work-life balance to students in her lab, and she teaches them to rely on each other, calling the group “a tight-knit community with all the same goals.” Twice a month, she hosts meetings where she encourages students to share how they have found solutions when working on research problems. “We can each see and learn from different problem-solving strategies that other members of the group have tried and help each other along the way.”

It also encourages a bright atmosphere. The lab’s webpage says its members “adopt very #random (but probably pretty uncool) jokes in our Slack channels. We’re computer scientists after all!”

“We like to keep it light-hearted,” Kulik says.

Nonetheless, Kulik and his lab have achieved major breakthroughs, including changing the computational chemistry approach to make setting up multi-scale simulations more systematic, while exponentially accelerating the materials discovery process. Over the years, the lab has developed and perfected open-source code called molSimplify, which researchers can use to create and simulate new compounds. Combined with machine learning models, the software-enabled automated method has led to “structure-property maps” that explain why materials behave the way they do, in a more comprehensive way than ever before.

For his efforts, Kulik has won grants from the MIT Energy Initiative, a Burroughs Wellcome Fund Career Award at Science Interface, the American Chemical Society OpenEye Outstanding Junior Faculty Award, an Office of Naval Research Young Investigator Award, a DARPA Young Faculty Award and Director’s Fellowship, the AAAS Marion Milligan Mason Award, the Physical Chemistry B Lectureship, and a CAREER Award from the National Science Foundation, among others. This year, she was named a Sloan Research Fellow and was granted tenure.

When she’s not hard at work on her next achievement, Kulik enjoys listening to music and walking around Cambridge and Boston, where she lives in the Beacon Hill neighborhood with her partner, who was another graduate student at MIT.

Every year for the past three or four years, Kulik has spent at least two weeks on winter vacation in sunny weather.

“I reflect on what I’ve done at work and my priorities in life and at work in the coming year,” she says. “It helps inform any decisions I make about how to prioritize my time and effort each year and helps me make sure I’ve put everything into perspective.”


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