HomeArtificial IntelligenceAn explorer within the sprawling universe of doable chemical combos | MIT...

An explorer within the sprawling universe of doable chemical combos | MIT Information



The direct conversion of methane fuel to liquid methanol on the website the place it’s extracted from the Earth holds monumental potential for addressing quite a few vital environmental issues. Creating a catalyst for that conversion has been a crucial focus for Affiliate Professor Heather Kulik and the lab she directs at MIT.

As vital as that analysis is, nonetheless, it is only one instance of the innumerable prospects of Kulik’s work. In the end, her focus is way broader, the scope of her exploration infinitely extra huge.

“All of our analysis is devoted towards the identical sensible aim,” she says. “Particularly, we goal to have the ability to predict and perceive utilizing computational instruments why catalysts or supplies behave the way in which they accomplish that that we will overcome limitations in current understanding or current supplies.”

Merely put, Kulik needs to use novel simulation and machine-learning applied sciences she and her lab have developed to quickly examine the sprawling world of doable chemical combos. Within the course of, the group is mapping out how chemical constructions relate to chemical properties, with a view to create new supplies tailor-made to specific functions.

“When you notice the sheer scale of what number of supplies we may or ought to be learning to resolve excellent issues, you notice the one solution to make a dent is to do issues at a bigger and sooner scale that has ever been completed earlier than,” Kulik says. “Due to each machine-learning fashions and heterogeneous computing that has accelerated first-principles modeling, we at the moment are in a position to begin asking and answering questions that we may by no means have addressed earlier than.”

Regardless of Kulik’s many awards and constant recognition for her analysis, the New Jersey native was not all the time destined to be a scientist. Her dad and mom weren’t notably keen on math and science and, though she was mathematically precocious and did arithmetic as a toddler and college-level lessons in center faculty, she pursued different pursuits into her teenagers, together with inventive writing, graphic design, artwork, and images.

Majoring in chemical engineering on the Cooper Union, Kulik says she wished to occupy her thoughts, do one thing helpful, and “make an okay dwelling.” Chemical engineering was one of many highest-paying professions for undergraduates, she says.

The very first thing she remembers listening to about graduate faculty was from a educating assistant in her undergraduate physics class, who defined that being in academia meant “not having an actual job till you’re at the very least 30” and dealing lengthy hours.

“I assumed that gave the impression of a horrible concept!” Kulik says.

Fortunately, a few of her classroom experiences on the Cooper union, in addition to encouragement from her quantum mechanics professor, Robert Topper, led her towards analysis.

“Whereas I wished to be helpful, I stored being drawn to those elementary questions of how realizing the place the atoms and electrons have been positioned defined the world round us,” she says. “In the end, I obtained my PhD in computational supplies science to grow to be a scientist who works with electrons day-after-day for that cause. Since what I do infrequently appears like a chore, I now have a higher appreciation for the truth that this path allowed me to ‘not have an actual job.’”

Kulik credit MIT professor of chemistry and biology Cathy Drennan, whom Kulik collaborated with throughout graduate faculty, with “serving to me see previous the short-term limitations that come up in academia” and “exhibiting me what a profession in science may seem like.” She additionally mentions Nicola Marzari, her PhD advisor, then an affiliate professor within the MIT’s Division of Supplies Science and Engineering, and her postdoc advisor at Stanford College, Todd Martinez, “who gave me a glimpse of what an unbiased profession would possibly seem like.”

Kulik works arduous to go on her ethics and her concepts about work-life steadiness to college students in her lab, and he or she teaches them to depend on one another, referring to the group as a “tight-knit neighborhood all with the identical targets.” Twice a month, she holds conferences at which she encourages college students to share how they’ve give you options when working by analysis issues. “We will every see and study from totally different problem-solving methods others within the group have tried and assist one another out alongside the way in which.”

She additionally encourages a lightweight environment. The lab’s internet web page says its members “embrace very #random (however in all probability pretty uncool) jokes in our Slack channels. We’re computational researchers in spite of everything!”

“We wish to preserve it lighthearted,” Kulik says.

Nonetheless, Kulik and her lab have achieved main breakthroughs, together with altering the method to computational chemistry to make the way in which multiscale simulations are arrange extra systematic, whereas exponentially accelerating the method of supplies discovery. Through the years, the lab has developed and honed an open-source code referred to as molSimplify, which researchers can use to construct and simulate new compounds. Mixed with machine-learning fashions, the automated methodology enabled by the software program has led to “structure-property maps” that designate why supplies behave as they do, in a extra complete method than was ever earlier than doable.

For her efforts, Kulik has received grants from the MIT Power Initiative, a Burroughs Wellcome Fund Profession Award on the Scientific Interface, the American Chemical Society OpenEye Excellent Junior School Award, an Workplace of Naval Analysis Younger Investigator Award, a DARPA Younger School Award and Director’s Fellowship, the AAAS Marion Milligan Mason Award, the Bodily Chemistry B Lectureship, and a CAREER award from the Nationwide Science Basis, amongst others. This 12 months, she was named a Sloan Analysis Fellow and was granted tenure.

When not arduous at work on her subsequent accomplishment, Kulik enjoys listening to music and taking walks round Cambridge and Boston, the place she lives within the Beacon Hill neighborhood along with her associate, who was a fellow graduate scholar at MIT.

Every year for the previous three to 4 years, Kulik has spent at the very least two weeks on a wintertime trip in a sunny local weather.

“I replicate on what I’ve been doing at work in addition to what my priorities could be each in life and in work within the upcoming 12 months,” she says. “This helps to tell any choices I make about the way to prioritize my time and efforts every year and helps me to ensure I’ve put every thing in perspective.”

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