Rafael Gómez-Bombarelli, an Associate Professor at MIT, has been harnessing artificial intelligence for over a decade to pioneer new possibilities in materials science. As AI technologies have advanced, so too has Gómez-Bombarelli’s vision. Now, he sees us standing on the threshold of a scientific revolution fueled by AI.
“We’re at a second inflection point,” explains Gómez-Bombarelli. Comics1/The first arrived roughly around 2015, a time when representation learning, generative AI, and high-throughput data began to reshape many scientific fields. Recognizing the potential of these tools, he started incorporating them into his lab at MIT. Fast forward to today, and we’re wading into new waters — where language models and multimodal systems may merge to form a general scientific intelligence.”
Gómez-Bombarelli’s lab incorporates physics-based simulations with machine learning and generative AI to identify new materials capable of revolutionizing industries. Whether it’s a more efficient battery, innovative catalysts, plastic alternatives, or OLEDs, his work has had a tangible impact. In addition, he co-founded several startups and currently spearheads Lila Sciences, a company committed to developing a scientific superintelligence platform for research in life sciences, chemistry, and materials.
Growing up in Spain, Gómez-Bombarelli nurtured a passion for physical sciences from an early age. After earning laurels in a national Chemistry Olympics competition in 2001, he pursued a chemistry degree at the University of Salamanca. He also completed his PhD there, studying DNA-damaging chemicals. But during his PhD journey, “a fascination with simulations and computer science” took hold of him, and he found programming was “a natural way to structure thought”, not bound by physical limitations.
His postdoctoral path led him to explore quantum effects in biology in Scotland, followed by a stint at Harvard University. In Harvard’s lab, led by Alán Aspuru-Guzik, he became one of the pioneers of applying generative AI to chemistry, using neural networks to understand molecules as early as 2015.
Gómez-Bombarelli’s ground-breaking research led to the genesis of a startup meant for general-purpose materials computation, specializing later in OLED production. Despite initial reluctance for academia, Aspuru-Guzik’s firm persuasion encouraged him to apply for a faculty position at MIT. He joined the esteemed institution in 2018, where the opportunities for exploration far outstripped his experiences as a postdoc and industry professional.
His lab at MIT is entirely computational, a setup that allows accelerated experimentation and collaboration. By integrating deep learning with physics-based modeling, they’ve created a symbiosis where simulations enhance AI algorithms and vice versa, leading to breakthroughs in materials design and development.
His work goes beyond scientific curiosity; he emphasizes that all inventions should be functional, scalable, and commercially viable. He is also part of MIT’s Industrial Liaison Program, collaborating with industry partners to ensure their discoveries align with real-world needs. As AI becomes increasingly important in scientific research, he predicts an exciting future where AI moves beyond supporting tasks to reinventing the way science operates.
At MIT, Gómez-Bombarelli was struck by the collaborative spirit among researchers. Ensuring a similar culture in his own lab, he now guides a diverse team of about 25 graduate students and postdocs. Rafael Gómez-Bombarelli, with a career that straddles academia, entrepreneurship, and pioneering research, is forging a future where the AI not just assists, but revolutionises the way science is conducted.
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