Rocío Mercado, Assistant Professor at the Department of Computer Science and Engineering, receives 1.5 million euro for the project "POLYGEN: New Paradigms for Deep Generative Modeling of Polymers".
Bringing generative AI into materials research
Polymers are everywhere - from the plastics in packaging and medical devices to the advanced materials used in electronics. They are long chains of repeating molecular building blocks, and their versatility makes them central to modern life. Yet this very complexity - with different structures, sensitivities, and combinations - has made polymers difficult to design using traditional trial-and-error methods.
With her ERC Starting Grant, Rocío Mercado and her team will bring the power of generative AI into this field. Generative AI refers to artificial intelligence systems that can create new content - such as images, text, or molecular structures - based on patterns learned from large amounts of data. Instead of only analyzing what already exists, these models can suggest new and original possibilities.
“Receiving the ERC Starting Grant is both a recognition of my team’s early contributions to AI for molecular engineering and an opportunity to push into a new frontier: generative AI for polymers,” says Rocío Mercado. “On a personal level, this award gives me the chance to grow an even stronger interdisciplinary group and pursue a vision I’ve long been passionate about.”
Rocío Mercados project aims to develop AI tools that can propose new materials tailored to specific needs. Instead of laboriously testing one polymer after another, researchers could use AI to scan through enormous numbers of possible molecular combinations and identify the most promising candidates far more efficiently.
“The methods we will develop are not tied to a single application,” explains Rocío Mercado. “They could help pharmaceutical scientists design more effective drug formulations, enable engineers to discover new electrolytes for batteries, or assist semiconductor manufacturers in finding environmentally friendly alternatives to toxic materials.”
Ultimately, Rocío Marcado sees this research as a step towards tackling some of society’s greatest challenges. “Polymers dominate modern life and are central to many industries. Improving the way we design them is crucial for creating sustainable packaging, better energy storage materials, and safer chemicals,” she says. “By combining computer science with materials science, we hope to accelerate discoveries that will support a more sustainable future.”
Text: Jenny Holmstrand and Cecilia Kertes, Communication Officers at Chalmers
