Scientists Join Forces to Guide Early-Stage Innovation Toward Sustainability
Europe Awards the International Team an ERC Synergy Grant Worth $11.2 Million
Heidi Opdyke
- Associate Dean of Marketing and Communications, MCS
- Email opdyke@andrew.cmu.edu
- Phone 412-268-9982
Synthetic chemicals have fueled modern life, from food and cosmetics to medicines and textiles. But they also can pose serious risks to our health and the environment. Using computational chemistry and artificial intelligence, an international team of scientists is exploring how to redirect technological choices at the research and development stage 鈥� before harmful substances are created.聽
The team, including 麻豆村鈥檚 Olexandr Isayev, received a , one of Europe鈥檚 most prestigious and competitive research awards, to support their work. The grant totals $11.2 million, with $3 million going to Carnegie Mellon.聽
Along with Isayev, the project鈥檚 lead investigators are: Elisa Giuliani, professor of management and vice-rector for sustainability at the University of Pisa, one of Europe鈥檚 leading experts in innovation and sustainability studies; Arianna Martinelli, economist at Sant鈥橝nna School of Advanced Studies, specializing in patent analysis, innovation trajectories, and technological change; and Stefan Wagner, professor at the University of Vienna and leading scholar on the economics of patents and technological progress in the chemical and pharmaceutical sectors.聽
鈥淭his project shows how teamwork can drive progress in understanding the risks of chemical innovations 鈥� past, present and future,鈥� said Isayev, the Carl and Amy Jones Professor in Interdisciplinary Science at Carnegie Mellon.聽
According to the World Health Organization, in 2019 exposure to hazardous chemicals caused about 2 million deaths and 53 million years of healthy life lost worldwide. In the European Union alone, which in 2017 produced over 280 million tons of industrial chemicals 鈥� 75% of them harmful to human health 鈥� the challenge remains acute. While EU regulations have reduced the use of such substances domestically, studies indicate that toxic chemicals from countries with less stringent standards remain widespread, underscoring the global nature of the problem and its massive economic and health costs. Once hazardous chemicals enter circulation, removing them can take decades of regulation and impose enormous costs on society.聽
The interdisciplinary team of scientists hope that their ERC-funded project, dubbed SUSTECH (Accelerating SUStainable TECHnological trajectories with computational chemistry and machine learning), will redirect technological choices at the research and development stage. By leveraging advanced computational chemistry and artificial intelligence, the project鈥檚 researchers will analyze and predict the risk, toxicity, bioaccumulation, and environmental and health impacts of new molecules and materials before they reach mass production.聽
鈥淥ur computational chemistry tools and machine learning models will enable the design of safer and more sustainable chemicals, and it will optimize novel molecules for specific properties like lower toxicity,鈥� Isayev said.聽
Isayev is an expert at using machine learning and neural networks to develop technology that has rapidly accelerated the pace at which new molecules are being discovered through a combination of artificial intelligence, informatics and high-throughput quantum chemistry. For SUSTECH, he will leverage these techniques to predict and evaluate the properties of molecular structures that are the foundational building blocks of new chemicals.聽
The project combines these computational analyses with patent studies, tracing the history of inventions and their inventors to understand why certain harmful technologies succeeded while safer alternatives did not. The result will be an open knowledge base and a set of predictive tools to guide public policy and industrial strategy toward a 鈥渢oxic-free鈥� future.聽
In practice, SUSTECH will build a global database that, for the first time, links patent information with predictive models of environmental and health risks. Using quantum mechanics鈥揵ased computational chemistry, the team will simulate molecular hazards and identify the economic, scientific, and regulatory factors that foster or hinder sustainable innovation. All results will feed into an open-access digital platform designed to offer concrete tools to scientists, policymakers, institutions, and businesses involved in designing or regulating innovation.聽
The ERC Synergy Grants are awarded by the European Research Council (ERC) to small teams of principal investigators proposing highly innovative and ambitious research projects. Their purpose is to foster frontier science through close and synergistic collaboration among scientists with complementary skills 鈥� capable of addressing complex challenges that none could tackle alone.
