New AI Tool Accelerates Discovery Of New Materials

The new AI tool has already led to the discovery of 4 new materials.

Researchers at University of Liverpool, have created a collaborative AI tool that reduces the time & energy required to discover truly new materials.

Reported in journal Nature Communications, new tool has already led to the discovery of 4 new materials, including a new family of solid-state materials that conduct lithium. Such solid electrolytes will be key to the development of solid-state batteries offering longer range & increased safety for electric vehicles. Further, promising materials are in development.

The tool brings together AI with human knowledge to prioritize those parts of unexplored chemical space, where new functional materials are most-likely to be found.

Discovering new functional materials is high risk, complex and sometimes, long journey as there’s an infinite space of possible materials accessible by combining all of the elements in the periodic table and it’s not known where new materials exist.

The new AI tool was developed by a team of researchers from University of Liverpool’s Department of Chemistry & Materials Innovation Factory, led by Professor Matt Rosseinsky, to address this challenge.

The AI tool examines the relationships between known materials at a scale unachievable by humans. These relationships are used to identify & numerically rank combinations of elements that are likely to make new materials. The rankings are used by scientists to guide exploration of the massive unknown chemical space in a targeted way, making experimental investigation much more efficient. Those scientists make the final decisions, informed by various perspective offered by the AI.

Lead author of paper, Professor Matt Rosseinsky said: “To date, a common & powerful approach has been to design new materials by close analogy with existing ones, but this often leads to materials that are similar-to ones we have already have.

“We therefore need new tools that reduce the time & energy required to get truly new materials, like the one developed here that combine AI & human intelligence to urge the simplest of both.”

“This collaborative approach combines the power of computers to look at the relationships between several hundred thousand known materials, a scale unattainable for humans & the expert knowledge and critical thinking of human researchers that results in creative advances.”

“This tool is an example of one of the many collaborative AI approaches likely to benefit scientists in the future.”

Society’s capacity to solve global challenges, like energy & sustainability, is constrained by our capability to design & make materials with targeted functions, like better solar absorbers making better solar panels or superior battery materials making longer-range electric cars or replacing existing materials by using less toxic or scarce elements.

These new materials create societal benefit by driving new technologies to tackle global challenges and they also reveal new scientific phenomena & understanding. All modern portable electronics are enabled by the materials in lithium-ion batteries, which were developed in 1980s, which emphasizes how only one materials class can transform how we live: defining accelerated routes to new materials will open currently un-imaginable technological possibilities for our future.