The chemical sciences have made strides in the discovery of
novel and useful materials over the past decades. For example, in the area of
polymers, the recent development of thermoplastics has had an influence on
applications ranging from new paints to clothing fibers. But while the
discovery of new materials is the driving force in the expansion and
improvement of industrial products, the vastness of chemical space likely
exceeds the ability of human experts to explore even a fraction of it.
“The development of new materials follows a number of
different pathways, depending on both the nature of the problem being pursued
and the means of investigation. Breakthroughs in the discovery of new materials
span from pure chance, to trial-and-error approaches, to design by analogy to
existing systems,” Seiji Takeda, technical lead of material discovery at IBM,
wrote in a blog post.
“While these methodologies have taken us far, the challenges
and requirements for new materials are more complex — so too are the demands
and issues for which new materials are needed. As we face global problems such
as pandemics and climate change, the necessity and urgency to design and
develop new medicines and materials at a faster pace and on a molecular scale
through to the macroscopic level of a final product is becoming increasingly
important.”
Beyond IBM, startups like Kebotix are developing AI tools
that automate lab experiments to uncover materials faster than with manual
techniques. Meanwhile, Facebook and Carnegie Mellon have partnered on a project
to discover better ways to store renewable energy, in part by tapping AI to
accelerate the search for electrocatalysts, or catalysts that participate in
electrochemical reactions.
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