Materials AI is drawing venture-scale capital again, this time with a sharper industrial test attached. CuspAI is raising $400 million at a $2.6 billion valuation, nearly five times its $520 million valuation from last September, according to Financial Times reporting.

The round includes Bezos Expeditions and Kleiner Perkins, with term sheets signed but the deal not yet closed. That detail matters because the pitch is larger than another model demo. CuspAI is trying to compress the search for useful materials in industries where better compounds can affect chipmaking, aerospace, cars, water treatment, and the cost of physical production.

The company’s approach is inverse design: start with a target property, then use generative AI and simulation to search for molecular structures that might meet it. FT reports that CuspAI works with customers including ASML, Meta, and Hyundai. In one project with Kemira, the company tested 300 trillion molecular structures to find 20 promising candidates for removing PFAS pollutants from water.

That number is the reason the story belongs in science and not only venture capital. AI-for-science companies are now being judged on whether they can turn enormous digital search spaces into candidates that survive real-world validation. CuspAI’s advisers include Geoffrey Hinton, Yann LeCun, and former BP chief Lord John Browne, a mix that signals both technical credibility and industrial ambition.

The open question is what happens after the search phase. Screening trillions of structures is useful only if the finalists can be synthesized, tested, manufactured, and sold into demanding supply chains. The financing gives CuspAI room to prove that its models can move from simulation advantage to materials that customers can actually deploy.

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CuspAI’s $400M raise puts materials discovery back in focus