Smart materials, smarter R&D: Materials informatics in 2025

Materials informatics is reshaping the landscape of materials research and development, bringing the full power of the data revolution to science and engineering. By leveraging AI, machine learning, and advanced analytics, materials informatics is accelerating discovery, streamlining development, and opening entirely new pathways for innovation. As adoption grows, a diverse set of strategies is taking shape, with leading companies already bringing AI-designed materials to market and redefining what's possible in R&D.

IDTechEx has been closely tracking the evolution of materials informatics from its earliest stages. The latest edition of their in-depth research, "Materials Informatics 2025-2035: Markets, Strategies, Players", offers critical insights and a comprehensive commercial outlook on this rapidly growing industry. Based on technical primary interviews with nearly 30 key players, the report provides a detailed exploration of the companies, business models, technologies, and strategic approaches shaping the field.

Revenue from materials informatics service providers is forecast to 2035, with a robust 9% CAGR anticipated. The report also examines the transformative impact of the ongoing AI boom and highlights numerous pioneering projects across materials science. In addition, it demystifies the underlying technologies driving this digital transformation in R&D, giving readers a clear view into the future of smart materials innovation.

Materials informatics
At its core, materials informatics leverages powerful data infrastructures and machine learning techniques to accelerate materials design, discovery, and processing optimization. By embedding data-driven methods throughout the entire R&D pipeline—from hypothesis generation to data acquisition, analysis, and knowledge extraction—materials informatics is transforming traditional workflows and enabling smarter, faster innovation.

Beyond predicting material properties, materials informatics enables inverse design: starting from a set of desired properties and working backward to engineer the ideal material. This shift drastically cuts down on the time-consuming trial-and-error processes that have historically dominated materials development, making discovery faster, cheaper, and more targeted than ever before.

However, materials informatics presents unique challenges compared to other AI-driven sectors like autonomous vehicles or social media. Datasets are often sparse, high-dimensional, biased, and noisy, demanding specialized domain expertise to unlock their full value. Successful approaches bridge the gap between materials scientists and data scientists, combining deep subject knowledge with advanced analytics. When properly integrated, materials informatics becomes an essential enabler—accelerating R&D while enhancing the impact of expert insights across the innovation pipeline.

What's the state of the industry in 2025?
In recent years, awareness of the requirement for digital transformation in R&D has led to acceleration in the adoption of materials informatics processes by materials industry players from startups to established giants. The necessity of data-driven methods is becoming established in the materials industry. Virtually every major materials player appears to have engaged with materials informatics in some way, whether through employing external services, taking part in consortia or developing programs in-house.

As the AI boom hit in 2023, interest in materials informatics only increased, with industry players telling IDTechEx during interviews for its report that, where adoption push had usually come from the bottom up within organizations in the past, drive was increasingly coming from executives eager to show the impact of AI in their business.

In 2024 and 2025 so far, some impressive new players have hit the scene. Berlin-based startup Dunia Innovations, which focuses on material discovery through physics-informed machine learning and lab automation, left stealth with US$11.5M in venture funding last October.

This March, Lila Sciences, a new venture from Cambridge, MA-based biotech venture capitalists Flagship Pioneering, announced US$200M in seed capital to build its "scientific superintelligence platform and fully autonomous labs for life, chemical and materials sciences". Notably, Dunia and Lila have both shown significant focus on heterogeneous catalysis for applications including green hydrogen production, highlighting the potential of materials informatics to impact sustainable development.

The materials informatics activities of big tech firms have become more prominent since 2023. Microsoft's Azure Quantum Elements, which uses AI screening and accelerated density functional theory simulations for material development, has seen more use-cases published across materials fields with companies like Johnson Matthew, AkzoNobel and Unilever.

Meta's Fundamental AI Research team also made a huge, 110 million data point dataset of inorganic materials openly available in 2024, saying it hoped to foster material discovery projects for applications such as sustainable fuels and AR devices. In the next five years, the biggest challengers to the established dedicated providers of materials informatics seem likely to be the growing materials focus of big tech and AI firms, as well as the in-house development of materials informatics platforms by materials firms themselves.

-- Sam Dale, Senior Technology Analyst, IDTechEx, USA.