Sam Dale | Senior Technology Analyst | IDTechEx | mail me |
Materials informatics is reshaping the landscape of materials Research and Development (R&D). It brings the full power of the data revolution to science and engineering.
By leveraging Artificial Intelligence (AI), machine learning and advanced analytics, informatics accelerates discovery, streamlines development and opens entirely new pathways for innovation.
As adoption grows, a diverse set of strategies is taking shape. Leading companies are already bringing AI-designed materials to market and redefining what is possible in R&D.
The evolution of materials informatics from its earliest stages
We have been closely tracking the evolution of materials informatics from its earliest stages. Our latest edition of in-depth research, “Materials Informatics 2025-2035: Markets, Strategies, Players“, offers critical insights and a comprehensive commercial outlook on this rapidly growing industry.
The report is based on technical primary interviews with nearly 30 key players. It 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. A robust 9.0% CAGR is anticipated. The report also examines the transformative impact of the ongoing AI boom. It highlights numerous pioneering projects across materials science. Additionally, it demystifies the underlying technologies driving this digital transformation in R&D. This gives readers a clear view into the future of smart materials innovation.
But, what is materials informatics?
At its core, materials informatics leverages powerful data infrastructures and machine learning techniques. These tools accelerate materials design, discovery and processing optimisation.
By embedding data-driven methods throughout the entire R&D pipeline, from hypothesis generation to data acquisition, analysis and knowledge extraction, informatics transforms traditional workflows. It enables smarter, faster innovation.
Beyond predicting material properties, informatics enables inverse design. This approach starts from a set of desired properties and works 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. As a result, discovery becomes faster, cheaper and more targeted than ever before. However, materials informatics presents unique challenges compared to other AI-driven sectors such as autonomous vehicles or social media.
Datasets are often sparse, high-dimensional, biased and noisy. These challenges demand specialized domain expertise to unlock their full value. Successful approaches bridge the gap between materials scientists and data scientists. They combine deep subject knowledge with advanced analytics. When properly integrated, materials informatics becomes an essential enabler. It accelerates R&D and enhances the impact of expert insights across the innovation pipeline.
Classes of players in materials informatics
Source: IDTechEx
What’s the state of the industry in 2025?
In recent years, awareness of the need for digital transformation in R&D has grown. This awareness has led to acceleration in the adoption of materials informatics processes by industry players, from startups to established giants.
The necessity of data-driven methods is becoming a fixture in the materials industry. Virtually every major materials player has engaged with informatics. They do so by employing external services, participating in consortia or developing programs in-house.
As the AI boom hit in 2023, interest in informatics increased significantly. During interviews for its report, we learned that the adoption push had usually come from the bottom up within organisations. However, now the drive increasingly comes from executives eager to show the impact of AI in their business.
The materials informatics activities of big tech firms
In 2024 and early 2025, some impressive new players entered the scene. Berlin-based startup Dunia Innovations focuses on material discovery through physics-informed machine learning and lab automation. The company exited stealth mode with US$11.5 million in venture funding last October.
In March, Lila Sciences, a new venture from biotech venture capitalists Flagship Pioneering, announced US$200 million in seed capital. Their goal is to build a “scientific superintelligence platform and fully autonomous labs for life, chemical and materials sciences”.
Notably, Dunia and Lila both focus significantly on heterogeneous catalysis for applications like green hydrogen production. This highlights the potential of informatics to impact sustainable development.
Since 2023, the materials informatics activities of big tech firms have become more prominent. Microsoft’s Azure Quantum Elements uses AI screening and accelerated density functional theory simulations for material development. It has seen more use-cases published across materials fields.
Companies like Johnson Matthey, AkzoNobel and Unilever are now involved. Meanwhile, Meta’s Fundamental AI Research team released a massive dataset of 110 million data points on inorganic materials in 2024. The company hopes to foster material discovery projects for applications such as sustainable fuels and AR devices.
In the next five years, major challengers to established materials informatics providers will likely emerge. These include big tech and AI firms expanding into materials, and materials firms developing in-house platforms.
Key questions answered
Our updated report, “Materials Informatics 2025-2035: Markets, Strategies, Players,” is based on first-hand interviews with major industry players.
The report answers critical questions, such as:
- What are the strategic approaches to materials informatics and how do they compare?
- How do practitioners address the problem of sparse experimental datasets?
- Where and how is materials informatics applied across various fields of materials science?
- Which companies are involved, and how do they compare?
- Which algorithmic approaches are appropriate for different problems in materials informatics?
- What major developments occurred in the past year?
- How has the AI boom impacted the informatics industry?
- What should be expected for future adoption?
- How will materials informatics and self-driving labs synergise to shape the future of R&D?
The report includes market forecasts, player profiles, investments, roadmaps and comprehensive company lists. This makes it essential reading for anyone wanting to stay ahead in this rapidly evolving field.
