Toyota Research Institute to Launch Challenge to Accelerate Research in New Advanced Materials

Toyota Research Institute
Toyota Research Institute
4 min readApr 9, 2024

By Amalie Trewartha and Steven Torrisi

Design and discovery of new materials begins from the atoms up — identifying which elements to use and how they should be arranged.

While computational techniques are now advanced enough to use atomic-level simulation to predict millions of candidate materials that may have interesting properties, a fundamental gap remains: we need tools to reliably predict if and how a candidate material can be made in a lab.

Finding new and viable materials to power clean energy technologies can be likened to climbing a mountain cloaked behind clouds — the peak may be visible, but we don’t know the route to get there or whether one exists at all.

Computational tools like CAMD, developed at TRI, which identified and made publicly available tens of thousands of new materials, can provide a glimpse of the peak. Recently, work by Google Deepmind and Microsoft Research has expanded on this to demonstrate that millions of potential new materials can be predicted computationally. However, having a guess of where the peaks are doesn’t take us all the way up the mountain — we currently lack the maps that enable us to determine how and which routes are most likely to succeed.

This is a significant bottleneck in the process of developing new clean-energy materials. Many promising new materials have fallen by the wayside because they either can’t be made in a lab or the process of making them is so complex that they’re not viable for mass production. Even for the materials that are validated as synthesizable — of which we found over 30,000 — the process can take years for even one to be synthesized. A recent experimental synthesis campaign that attempted to create 12 of these only resulted in one previously unknown phase being discovered (see image above). With the increasing ease of predicting potential new materials, the gap between our reach and our grasp matters now more than ever. Since the number of candidate materials now vastly exceeds our capacity to try to make them in the lab, we need to know which of those materials is most likely to make it to commercial viability.

Sample structures for the Ca-Ru-O chemical system, which was a target for experimental realization in a synthesis campaign.

A new initiative within TRI’s materials discovery team aims to develop tools to predict synthesis reaction pathways and how to make a new material step by step. TRI has previously provided rough maps to the community in the form of inorganic solid-state reaction routes via the PIRO tool and has studied the question of materials cartography.

Today, we’re taking these aspirations to the next level by launching a multiyear, multimillion-dollar initiative. We call it the Synthesis Advanced Research Challenge (SARC). This challenge is designed to leverage recent breakthroughs in hardware and software, in physics-based and data-driven approaches, and to direct the community to work on this timely and crucial problem.

In the first phase, TRI will work directly with four different academic groups to develop new synthesis theories. We’ll aim to take some of the same advances in AI and computation that have let us glimpse new peaks and turn them into the task of planning how to summit them. We’ll be developing methods that go beyond just telling us which new materials might exist and instead how to make them. In the future, we’ll take the new techniques developed through the SARC’s first phase and work with experimental groups to validate and further develop them.

With this challenge, we’ll push the materials discovery process to new heights to accelerate the entire process of discovering new materials — from conception on a computer to creating them in a lab. We hope to inspire the materials science community to join us in tackling the next big challenges in materials discovery!

The submission deadline is June 1, 2024. Visit our website for full details.

Left: A particular compound on the periodic table with an associated crystal structure. Even knowing which elements will be included in the target material and the desired phase is not enough to determine which synthesis pathway to try. Right: A target phase associated with the compound. The process of characterizing synthesized samples is often time-consuming, making it difficult to attempt many compounds.
This challenge is compounded by the fact that there is an intractably large space of candidate materials. Being able to narrow down our attempts would be extremely beneficial for reducing the risk associated with individual synthesis campaigns.

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Toyota Research Institute
Toyota Research Institute

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