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DeepMind’s GNoME AI Predicts 2.2M Structures and 700 New Materials

A-Lab in February of 2023 at Lawrence Berkeley National Laboratory in Berkeley, California.

Google DeepMind has introduced GNoME (Graphical Networks for Material Exploration), an AI tool designed to revolutionize the process of discovering new materials. Utilizing deep learning techniques, this innovative technology has predicted structures for an extensive 2.2 million materials, resulting in over 700 new substances being synthesized in laboratory settings. These materials hold promise in applications ranging from solar cells to computer chips, signifying a substantial leap in material science.

The concept underlying GNoME draws parallels to AlphaFold, another influential AI system by DeepMind that accurately predicts protein structures, advancing biological research. In the realm of materials discovery, GNoME functions as AlphaFold, significantly expanding the catalog of known stable materials to approximately 421,000, nearly tenfold its previous scope.

Traditionally, discovering materials involved combining elements across the periodic table, constrained by its inefficiency due to countless combinations and its tendency to confine discoveries within existing structures. To address these limitations, GNoME employs a dual-pronged deep-learning approach. One model generates a billion structures by modifying elements within existing materials, while another disregards established structures, focusing solely on predicting material stability based on chemical formulas. This fusion widens the horizon for material discovery.

GNoME’s predictive models assess the decomposition energy of structures, a critical factor indicating material stability. By filtering and selecting promising candidates, GNoME streamlines the evaluation process, incorporating discoveries into subsequent rounds of training to enhance prediction accuracy. Initially showing 5% precision, GNoME improved to an impressive stability prediction rate of over 80% for the first model and 33% for the second through iterative learning.


The real-world application of these newly discovered materials is pivotal. Berkeley Lab’s A-Lab, an autonomous laboratory, leverages GNoME’s discoveries and Materials Project data to conduct experiments, swiftly synthesizing materials and achieving a success rate of over 70%.

Remarkably, the discovery of these 2.2 million crystal structures, a monumental feat credited to GNoME, showcases the tremendous potential of artificial intelligence in unraveling unexplored territories within materials science. This groundbreaking achievement, detailed in a Nature publication, represents a significant leap in understanding and potentially harnessing materials for transformative applications across multiple industries.

In a strategic move aimed at fostering collaboration and furthering scientific progress, the researchers plan to disseminate 381,000 of the most promising structures to fellow scientists. This sharing initiative allows experts from various fields to explore and evaluate the viability of these materials, accelerating the pace of innovation by sidestepping years of conventional experimental work.

Ekin Dogus Cubuk, a co-author of the study, underscored the pivotal role of materials science in technological advancements, emphasizing the profound impact that superior materials could have on diverse technological innovations.

The Materials Project can visualize the atomic structure of materials. This compound (Ba₆Nb₇O₂₁) is one of the new materials generated by GNoME. It contains barium (blue), niobium (white), and oxygen (green). VIDEO: MATERIALS PROJECT/BERKELEY LAB

The research endeavors were directed not only at expanding the inventory of known crystals but also at tapping into their potential applications. Leveraging machine learning methodologies, the DeepMind team’s generation of candidate structures, equivalent to almost 800 years of previously accumulated experimental knowledge, opens doors to developing versatile materials and advancing the burgeoning field of neuromorphic computing, mirroring human brain functions using specialized chips.

The collaborative efforts between researchers from the University of California, Berkeley, and Lawrence Berkeley National Laboratory further validated the potential of these discoveries. Their successful utilization of GNoME’s findings in the A-Lab, an autonomous laboratory, led to the creation of 41 novel compounds out of a targeted list of 58, with an impressive success rate exceeding 70%.

Gerbrand Ceder, a co-author and professor at the University of California, expressed surprise at the high success rate and anticipated further enhancements. He attributed this achievement to the harmonious integration of AI techniques with existing knowledge sources, such as a comprehensive dataset of past synthesis reactions, which played an instrumental role in achieving these remarkable results.

Experts in the field, including Bilge Yildiz from the Massachusetts Institute of Technology (MIT), lauded the techniques outlined in the Nature publications. They acknowledged the potential of these groundbreaking discoveries in addressing critical global challenges associated with clean energy and environmental sustainability.

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Expert in the AI field. He is the founder of aidigitalx. He loves AI.