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. 2023 Dec;624(7990):80-85.
doi: 10.1038/s41586-023-06735-9. Epub 2023 Nov 29.

Scaling deep learning for materials discovery

Affiliations

Scaling deep learning for materials discovery

Amil Merchant et al. Nature. 2023 Dec.

Abstract

Novel functional materials enable fundamental breakthroughs across technological applications from clean energy to information processing1-11. From microchips to batteries and photovoltaics, discovery of inorganic crystals has been bottlenecked by expensive trial-and-error approaches. Concurrently, deep-learning models for language, vision and biology have showcased emergent predictive capabilities with increasing data and computation12-14. Here we show that graph networks trained at scale can reach unprecedented levels of generalization, improving the efficiency of materials discovery by an order of magnitude. Building on 48,000 stable crystals identified in continuing studies15-17, improved efficiency enables the discovery of 2.2 million structures below the current convex hull, many of which escaped previous human chemical intuition. Our work represents an order-of-magnitude expansion in stable materials known to humanity. Stable discoveries that are on the final convex hull will be made available to screen for technological applications, as we demonstrate for layered materials and solid-electrolyte candidates. Of the stable structures, 736 have already been independently experimentally realized. The scale and diversity of hundreds of millions of first-principles calculations also unlock modelling capabilities for downstream applications, leading in particular to highly accurate and robust learned interatomic potentials that can be used in condensed-phase molecular-dynamics simulations and high-fidelity zero-shot prediction of ionic conductivity.

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Conflict of interest statement

Google LLC owns intellectual property rights related to this work, including, potentially, patent rights.

Figures

Fig. 1
Fig. 1. GNoME enables efficient discovery.
a, A summary of the GNoME-based discovery shows how model-based filtration and DFT serve as a data flywheel to improve predictions. b, Exploration enabled by GNoME has led to 381,000 new stable materials, almost an order of magnitude larger than previous work. c, 736 structures have been independently experimentally verified, with six examples shown. d, Improvements from graph network predictions enable efficient discovery in combinatorial regions of materials, for example, with six unique elements, even though the training set stopped at four unique elements. e, GNoME showcases emergent generalization when tested on out-of-domain inputs from random structure search, indicating progress towards a universal energy model.
Fig. 2
Fig. 2. Summaries of discovered stable crystals.
a, GNoME enables efficient discovery in the combinatorial spaces of 4+ unique elements that can be difficult for human experts. b, Phase-separation energies (energy to the convex hull) for discovered quaternaries showcase similar patterns but larger absolute numbers than previous catalogues. c, Discovered stable crystals correspond to 45,500 novel prototypes as measured by XtalFinder (ref. ). d, Validation by r2SCAN shows that 84% of discovered binary and ternary crystals retain negative phase separations with more accurate functionals.
Fig. 3
Fig. 3. Scaling learned interatomic potentials.
a, Classification of whether a material is a superionic conductor as predicted by GNoME-driven simulations in comparison with AIMD, tested on 623 unseen compositions. The classification error improves as a power law with training set size. b, Zero-shot force error as a function of training set size for the unseen material K24Li16P24Sn8. c, Robustness under distribution shift, showing the MAE in forces on the example material Ba8Li16Se32Si8. A GNoME-pretrained and a randomly initialized potential are trained on data of various sizes sampled at T = 400 K and evaluated on data sampled at T = 1,000 K. The zero-shot GNoME potential outperforms state-of-the-art models trained from scratch on hundreds of structures. d, Comparison of zero-shot force errors of three different pretrained, general-purpose potentials for bulk systems on the test set of ref. . Note that the composition Ni is not present in the GNoME pretraining data. RMSE, root-mean-square error.

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