Materials science in the era of large language models: a perspective

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code generation to heuristic finding for combinatorial problems. In this paper we offer a perspective on their applicability to materials science research, arguing their ability to handle ambiguous requirements across a range of tasks and disciplines mean they could be a powerful tool to aid researchers. We qualitatively examine basic LLM theory, connecting it to relevant properties and techniques in the literature before providing two case studies that demonstrate their use in task automation and knowledge extraction at-scale. At their current stage of development, we argue LLMs should be viewed less as oracles of novel insight, and more as tireless workers that can accelerate and unify exploration across domains. It is our hope that this paper can familiarise material science researchers with the concepts needed to leverage these tools in their own research.

SAMBA: A Trainable Segmentation Web-App with Smart Labelling

Segmentation is the assigning of a semantic class to every pixel in an image and is a prerequisite for various statistical analysis tasks in materials science, like phase quantification, physics simulations or morphological characterization. The wide range of length scales, imaging techniques and materials studied in materials science means any segmentation algorithm must generalise to unseen data and support abstract, user-defined semantic classes. Trainable segmentation is a popular interactive segmentation paradigm where a classifier is trained to map from image features to user drawn labels. SAMBA is a trainable segmentation tool that uses Meta's Segment Anything Model (SAM) for fast, high-quality label suggestions and a random forest classifier for robust, generalizable segmentations. It is accessible in the browser (https://www.sambasegment.com/) without the need to download any external dependencies. The segmentation backend is run in the cloud, so does not require the user to have powerful hardware.

HRTF upsampling with a generative adversarial network using a gnomonic equiangular projection

An individualised head-related transfer function (HRTF) is essential for creating realistic virtual reality (VR) and augmented reality (AR) environments. However, acoustically measuring high-quality HRTFs requires expensive equipment and an acoustic lab setting. To overcome these limitations and to make this measurement more efficient HRTF upsampling has been exploited in the past where a high-resolution HRTF is created from a low-resolution one. This paper demonstrates how generative adversarial networks (GANs) can be applied to HRTF upsampling. We propose a novel approach that transforms the HRTF data for convenient use with a convolutional super-resolution generative adversarial network (SRGAN). This new approach is benchmarked against two baselines: barycentric upsampling and a HRTF selection approach. Experimental results show that the proposed method outperforms both baselines in terms of log-spectral distortion (LSD) and localisation performance using perceptual models when the input HRTF is sparse.

Two approaches to inpainting microstructure with deep convolutional generative adversarial networks

Imaging is critical to the characterisation of materials. However, even with careful sample preparation and microscope calibration, imaging techniques are often prone to defects and unwanted artefacts. This is particularly problematic for applications where the micrograph is to be used for simulation or feature analysis, as defects are likely to lead to inaccurate results. Microstructural inpainting is a method to alleviate this problem by replacing occluded regions with synthetic microstructure with matching boundaries. In this paper we introduce two methods that use generative adversarial networks to generate contiguous inpainted regions of arbitrary shape and size by learning the microstructural distribution from the unoccluded data. We find that one benefits from high speed and simplicity, whilst the other gives smoother boundaries at the inpainting border. We also outline the development of a graphical user interface that allows users to utilise these machine learning methods in a 'no-code' environment.

Super-resolution of multiphase materials by combining complementary 2D and 3D image data using generative adversarial networks

Modelling the impact of a material's mesostructure on device level performance typically requires access to 3D image data containing all the relevant information to define the geometry of the simulation domain. This image data must include sufficient contrast between phases to distinguish each material, be of high enough resolution to capture the key details, but also have a large enough field-of-view to be representative of the material in general. It is rarely possible to obtain data with all of these properties from a single imaging technique. In this paper, we present a method for combining information from pairs of distinct but complementary imaging techniques in order to accurately reconstruct the desired multi-phase, high resolution, representative, 3D images. Specifically, we use deep convolutional generative adversarial networks to implement super-resolution, style transfer and dimensionality expansion. To demonstrate the widespread applicability of this tool, two pairs of datasets are used to validate the quality of the volumes generated by fusing the information from paired imaging techniques. Three key mesostructural metrics are calculated in each case to show the accuracy of this method. Having confidence in the accuracy of our method, we then demonstrate its power by applying to a real data pair from a lithium ion battery electrode, where the required 3D high resolution image data is not available anywhere in the literature. We believe this approach is superior to previously reported statistical material reconstruction methods both in terms of its fidelity and ease of use. Furthermore, much of the data required to train this algorithm already exists in the literature, waiting to be combined. As such, our open-access code could precipitate a step change by generating the hard to obtain high quality image volumes necessary to simulate behaviour at the mesoscale.

Generating 3D structures from a 2D slice with GAN-based dimensionality expansion

Generative adversarial networks (GANs) can be trained to generate 3D image data, which is useful for design optimisation. However, this conventionally requires 3D training data, which is challenging to obtain. 2D imaging techniques tend to be faster, higher resolution, better at phase identification and more widely available. Here, we introduce a generative adversarial network architecture, SliceGAN, which is able to synthesise high fidelity 3D datasets using a single representative 2D image. This is especially relevant for the task of material microstructure generation, as a cross-sectional micrograph can contain sufficient information to statistically reconstruct 3D samples. Our architecture implements the concept of uniform information density, which both ensures that generated volumes are equally high quality at all points in space, and that arbitrarily large volumes can be generated. SliceGAN has been successfully trained on a diverse set of materials, demonstrating the widespread applicability of this tool. The quality of generated micrographs is shown through a statistical comparison of synthetic and real datasets of a battery electrode in terms of key microstructural metrics. Finally, we find that the generation time for a $10^8$ voxel volume is on the order of a few seconds, yielding a path for future studies into high-throughput microstructural optimisation.

Stochastic reconstruction of periodic, three-dimensional multi-phase electrode microstructures using generative adversarial networks

The generation of multiphase porous electrode microstructures is a critical step in the optimisation of electrochemical energy storage devices. This work implements a deep convolutional generative adversarial network (DC-GAN) for generating realistic n-phase microstructural data. The same network architecture is successfully applied to two very different three-phase microstructures: A lithium-ion battery cathode and a solid oxide fuel cell anode. A comparison between the real and synthetic data is performed in terms of the morphological properties (volume fraction, specific surface area, triple-phase boundary) and transport properties (relative diffusivity), as well as the two-point correlation function. The results show excellent agreement between for datasets and they are also visually indistinguishable. By modifying the input to the generator, we show that it is possible to generate microstructure with periodic boundaries in all three directions. This has the potential to significantly reduce the simulated volume required to be considered representative and therefore massively reduce the computational cost of the electrochemical simulations necessary to predict the performance of a particular microstructure during optimisation.