Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

Toward Reliable Ad-hoc Scientific Information Extraction: A Case Study on Two Materials Datasets

We explore the ability of GPT-4 to perform ad-hoc schema based information extraction from scientific literature. We assess specifically whether it can, with a basic prompting approach, replicate two existing material science datasets, given the manuscripts from which they were originally manually extracted. We employ materials scientists to perform a detailed manual error analysis to assess where the model struggles to faithfully extract the desired information, and draw on their insights to suggest research directions to address this broadly important task.

Q-RBSA: High-Resolution 3D EBSD Map Generation Using An Efficient Quaternion Transformer Network

Gathering 3D material microstructural information is time-consuming, expensive, and energy-intensive. Acquisition of 3D data has been accelerated by developments in serial sectioning instrument capabilities; however, for crystallographic information, the electron backscatter diffraction (EBSD) imaging modality remains rate limiting. We propose a physics-based efficient deep learning framework to reduce the time and cost of collecting 3D EBSD maps. Our framework uses a quaternion residual block self-attention network (QRBSA) to generate high-resolution 3D EBSD maps from sparsely sectioned EBSD maps. In QRBSA, quaternion-valued convolution effectively learns local relations in orientation space, while self-attention in the quaternion domain captures long-range correlations. We apply our framework to 3D data collected from commercially relevant titanium alloys, showing both qualitatively and quantitatively that our method can predict missing samples (EBSD information between sparsely sectioned mapping points) as compared to high-resolution ground truth 3D EBSD maps.

3DMaterialGAN: Learning 3D Shape Representation from Latent Space for Materials Science Applications

In the field of computer vision, unsupervised learning for 2D object generation has advanced rapidly in the past few years. However, 3D object generation has not garnered the same attention or success as its predecessor. To facilitate novel progress at the intersection of computer vision and materials science, we propose a 3DMaterialGAN network that is capable of recognizing and synthesizing individual grains whose morphology conforms to a given 3D polycrystalline material microstructure. This Generative Adversarial Network (GAN) architecture yields complex 3D objects from probabilistic latent space vectors with no additional information from 2D rendered images. We show that this method performs comparably or better than state-of-the-art on benchmark annotated 3D datasets, while also being able to distinguish and generate objects that are not easily annotated, such as grain morphologies. The value of our algorithm is demonstrated with analysis on experimental real-world data, namely generating 3D grain structures found in a commercially relevant wrought titanium alloy, which were validated through statistical shape comparison. This framework lays the foundation for the recognition and synthesis of polycrystalline material microstructures, which are used in additive manufacturing, aerospace, and structural design applications.