Anthony D. Rollett

Amit K Verma, Zhisong Zhang, Junwon Seo et al.

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery, although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction. In this study, we introduce a novel annotation schema designed to extract generic process-structure-properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT, a domain-specific BERT variant, and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

Sireesh Gururaja, Yueheng Zhang, Guannan Tang et al. · cmu

Recent years in NLP have seen the continued development of domain-specific information extraction tools for scientific documents, alongside the release of increasingly multimodal pretrained transformer models. While the opportunity for scientists outside of NLP to evaluate and apply such systems to their own domains has never been clearer, these models are difficult to compare: they accept different input formats, are often black-box and give little insight into processing failures, and rarely handle PDF documents, the most common format of scientific publication. In this work, we present Collage, a tool designed for rapid prototyping, visualization, and evaluation of different information extraction models on scientific PDFs. Collage allows the use and evaluation of any HuggingFace token classifier, several LLMs, and multiple other task-specific models out of the box, and provides extensible software interfaces to accelerate experimentation with new models. Further, we enable both developers and users of NLP-based tools to inspect, debug, and better understand modeling pipelines by providing granular views of intermediate states of processing. We demonstrate our system in the context of information extraction to assist with literature review in materials science.

Tim Hsu, William K. Epting, Hokon Kim et al.

Using a large-scale, experimentally captured 3D microstructure dataset, we implement the generative adversarial network (GAN) framework to learn and generate 3D microstructures of solid oxide fuel cell electrodes. The generated microstructures are visually, statistically, and topologically realistic, with distributions of microstructural parameters, including volume fraction, particle size, surface area, tortuosity, and triple phase boundary density, being highly similar to those of the original microstructure. These results are compared and contrasted with those from an established, grain-based generation algorithm (DREAM.3D). Importantly, simulations of electrochemical performance, using a locally resolved finite element model, demonstrate that the GAN generated microstructures closely match the performance distribution of the original, while DREAM.3D leads to significant differences. The ability of the generative machine learning model to recreate microstructures with high fidelity suggests that the essence of complex microstructures may be captured and represented in a compact and manipulatable form.