Maciej P. Polak

Ni Li, Nuohao Liu, Ryan Jacobs et al.

Analyzing microstructural defects in transmission electron microscopy (TEM) images, particularly in irradiated metal alloys, is often limited by the availability of high-quality, labeled data. To address this, we introduce a generative data augmentation approach using a mask-conditioned latent diffusion model (LDM) for synthesizing realistic TEM images with controllable, automatically labeled multi-class defect masks. Without requiring manual annotations for generation, our method enables the creation of synthetic image-mask pairs by sampling distributions learned from experimental masks. These generated data were used to augment small experimental datasets of varying sizes (10, 50, and 100 labeled experimental images) to train a Mask Regional Convolutional Neural Network (R-CNN) model for defect detection and classification. Our results show that generative augmentation yields small overall model performance improvements, with up to a 0.02 gain in the harmonic mean of detection and classification F1 scores. However, we also find that the relative contributions to detection and classification improvement depend on the specific train/test data split. These findings highlight the potential of targeted generative models to enhance deep learning performance in data-scarce microscopy-based image quantification tasks.

Maciej P. Polak, Dane Morgan

There has been a growing effort to replace manual extraction of data from research papers with automated data extraction based on natural language processing, language models, and recently, large language models (LLMs). Although these methods enable efficient extraction of data from large sets of research papers, they require a significant amount of up-front effort, expertise, and coding. In this work we propose the ChatExtract method that can fully automate very accurate data extraction with minimal initial effort and background, using an advanced conversational LLM. ChatExtract consists of a set of engineered prompts applied to a conversational LLM that both identify sentences with data, extract that data, and assure the data's correctness through a series of follow-up questions. These follow-up questions largely overcome known issues with LLMs providing factually inaccurate responses. ChatExtract can be applied with any conversational LLMs and yields very high quality data extraction. In tests on materials data we find precision and recall both close to 90% from the best conversational LLMs, like ChatGPT-4. We demonstrate that the exceptional performance is enabled by the information retention in a conversational model combined with purposeful redundancy and introducing uncertainty through follow-up prompts. These results suggest that approaches similar to ChatExtract, due to their simplicity, transferability, and accuracy are likely to become powerful tools for data extraction in the near future. Finally, databases for critical cooling rates of metallic glasses and yield strengths of high entropy alloys are developed using ChatExtract.

Ryan Jacobs, Maciej P. Polak, Lane E. Schultz et al.

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on several molecular properties in the QM9 dataset and 24 materials properties. Only composition-based input strings are used as the model input and we fine tune on only the generative loss. We broadly find that LLaMA 3, when fine-tuned using the SMILES representation of molecules, provides useful regression results which can rival standard materials property prediction models like random forest or fully connected neural networks on the QM9 dataset. Not surprisingly, LLaMA 3 errors are 5-10x higher than those of the state-of-the-art models that were trained using far more granular representation of molecules (e.g., atom types and their coordinates) for the same task. Interestingly, LLaMA 3 provides improved predictions compared to GPT-3.5 and GPT-4o. This work highlights the versatility of LLMs, suggesting that LLM-like generative models can potentially transcend their traditional applications to tackle complex physical phenomena, thus paving the way for future research and applications in chemistry, materials science and other scientific domains.

Maciej P. Polak, Shrey Modi, Anna Latosinska et al.

Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way humans interact with text, LLMs provide an opportunity to revolutionize data extraction. In this study, we demonstrate a simple and efficient method for extracting materials data from full-text research papers leveraging the capabilities of LLMs combined with human supervision. This approach is particularly suitable for mid-sized databases and requires minimal to no coding or prior knowledge about the extracted property. It offers high recall and nearly perfect precision in the resulting database. The method is easily adaptable to new and superior language models, ensuring continued utility. We show this by evaluating and comparing its performance on GPT-3 and GPT-3.5/4 (which underlie ChatGPT), as well as free alternatives such as BART and DeBERTaV3. We provide a detailed analysis of the method's performance in extracting sentences containing bulk modulus data, achieving up to 90% precision at 96% recall, depending on the amount of human effort involved. We further demonstrate the method's broader effectiveness by developing a database of critical cooling rates for metallic glasses over twice the size of previous human curated databases.

Quanliang Liu, Maciej P. Polak, So Yeon Kim et al.

Materials design often relies on human-generated hypotheses, a process inherently limited by cognitive constraints such as knowledge gaps and limited ability to integrate and extract knowledge implications, particularly when multidisciplinary expertise is required. This work demonstrates that large language models (LLMs), coupled with prompt engineering, can effectively generate non-trivial materials hypotheses by integrating scientific principles from diverse sources without explicit design guidance by human experts. These include design ideas for high-entropy alloys with superior cryogenic properties and halide solid electrolytes with enhanced ionic conductivity and formability. These design ideas have been experimentally validated in high-impact publications in 2023 not available in the LLM training data, demonstrating the LLM's ability to generate highly valuable and realizable innovative ideas not established in the literature. Our approach primarily leverages materials system charts encoding processing-structure-property relationships, enabling more effective data integration by condensing key information from numerous papers, and evaluation and categorization of numerous hypotheses for human cognition, both through the LLM. This LLM-driven approach opens the door to new avenues of artificial intelligence-driven materials discovery by accelerating design, democratizing innovation, and expanding capabilities beyond the designer's direct knowledge.

Maciej P. Polak, Dane Morgan

Automated data extraction from research texts has been steadily improving, with the emergence of large language models (LLMs) accelerating progress even further. Extracting data from plots in research papers, however, has been such a complex task that it has predominantly been confined to manual data extraction. We show that current multimodal large language models, with proper instructions and engineered workflows, are capable of accurately extracting data from plots. This capability is inherent to the pretrained models and can be achieved with a chain-of-thought sequence of zero-shot engineered prompts we call PlotExtract, without the need to fine-tune. We demonstrate PlotExtract here and assess its performance on synthetic and published plots. We consider only plots with two axes in this analysis. For plots identified as extractable, PlotExtract finds points with over 90% precision (and around 90% recall) and errors in x and y position of around 5% or lower. These results prove that multimodal LLMs are a viable path for high-throughput data extraction for plots and in many circumstances can replace the current manual methods of data extraction.