arXiv subjects

Sherjeel Shabih

Publications and source records attributed to Sherjeel Shabih.

3 recordsLinked to original sources

arXiv2026

An autonomous living database for perovskite photovoltaics

Scientific discovery is severely bottlenecked by the inability of manual curation to keep pace with exponential publication rates. This creates a widening knowledge gap. This is especially stark in photovoltaics, where the leading database for perovskite solar cells has been stagnant since 2021 despite massive ongoing research output. Here, we resolve this challenge by establishing an autonomous, self-updating living database (PERLA). Our pipeline integrates large language models with physics-aware validation to extract complex device data from the continuous literature stream, achieving human-level precision (>90%) and eliminating annotator variance. By employing this system on the previously inaccessible post-2021 literature, we uncover critical evolutionary trends hidden by data lag: the field has decisively shifted toward inverted architectures employing self-assembled monolayers and formamidinium-rich compositions, driving a clear trajectory of sustained voltage loss reduction. PERLA transforms static publications into dynamic knowledge resources that enable data-driven discovery to operate at the speed of publication.

cond-mat.mtrl-sci↗

arXiv2025

pynxtools: A Python framework for generating and validating NeXus files in experimental data workflows

Scientific data across physics, materials science, and materials engineering often lacks adherence to FAIR principles (Barker et al., 2022; Jacobsen et al., 2020; M. D. Wilkinson et al., 2016; S. R. Wilkinson et al., 2025) due to incompatible instrument-specific formats and diverse standardization practices. pynxtools is a Python software development framework with a command line interface (CLI) that standardizes data conversion for scientific experiments in materials science to the NeXus format (Klosowski et al., 1997; Könnecke, 2006; Könnecke et al., 2015) across diverse scientific domains. NeXus defines data storage specifications for different experimental techniques through application definitions. pynxtools provides a fixed, versioned set of NeXus application definitions that ensures convergence and alignment in data specifications across, among others, atom probe tomography, electron microscopy, optical spectroscopy, photoemission spectroscopy, scanning probe microscopy, and X-ray diffraction. Through its modular plugin architecture pynxtools provides conversion of data and metadata from instruments and electronic lab notebooks to these unified definitions, while performing validation to ensure data correctness and NeXus compliance. pynxtools can be integrated directly into Research Data Management Systems (RDMS) to facilitate parsing and normalization. We detail one example for the RDM system NOMAD. By simplifying the adoption of NeXus, the framework enables true data interoperability and FAIR data management across multiple experimental techniques.

cond-mat.mtrl-sci↗

arXiv2024

From Text to Insight: Large Language Models for Materials Science Data Extraction

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial automation for data extraction for specific use cases. The advent of large language models (LLMs) represents a significant shift, potentially enabling efficient extraction of structured, actionable data from unstructured text by non-experts. While applying LLMs to materials science data extraction presents unique challenges, domain knowledge offers opportunities to guide and validate LLM outputs. This review provides a comprehensive overview of LLM-based structured data extraction in materials science, synthesizing current knowledge and outlining future directions. We address the lack of standardized guidelines and present frameworks for leveraging the synergy between LLMs and materials science expertise. This work serves as a foundational resource for researchers aiming to harness LLMs for data-driven materials research. The insights presented here could significantly enhance how researchers across disciplines access and utilize scientific information, potentially accelerating the development of novel materials for critical societal needs.

cond-mat.mtrl-sci↗