arXiv subjects

Sonakshi Gupta

Publications and source records attributed to Sonakshi Gupta.

4 recordsLinked to original sources

arXiv2026

SALSA: Semi-Autonomous Literature Summarization Assistant

SALSA (Semi-Autonomous Literature Summarization Assistant) is an open- source, human-in-the-loop platform for extracting structured scientific datasets from multimodal literature sources. The software combines document parsing, large language models, optical character recognition, computer vision, figure digitization, and user-guided correction tools to recover structured information from text, tables, figures, and captions. Users can configure extraction stages, define dataset schemas, perform interventions on digitized figures, and export verified data for downstream analysis and machine learning. SALSA is designed to automate repetitive literature curation tasks while preserving oversight where expert judgment is required. By supporting customizable extraction workflows across diverse input types, the software provides a flexible framework for scalable, reliable data curation for materials research, and potentially across several disciplines. Users are responsible for ensuring that all inputs, extraction workflows, and downstream uses comply with applicable publisher agreements, copyright and licensing terms, institutional policies, and data-use requirements.

cs.CL↗

arXiv2026

Retrieval Augmented Generation of Literature-derived Polymer Knowledge: The Example of a Biodegradable Polymer Expert System

Polymer literature contains a large and growing body of experimental knowledge, yet much of it is buried in unstructured text and inconsistent terminology, making systematic retrieval and reasoning difficult. Existing tools typically extract narrow, study-specific facts in isolation, failing to preserve the cross-study context required to answer broader scientific questions. Retrieval-augmented generation (RAG) offers a promising way to overcome this limitation by combining large language models (LLMs) with external retrieval, but its effectiveness depends strongly on how domain knowledge is represented. In this work, we develop two retrieval pipelines: a dense semantic vector-based approach (VectorRAG) and a graph-based approach (GraphRAG). Using over 1,000 polyhydroxyalkanoate (PHA) papers, we construct context-preserving paragraph embeddings and a canonicalized structured knowledge graph supporting entity disambiguation and multi-hop reasoning. We evaluate these pipelines through standard retrieval metrics, comparisons with general state-of-the-art systems such as GPT and Gemini, and qualitative validation by a domain chemist. The results show that GraphRAG achieves higher precision and interpretability, while VectorRAG provides broader recall, highlighting complementary trade-offs. Expert validation further confirms that the tailored pipelines, particularly GraphRAG, produce well-grounded, citation-reliable responses with strong domain relevance. By grounding every statement in evidence, these systems enable researchers to navigate the literature, compare findings across studies, and uncover patterns that are difficult to extract manually. More broadly, this work establishes a practical framework for building materials science assistants using curated corpora and retrieval design, reducing reliance on proprietary models while enabling trustworthy literature analysis at scale.

cs.CE↗

arXiv2025

Benchmarking Large Language Models for Polymer Property Predictions

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally rely on large labeled datasets, handcrafted representations, and complex feature engineering. LLMs leverage natural language inputs through transfer learning, eliminating the need for explicit fingerprinting and streamlining training. In this study, we finetune general purpose LLMs -- open-source LLaMA-3-8B and commercial GPT-3.5 -- on a curated dataset of 11,740 entries to predict key thermal properties: glass transition, melting, and decomposition temperatures. Using parameter-efficient fine-tuning and hyperparameter optimization, we benchmark these models against traditional fingerprinting-based approaches -- Polymer Genome, polyGNN, and polyBERT -- under single-task (ST) and multi-task (MT) learning. We find that while LLM-based methods approach traditional models in performance, they generally underperform in predictive accuracy and efficiency. LLaMA-3 consistently outperforms GPT-3.5, likely due to its tunable open-source architecture. Additionally, ST learning proves more effective than MT, as LLMs struggle to capture cross-property correlations, a key strength of traditional methods. Analysis of molecular embeddings reveals limitations of general purpose LLMs in representing nuanced chemo-structural information compared to handcrafted features and domain-specific embeddings. These findings provide insight into the interplay between molecular embeddings and natural language processing, guiding LLM selection for polymer informatics.

cs.CE↗

arXiv2024

Accelerating materials discovery for polymer solar cells: Data-driven insights enabled by natural language processing

We present a simulation of various active learning strategies for the discovery of polymer solar cell donor/acceptor pairs using data extracted from the literature spanning $\sim$20 years by a natural language processing pipeline. While data-driven methods have been well established to discover novel materials faster than Edisonian trial-and-error approaches, their benefits have not been quantified for material discovery problems that can take decades. Our approach demonstrates a potential reduction in discovery time by approximately 75 %, equivalent to a 15 year acceleration in material innovation. Our pipeline enables us to extract data from greater than 3300 papers which is $\sim$5 times larger and therefore more diverse than similar data sets reported by others. We also trained machine learning models to predict the power conversion efficiency and used our model to identify promising donor-acceptor combinations that are as yet unreported. We thus demonstrate a pipeline that goes from published literature to extracted material property data which in turn is used to obtain data-driven insights. Our insights include active learning strategies that can be used to train strong predictive models of material properties or be robust to the initial material system used. This work provides a valuable framework for data-driven research in materials science.

cond-mat.mtrl-sci↗