Mahmoud Amiri

Mahmoud Amiri, Jamile Mohammad Jafari, Sara Mostafapour et al.

We present Lit2Vec, a reproducible workflow for constructing and validating a chemistry corpus from the Semantic Scholar Open Research Corpus using conservative, metadata-based license screening. Using this workflow, we assembled an internal study corpus of 582,683 chemistry-specific full-text research articles with structured full text, token-aware paragraph chunks, paragraph-level embeddings generated with the intfloat/e5-large-v2 model, and record-level metadata including abstracts and licensing information. To support downstream retrieval and text-mining use cases, an eligible subset of the corpus was additionally enriched with machine-generated brief summaries and multi-label subfield annotations spanning 18 chemistry domains. Licensing was screened using metadata from Unpaywall, OpenAlex, and Crossref, and the resulting corpus was technically validated for schema compliance, embedding reproducibility, text quality, and metadata completeness. The primary contribution of this work is a reproducible workflow for corpus construction and validation, together with its associated schema and reproducibility resources. The released materials include the code, reconstruction workflow, schema, metadata/provenance artifacts, and validation outputs needed to reproduce the corpus from pinned public upstream resources. Public redistribution of source-derived text and broad text-derived representations is outside the scope of the general release. Researchers can reproduce the workflow by using the released pipeline with publicly available upstream datasets and metadata services.

Mahmoud Amiri, Thomas Bocklitz

The rapid expansion of chemistry literature poses significant challenges for researchers seeking to efficiently access domain-specific knowledge. To support advancements in chemistry-focused natural language processing (NLP), we present ChemRxivQuest, a curated dataset of 970 high-quality question-answer (QA) pairs derived from 155 ChemRxiv preprints across 17 subfields of chemistry. Each QA pair is explicitly linked to its source text segment to ensure traceability and contextual accuracy. ChemRxivQuest was constructed using an automated pipeline that combines optical character recognition (OCR), GPT-4o-based QA generation, and a fuzzy matching technique for answer verification. The dataset emphasizes conceptual, mechanistic, applied, and experimental questions, enabling applications in retrieval-based QA systems, search engine development, and fine-tuning of domain-adapted large language models. We analyze the dataset's structure, coverage, and limitations, and outline future directions for expansion and expert validation. ChemRxivQuest provides a foundational resource for chemistry NLP research, education, and tool development.

Mahmoud Amiri, Thomas Bocklitz

Retrieval-Augmented Generation (RAG) systems are increasingly vital for navigating the ever-expanding body of scientific literature, particularly in high-stakes domains such as chemistry. Despite the promise of RAG, foundational design choices -- such as how documents are segmented and represented -- remain underexplored in domain-specific contexts. This study presents the first large-scale, systematic evaluation of chunking strategies and embedding models tailored to chemistry-focused RAG systems. We investigate 25 chunking configurations across five method families and evaluate 48 embedding models on three chemistry-specific benchmarks, including the newly introduced QuestChemRetrieval dataset. Our results reveal that recursive token-based chunking (specifically R100-0) consistently outperforms other approaches, offering strong performance with minimal resource overhead. We also find that retrieval-optimized embeddings -- such as Nomic and Intfloat E5 variants -- substantially outperform domain-specialized models like SciBERT. By releasing our datasets, evaluation framework, and empirical benchmarks, we provide actionable guidelines for building effective and efficient chemistry-aware RAG systems.