Lit2Vec: A Reproducible Workflow for Building a Legally Screened Chemistry Corpus from S2ORC for Downstream Retrieval and Text Mining

Retrieval-Augmented Generation (RAG) systems in chemistry heavily depend on accurate and relevant retrieval of chemical literature. However, general-purpose text embedding models frequently fail to adequately represent complex chemical terminologies, resulting in suboptimal retrieval quality. Existing embedding models for chemistry are outdated, and none is tailored to chemical literature retrieval, leaving a substantial performance gap. To address this challenge, we introduce ChEmbed, the first purpose-built family of domain-adapted text embedding models engineered for chemical literature retrieval. These models are fine-tuned via contrastive learning on a dataset comprising chemistry-specific text from the PubChem, Semantic Scholar, and ChemRxiv corpora. To create effective training data, we employ large language models to synthetically generate queries, resulting in approximately 1.7 million high-quality query-passage pairs. Additionally, we augment the tokenizer by adding 900 chemically specialized tokens to previously unused slots, which reduces the fragmentation of chemical entities, such as IUPAC names. ChEmbed also maintains an 8192-token context length, enabling retrieval of longer passages than many open-source embedding models allow. Evaluated on our newly introduced ChemRxiv Retrieval benchmark, ChEmbed outperforms state-of-the-art general embedding models, raising MRR@10 from 0.781 to 0.882 (+10.1 pp). It also substantially outperforms domain-specific embedding models such as Chemical-BERT, improving MRR@10 from 0.096 to 0.882. A role-based retrieval analysis using PubChem descriptions and ChEBI annotations shows that the improvement extends to chemical-role queries. ChEmbed represents a practical, lightweight, and reproducible embedding solution that effectively improves chemical literature retrieval.

Many disciplines pose natural-language research questions over large document collections whose answers typically require structured evidence, traditionally obtained by manually designing an annotation schema and exhaustively labeling the corpus, a slow and error-prone process. We introduce ScheMatiQ, which leverages calls to a backbone LLM to take a question and a corpus to produce a schema and a grounded database, with a web interface that lets steer and revise the extraction. In collaboration with domain experts, we show that ScheMatiQ yields outputs that support real-world analysis in law and computational biology. We release ScheMatiQ as open source with a public web interface, and invite experts across disciplines to use it with their own data. All resources, including the website, source code, and demonstration video, are available at: www.ScheMatiQ-ai.com

Screen Tables and Substrate Scopes are information-dense figures widely used in synthetic chemistry literature, yet automated extraction of structured reaction data from them remains challenging. We introduce RxnExBench, a multimodal benchmark for fine-grained reaction-level evaluation. Built from high-impact chemistry journals, it contains 3,565 expert-annotated reactions and 2,361 molecular structures. The dataset adopts a unified schema with 15 reaction roles and 26 core fields, supporting downstream AI-for-Chemistry tasks such as retrosynthetic planning, yield prediction, and reaction condition recommendation. RxnExBench further provides a reasoning-driven difficulty taxonomy, a modular annotation pipeline, and the Oracle-MolRec protocol, which disentangles molecular recognition from higher-level reasoning. Evaluation of 9 state-of-the-art VLMs shows that performance degrades substantially as schema complexity and reasoning demands increase. Under the Oracle-MolRec setting, results further reveal that accurate molecular recognition alone is insufficient, with multimodal integration and chemistry-aware reasoning remaining the primary bottlenecks. We release all data and code to facilitate future research in chemistry-aware multimodal understanding and AI-for-Chemistry dataset construction. The dataset and code will be released at https://github.com/opendatalab/RxnExBench.