The automated analysis of chemical literature holds promise to accelerate discovery in fields such as material science and drug development. In particular, search capabilities for chemical structures and Markush structures (chemical structure templates) within patent documents are valuable, e.g., for prior-art search. Advancements have been made in the automatic extraction of chemical structures from text and images, yet the Markush structures remain largely unexplored due to their complex multi-modal nature. In this work, we present MarkushGrapher, a multimodal approach for recognizing Markush structures in documents. Our method jointly encodes text, image, and layout information through a Vision-Text-Layout encoder and an Optical Chemical Structure Recognition vision encoder. These representations are merged and used to autoregressively generate a sequential graph representation of the Markush structure along with a table defining its variable groups. To overcome the lack of real-world training data, we propose a synthetic data generation pipeline that produces a wide range of realistic Markush structures. Additionally, we present M2S, the first annotated benchmark of real-world Markush structures, to advance research on this challenging task. Extensive experiments demonstrate that our approach outperforms state-of-the-art chemistry-specific and general-purpose vision-language models in most evaluation settings. Code, models, and datasets are available1.

We introduce SmolDocling, an ultra-compact vision-language model targeting end-to-end document conversion. Our model comprehensively processes entire pages by generating DocTags, a new universal markup format that captures all page elements in their full context with location. Unlike existing approaches that rely on large foundational models, or ensemble solutions that rely on handcrafted pipelines of multiple specialized models, SmolDocling offers an end-to-end conversion for accurately capturing content, structure and spatial location of document elements in a 256M parameters vision-language model. SmolDocling exhibits robust performance in correctly reproducing document features such as code listings, tables, equations, charts, lists, and more across a diverse range of document types including business documents, academic papers, technical reports, patents, and forms -- significantly extending beyond the commonly observed focus on scientific papers. Additionally, we contribute novel publicly sourced datasets for charts, tables, equations, and code recognition. Experimental results demonstrate that SmolDocling competes with other Vision Language Models that are up to 27 times larger in size, while reducing computational requirements substantially. The model is currently available, datasets will be publicly available soon.

We present Deep Search DocQA. This application enables information extraction from documents via a question-answering conversational assistant. The system integrates several technologies from different AI disciplines consisting of document conversion to machine-readable format (via computer vision), finding relevant data (via natural language processing), and formulating an eloquent response (via large language models). Users can explore over 10,000 Environmental, Social, and Governance (ESG) disclosure reports from over 2000 corporations. The Deep Search platform can be accessed at: https://ds4sd.github.io.

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available1.