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Most molecular diagram parsers recover chemical structure from raster images (e.g., PNGs). However, many PDFs include commands giving explicit locations and shapes for characters, lines, and polygons. We present a new parser that uses these…

Computer Vision and Pattern Recognition · Computer Science 2025-02-27 Ayush Kumar Shah , Bryan Manrique Amador , Abhisek Dey , Ming Creekmore , Blake Ocampo , Scott Denmark , Richard Zanibbi

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Materials Science · Physics 2025-03-25 Balduin Katzer , Steffen Klinder , Katrin Schulz

Motivated by the limitations of current spectral analysis methods-such as reliance on single-modality data, limited generalizability, and poor interpretability-we propose a novel multi-modal spectral analysis framework that integrates prior…

Machine Learning · Computer Science 2025-09-03 Jiheng Liang , Ziru Yu , Zujie Xie , Yuchen Guo , Yulan Guo , Xiangyang Yu

Text-based retrieval of Computer-Aided Design (CAD) models is a critical yet underexplored task for the reuse of legacy industrial designs. Existing CAD repositories are typically searched using filenames or directories, which limits the…

Computer Vision and Pattern Recognition · Computer Science 2026-05-08 Honghu Pan , Zibo Du , Daxiang Liu , Chengliang Liu , Xiaoling Luo

Layout is a fundamental component of any graphic design. Creating large varieties of plausible document layouts can be a tedious task, requiring numerous constraints to be satisfied, including local ones relating different semantic elements…

Computer Vision and Pattern Recognition · Computer Science 2020-04-20 Akshay Gadi Patil , Omri Ben-Eliezer , Or Perel , Hadar Averbuch-Elor

One key challenge in multi-document summarization is to capture the relations among input documents that distinguish between single document summarization (SDS) and multi-document summarization (MDS). Few existing MDS works address this…

Computation and Language · Computer Science 2022-09-14 Congbo Ma , Wei Emma Zhang , Pitawelayalage Dasun Dileepa Pitawela , Yutong Qu , Haojie Zhuang , Hu Wang

Tip-Enhanced Raman Spectroscopy (TERS) provides nanoscale chemical fingerprints alongside high-resolution topographic mapping of molecules, offering a powerful tool for materials discovery. However, TERS image datasets are challenging to…

Materials Science · Physics 2026-02-24 Harshit Sethi , Markus Junttila , Orlando J Silveira , Adam S Foster

We present a multimodal search tool that facilitates retrieval of chemical reactions, molecular structures, and associated text from scientific literature. Queries may combine molecular diagrams, textual descriptions, and reaction data,…

We introduce a novel type of text representation that preserves the 2D layout of a document. This is achieved by encoding each document page as a two-dimensional grid of characters. Based on this representation, we present a generic…

This paper proposes a cross-modal retrieval system that leverages on image and text encoding. Most multimodal architectures employ separate networks for each modality to capture the semantic relationship between them. However, in our work…

Computer Vision and Pattern Recognition · Computer Science 2018-07-20 Shah Nawaz , Muhammad Kamran Janjua , Alessandro Calefati , Ignazio Gallo

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…

Artificial Intelligence · Computer Science 2025-11-25 Zhiyuan Huang , Baichuan Yang , Zikun He , Yanhong Wu , Fang Hongyu , Zhenhe Liu , Lin Dongsheng , Bing Su

While natural language understanding of long-form documents is still an open challenge, such documents often contain structural information that can inform the design of models for encoding them. Movie scripts are an example of such richly…

Computation and Language · Computer Science 2020-05-01 Gayatri Bhat , Avneesh Saluja , Melody Dye , Jan Florjanczyk

Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult…

Chemical Physics · Physics 2025-12-09 Mikhail Tsitsvero , Atsuyuki Nakao , Hisaki Ikebata

Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a very small proportion of the existing chemicals. We address…

Quantitative Methods · Quantitative Biology 2018-11-28 Cătălina Cangea , Arturas Grauslys , Pietro Liò , Francesco Falciani

Handwritten Mathematical Expression Recognition is foundational for educational technologies, enabling applications like digital note-taking and automated grading. While modern encoder-decoder architectures with large language models excel…

Computer Vision and Pattern Recognition · Computer Science 2025-08-28 Jakob Seitz , Tobias Lengfeld , Radu Timofte

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

Computer Vision and Pattern Recognition · Computer Science 2025-03-12 Yufan Chen , Ching Ting Leung , Yong Huang , Jianwei Sun , Hao Chen , Hanyu Gao

Graph machine learning has made significant strides in recent years, yet the integration of visual information with graph structure and its potential for improving performance in downstream tasks remains an underexplored area. To address…

Machine Learning · Computer Science 2025-04-01 Jing Zhu , Yuhang Zhou , Shengyi Qian , Zhongmou He , Tong Zhao , Neil Shah , Danai Koutra

Interacting and understanding with text heavy visual content with multiple images is a major challenge for traditional vision models. This paper is on enhancing vision models' capability to comprehend or understand and learn from images…

Computer Vision and Pattern Recognition · Computer Science 2024-08-31 Adithya TG , Adithya SK , Abhinav R Bharadwaj , Abhiram HA , Surabhi Narayan

With the availability of virtually infinite number text documents in digital format, automatic comparison of textual data is essential for extracting meaningful insights that are difficult to identify manually. Many existing tools,…

Information Retrieval · Computer Science 2025-03-25 Akhil Joshi , Sai Teja Erukude , Lior Shamir

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating…

Computer Vision and Pattern Recognition · Computer Science 2023-03-22 Yujie Qian , Jiang Guo , Zhengkai Tu , Zhening Li , Connor W. Coley , Regina Barzilay