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Single-step retrosynthesis is the cornerstone of retrosynthesis planning, which is a crucial task for computer-aided drug discovery. The goal of single-step retrosynthesis is to identify the possible reactants that lead to the synthesis of…

Quantitative Methods · Quantitative Biology 2022-08-12 Huarui He , Jie Wang , Yunfei Liu , Feng Wu

Biology is perhaps the most complex of the sciences, given the incredible variety of chemical species that are interconnected in spatial and temporal pathways that are daunting to understand. Their interconnections lead to emergent…

Biological Physics · Physics 2023-09-11 Henry V. Jakubowski , Henry Agnew , Bartholomew E. Jardine , Herbert M. Sauro

Large Language Models (LLMs) show remarkable potential for few-shot information extraction (IE), yet their performance is highly sensitive to the choice of in-context examples. Conventional selection strategies often fail to provide…

Computation and Language · Computer Science 2026-05-13 Dong Zhao , Yadong Wang , Xiang Chen , Chenxi Wang , Hongliang Dai , Chuanxing Geng , Shengzhong Zhang , Shaoyuan Li , Sheng-Jun Huang

The task of Information Extraction (IE) involves automatically converting unstructured textual content into structured data. Most research in this field concentrates on extracting all facts or a specific set of relationships from documents.…

Computation and Language · Computer Science 2024-01-19 Nicolas Gutehrlé , Iana Atanassova

With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of…

Machine Learning · Statistics 2018-08-16 Garrett B. Goh , Charles Siegel , Abhinav Vishnu , Nathan O. Hodas

The detection of nuclei is one of the most fundamental components of computational pathology. Current state-of-the-art methods are based on deep learning, with the prerequisite that extensive labeled datasets are available. The increasing…

Image and Video Processing · Electrical Eng. & Systems 2019-07-11 Nicolas Brieu , Armin Meier , Ansh Kapil , Ralf Schoenmeyer , Christos G. Gavriel , Peter D. Caie , Günter Schmidt

This paper addresses the problem of key phrase extraction from sentences. Existing state-of-the-art supervised methods require large amounts of annotated data to achieve good performance and generalization. Collecting labeled data is,…

Computation and Language · Computer Science 2019-04-09 Jue Wang , Ke Chen , Lidan Shou , Sai Wu , Sharad Mehrotra

In the study of rare events in complex systems with many degrees of freedom, a key element is to identify the reaction coordinates of a given process. Over recent years, a number of methods and protocols have been developed to extract the…

Chemical Physics · Physics 2015-10-27 Wenjin Li , Ao Ma

Declaration of Performance (DoP) documents, mandated by EU regulation, specify characteristics of construction products, such as fire resistance and insulation. While this information is essential for quality control and reducing carbon…

Computation and Language · Computer Science 2026-01-15 Gaye Colakoglu , Gürkan Solmaz , Jonathan Fürst

Information extraction (IE) is a fundamental area in natural language processing where prompting large language models (LLMs), even with in-context examples, cannot defeat small LMs tuned on very small IE datasets. We observe that IE tasks,…

Computation and Language · Computer Science 2024-04-02 Letian Peng , Zilong Wang , Feng Yao , Zihan Wang , Jingbo Shang

Diagnostic and intervention methodologies for skill assessment of autism typically requires a clinician repetitively initiating several stimuli and recording the child's response. In this paper, we propose to automate the response…

Computer Vision and Pattern Recognition · Computer Science 2020-01-30 Prashant Pandey , Prathosh AP , Manu Kohli , Josh Pritchard

Distant supervision (DS) has been widely used to generate auto-labeled data for sentence-level relation extraction (RE), which improves RE performance. However, the existing success of DS cannot be directly transferred to the more…

Computation and Language · Computer Science 2020-11-10 Chaojun Xiao , Yuan Yao , Ruobing Xie , Xu Han , Zhiyuan Liu , Maosong Sun , Fen Lin , Leyu Lin

Distantly supervision automatically generates plenty of training samples for relation extraction. However, it also incurs two major problems: noisy labels and imbalanced training data. Previous works focus more on reducing wrongly labeled…

Computation and Language · Computer Science 2021-05-24 Chenhao Xie , Jiaqing Liang , Jingping Liu , Chengsong Huang , Wenhao Huang , Yanghua Xiao

Motivation: The biomedical literature contains a wealth of chemical-protein interactions (CPIs). Automatically extracting CPIs described in biomedical literature is essential for drug discovery, precision medicine, as well as basic…

Computation and Language · Computer Science 2020-04-27 Cong Sun , Zhihao Yang , Leilei Su , Lei Wang , Yin Zhang , Hongfei Lin , Jian Wang

Relation Extraction (RE) is a pivotal task in automatically extracting structured information from unstructured text. In this paper, we present a multi-faceted approach that integrates representative examples and through co-set expansion.…

Computation and Language · Computer Science 2023-08-24 Yerong Li , Roxana Girju

Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…

Machine Learning · Computer Science 2025-01-06 Kaipeng Zeng , Xianbin Liu , Yu Zhang , Xiaokang Yang , Yaohui Jin , Yanyan Xu

Early identification of Adverse Drug Events (ADE) is critical for taking prompt actions while introducing new drugs into the market. These ADEs information are available through various unstructured data sources like clinical study reports,…

Computation and Language · Computer Science 2024-12-23 Vinayak Arannil , Tomal Deb , Atanu Roy

Open Information Extraction (OIE) task aims at extracting structured facts from unstructured text, typically in the form of (subject, relation, object) triples. Despite the potential of large language models (LLMs) like ChatGPT as a general…

Computation and Language · Computer Science 2023-09-08 Chen Ling , Xujiang Zhao , Xuchao Zhang , Yanchi Liu , Wei Cheng , Haoyu Wang , Zhengzhang Chen , Takao Osaki , Katsushi Matsuda , Haifeng Chen , Liang Zhao

While text-based event extraction has been an active research area and has seen successful application in many domains, extracting semantic events from speech directly is an under-explored problem. In this paper, we introduce the Speech…

Computation and Language · Computer Science 2024-01-30 Jingqi Kang , Tongtong Wu , Jinming Zhao , Guitao Wang , Guilin Qi , Yuan-Fang Li , Gholamreza Haffari

Adverse drug events (ADEs) are unexpected incidents caused by the administration of a drug or medication. To identify and extract these events, we require information about not just the drug itself but attributes describing the drug (e.g.,…

Computation and Language · Computer Science 2021-04-23 Darshini Mahendran , Bridget T. McInnes