Information Extraction From Chemical Patents

The development of new chemicals or pharmaceuticals is preceded by an indepth analysis of published patents in this field. This information retrieval is a costly and time inefficient step when done by a human reader, yet it is mandatory for potential success of an investment. The goal of the research project UIMA-HPC is to automate and hence speed-up the process of knowledge mining about patents. Multi-threaded analysis engines, developed according to UIMA (Unstructured Information Management Architecture) standards, process texts and images in thousands of documents in parallel. UNICORE (UNiform Interface to COmputing Resources) workflow control structures make it possible to dynamically allocate resources for every given task to gain best cpu-time/realtime ratios in an HPC environment

Information extraction from chemical patents

The automated extraction of semantic chemical data from the existing literature is demonstrated. For reasons of copyright, the work is focused on the patent literature, though the methods are expected to apply equally to other areas of the chemical literature. Hearst Patterns are applied to the patent literature in order to discover hyponymic relations describing chemical species. The acquired relations are manually validated to determine the precision of the determined hypernyms (85.0%) and of the asserted hyponymic relations (94.3%). It is demonstrated that the system acquires relations that are not present in the ChEBI ontology, suggesting that it could function as a valuable aid to the ChEBI curators. The relations discovered by this process are formalised using the Web Ontology Language (OWL) to enable re-use. PatentEye – an automated system for the extraction of reactions from chemical patents and their conversion to Chemical Markup Language (CML) – is presented. Chemical patents published by the European Patent Office over a ten-week period are used to demonstrate the capability of PatentEye – 4444 reactions are extracted with a precision of 78% and recall of 64% with regards to determining the identity and amount of reactants employed and an accuracy of 92% with regards to product identification. NMR spectra are extracted from the text using OSCAR3, which is developed to greatly increase recall. The resulting system is presented as a significant advancement towards the large-scale and automated extraction of high-quality reaction information. Extended Polymer Markup Language (EPML), a CML dialect for the description of Markush structures as they are presented in the literature, is developed. Software to exemplify and to enable substructure searching of EPML documents is presented. Further work is recommended to refine the language and code to publication-quality before they are presented to the community.Unileve

Stress Testing BERT Anaphora Resolution Models for Reaction Extraction in Chemical Patents

The high volume of published chemical patents and the importance of a timely acquisition of their information gives rise to automating information extraction from chemical patents. Anaphora resolution is an important component of comprehensive information extraction, and is critical for extracting reactions. In chemical patents, there are five anaphoric relations of interest: co-reference, transformed, reaction associated, work up, and contained. Our goal is to investigate how the performance of anaphora resolution models for reaction texts in chemical patents differs in a noise-free and noisy environment and to what extent we can improve the robustness against noise of the model

Graph-Based Patent Mining for Mechanical Designs

© 2024, IEEE. This is an open access accepted manuscript distributed under the terms of the Creative Commons Attribution License (CC BY), https://creativecommons.org/licenses/by/4.0/Patents represent a rich source of design innovations, prompting the application of different technologies. Machine learning, text and data mining, similarity scoring, and evolving ontology methods are among the various approaches applied in the literature. This study introduces a schema-free graph data modelling of Functional Analysis Diagrams (FAD) extracted from Patents and their associated Auto-CAD models. It aims to represent mechanical design patents semantically. The schema-free graph model allows for a flexible evolving ontology of known geometries, interactions, and functions. This evolution enables comprehensive queries and ensures efficient storage that is compatible with visualisation libraries. The developed PatMine SolidWorks Add-in ©streamlines CAD design comparison with stored patents’ FAD annotations by highlighting shared concepts. It also enables comprehensive full-text and semantic search queries, similarity scoring, and efficient storage compatible with visualisation libraries. The extraction of functional analysis and geometric features empowers the patent database with capabilities for seamless integration with graph analytics and machine learning approaches for future endeavours

OSCAR4: a flexible architecture for chemical text-mining

RIGHTS : This article is licensed under the BioMed Central licence at http://www.biomedcentral.com/about/license which is similar to the 'Creative Commons Attribution Licence'. In brief you may : copy, distribute, and display the work; make derivative works; or make commercial use of the work - under the following conditions: the original author must be given credit; for any reuse or distribution, it must be made clear to others what the license terms of this work are.Abstract The Open-Source Chemistry Analysis Routines (OSCAR) software, a toolkit for the recognition of named entities and data in chemistry publications, has been developed since 2002. Recent work has resulted in the separation of the core OSCAR functionality and its release as the OSCAR4 library. This library features a modular API (based on reduction of surface coupling) that permits client programmers to easily incorporate it into external applications. OSCAR4 offers a domain-independent architecture upon which chemistry specific text-mining tools can be built, and its development and usage are discussed.Peer Reviewe

Chemical named entities recognition: a review on approaches and applications

The rapid increase in the flow rate of published digital information in all disciplines has resulted in a pressing need for techniques that can simplify the use of this information. The chemistry literature is very rich with information about chemical entities. Extracting molecules and their related properties and activities from the scientific literature to "text mine" these extracted data and determine contextual relationships helps research scientists, particularly those in drug development. One of the most important challenges in chemical text mining is the recognition of chemical entities mentioned in the texts. In this review, the authors briefly introduce the fundamental concepts of chemical literature mining, the textual contents of chemical documents, and the methods of naming chemicals in documents. We sketch out dictionary-based, rule-based and machine learning, as well as hybrid chemical named entity recognition approaches with their applied solutions. We end with an outlook on the pros and cons of these approaches and the types of chemical entities extracte

A study on developing novel methods for relation extraction

Relation Extraction (RE) is a task of Natural Language Processing (NLP) to detect and classify the relations between two entities. Relation extraction in the biomedical and scientific literature domain is challenging as text can contain multiple pairs of entities in the same instance. During the course of this research, we developed an RE framework (RelEx), which consists of five main RE paradigms: rule-based, machine learning-based, Convolutional Neural Network (CNN)-based, Bidirectional Encoder Representations from Transformers (BERT)-based, and Graph Convolutional Networks (GCNs)-based approaches. RelEx\u27s rule-based approach uses co-location information of the entities to determine whether a relation exists between a selected entity and the other entities. RelEx\u27s machine learning-based approach consists of traditional feature representations into traditional machine learning algorithms. RelEx\u27s CNN-based approach consists of three CNN architectures: Segment-CNN, single-label Sentence-CNN, and multi-label Sentence-CNN. RelEx\u27s BERT-based approach utilizes BERT\u27s contextualized word embeddings into a feed-forward neural network. Finally, RelEx\u27s GCN-based approach consists of two GCN-based architectures: GCN-Vanilla, GCN-BERT. We evaluated variations of these approaches in two different domains across four distinct relation types. Overall our findings showed that the rule-based approach is applicable for data with fewer instances in the training data. In contrast, the CNN-based, BERT-based, and GCN-based approaches perform better with labeled data with many training instances. These approaches automatically identify patterns in the data efficiently, whereas rule-based approaches require expert knowledge to generate rules. The CNN-based, BERT-based approaches capture the local contextual information within a sentence or document by embedding both semantic and syntactic information in a learned representation. However, their ability to capture the long-range dependency global information in a text is limited. GCN-based approaches capture the global association information by performing convolution operations on neighbor nodes in a graph and incorporating information from neighbors. Combining GCN with BERT integrates the local contextual and global association information of the words and generates better representations for the words

Cross-Platform Text Mining and Natural Language Processing Interoperability - Proceedings of the LREC2016 conference

No abstract available

Cross-Platform Text Mining and Natural Language Processing Interoperability - Proceedings of the LREC2016 conference

No abstract available

Extraction of chemical structures and reactions from the literature

The ever increasing quantity of chemical literature necessitates the creation of automated techniques for extracting relevant information. This work focuses on two aspects: the conversion of chemical names to computer readable structure representations and the extraction of chemical reactions from text. Chemical names are a common way of communicating chemical structure information. OPSIN (Open Parser for Systematic IUPAC Nomenclature), an open source, freely available algorithm for converting chemical names to structures was developed. OPSIN employs a regular grammar to direct tokenisation and parsing leading to the generation of an XML parse tree. Nomenclature operations are applied successively to the tree with many requiring the manipulation of an in-memory connection table representation of the structure under construction. Areas of nomenclature supported are described with attention being drawn to difficulties that may be encountered in name to structure conversion. Results on sets of generated names and names extracted from patents are presented. On generated names, recall of between 96.2% and 99.0% was achieved with a lower bound of 97.9% on precision with all results either being comparable or superior to the tested commercial solutions. On the patent names OPSIN s recall was 2-10% higher than the tested solutions when the patent names were processed as found in the patents. The uses of OPSIN as a web service and as a tool for identifying chemical names in text are shown to demonstrate the direct utility of this algorithm. A software system for extracting chemical reactions from the text of chemical patents was developed. The system relies on the output of ChemicalTagger, a tool for tagging words and identifying phrases of importance in experimental chemistry text. Improvements to this tool required to facilitate this task are documented. The structure of chemical entities are where possible determined using OPSIN in conjunction with a dictionary of name to structure relationships. Extracted reactions are atom mapped to confirm that they are chemically consistent. 424,621 atom mapped reactions were extracted from 65,034 organic chemistry USPTO patents. On a sample of 100 of these extracted reactions chemical entities were identified with 96.4% recall and 88.9% precision. Quantities could be associated with reagents in 98.8% of cases and 64.9% of cases for products whilst the correct role was assigned to chemical entities in 91.8% of cases. Qualitatively the system captured the essence of the reaction in 95% of cases. This system is expected to be useful in the creation of searchable databases of reactions from chemical patents and in facilitating analysis of the properties of large populations of reactions