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Text mining in the optical-materials domain is becoming increasingly important as the number of scientific publications in this area grows rapidly. Language models such as Bidirectional Encoder Representations from Transformers (BERT) have opened up a new era and brought a significant boost to state-of-the-art natural-language-processing (NLP) tasks. In this paper, we present two "materials-aware" text-based language models for optical research, OpticalBERT and OpticalPureBERT, which are trained on a large corpus of scientific literature in the optical-materials domain. These two models outperform BERT and previous state-of-the-art models in a variety of text-mining tasks about optical materials. We also release the first "materials-aware" table-based language model, OpticalTable-SQA. This is a querying facility that solicits answers to questions about optical materials using tabular information that pertains to this scientific domain. The OpticalTable-SQA model was realized by fine-tuning the Tapas-SQA model using a manually annotated OpticalTableQA data set which was curated specifically for this work. While preserving its sequential question-answering performance on general tables, the OpticalTable-SQA model significantly outperforms Tapas-SQA on optical-materials-related tables. All models and data sets are available to the optical-materials-science community.

Chemical reaction schemes are commonly used for visual encapsulation of chemical information. Figures of reaction schemes contain chemical transformations, the chemical species involved, as well as reaction conditions. From a data-mining point of view, they constitute rich sources, densely packed with knowledge. Yet, the challenge of automatically extracting data from them has remained largely untackled. This work presents ReactionDataExtractor, a software tool that can be used for the automatic extraction of information from multistep reaction schemes. Its capabilities include segmentation of reaction steps, regions containing reaction conditions, chemical diagrams, as well as optical character and structure recognition. A combination of rules and unsupervised machine-learning approaches is used, with bespoke detection algorithms that identify arrows, structures, labels, and conditions detection algorithms. It can be used as a low-maintenance tool for database generation capable of extracting data from large quantities of images supplied by the user. On assessment using a self-generated evaluation set, the tool achieved precision and recall metrics of between 67% and 91% in the six core areas of data extraction. The ReactionDataExtractor tool is released under the MIT license and is available to download from http://www.reactiondataextractor.org.

The emergence of "big data" initiatives has led to the need for tools that can automatically extract valuable chemical information from large volumes of unstructured data, such as the scientific literature. Since chemical information can be present in figures, tables, and textual paragraphs, successful information extraction often depends on the ability to interpret all of these domains simultaneously. We present a complete toolkit for the automated extraction of chemical entities and their associated properties, measurements, and relationships from scientific documents that can be used to populate structured chemical databases. Our system provides an extensible, chemistry-aware, natural language processing pipeline for tokenization, part-of-speech tagging, named entity recognition, and phrase parsing. Within this scope, we report improved performance for chemical named entity recognition through the use of unsupervised word clustering based on a massive corpus of chemistry articles. For phrase parsing and information extraction, we present the novel use of multiple rule-based grammars that are tailored for interpreting specific document domains such as textual paragraphs, captions, and tables. We also describe document-level processing to resolve data interdependencies and show that this is particularly necessary for the autogeneration of chemical databases since captions and tables commonly contain chemical identifiers and references that are defined elsewhere in the text. The performance of the toolkit to correctly extract various types of data was evaluated, affording an F-score of 93.4%, 86.8%, and 91.5% for extracting chemical identifiers, spectroscopic attributes, and chemical property attributes, respectively; set against the CHEMDNER chemical name extraction challenge, ChemDataExtractor yields a competitive F-score of 87.8%. All tools have been released under the MIT license and are available to download from http://www.chemdataextractor.org .

Given the emergence of data science and machine learning throughout all aspects of society, but particularly in the scientific domain, there is increased importance placed on obtaining data. Data in materials science are particularly heterogeneous, based on the significant range in materials classes that are explored and the variety of materials properties that are of interest. This leads to data that range many orders of magnitude, and these data may manifest as numerical text or image-based information, which requires quantitative interpretation. The ability to automatically consume and codify the scientific literature across domains—enabled by techniques adapted from the field of natural language processing—therefore has immense potential to unlock and generate the rich datasets necessary for data science and machine learning. This review focuses on the progress and practices of natural language processing and text mining of materials science literature and highlights opportunities for extracting additional information beyond text contained in figures and tables in articles. We discuss and provide examples for several reasons for the pursuit of natural language processing for materials, including data compilation, hypothesis development, and understanding the trends within and across fields. Current and emerging natural language processing methods along with their applications to materials science are detailed. We, then, discuss natural language processing and data challenges within the materials science domain where future directions may prove valuable. [ABSTRACT FROM AUTHOR]

A database of battery materials is presented which comprises a total of 292,313 data records, with 214,617 unique chemical-property data relations between 17,354 unique chemicals and up to five material properties: capacity, voltage, conductivity, Coulombic efficiency and energy. 117,403 data are multivariate on a property where it is the dependent variable in part of a data series. The database was auto-generated by mining text from 229,061 academic papers using the chemistry-aware natural language processing toolkit, ChemDataExtractor version 1.5, which was modified for the specific domain of batteries. The collected data can be used as a representative overview of battery material information that is contained within text of scientific papers. Public availability of these data will also enable battery materials design and prediction via data-science methods. To the best of our knowledge, this is the first auto-generated database of battery materials extracted from a relatively large number of scientific papers. We also provide a Graphical User Interface (GUI) to aid the use of this database. Measurement(s) battery capacity • Voltage • electrical conductivity • Faraday efficiency • energy • Chemical Properties Technology Type(s) digital curation • computational modeling technique Machine-accessible metadata file describing the reported data: 10.6084/m9.figshare.12646277 [ABSTRACT FROM AUTHOR]

In article number, 1802820, by Jacqueline M. Cole and co‐workers, a 'design‐to‐device' strategy is employed to systematically engineer panchromatic optical absorption for dye‐sensitized solar cell applications. The cover shows how a series of algorithmically encoded forms of structure‐property relationships act as molecular engineering machinery to sift through 9431 chemicals, until a few reach the 'winning platform'; these predictions are experimentally validated. Image designed by Helen Towrie (STFC). [ABSTRACT FROM AUTHOR]