Chemical reaction networks and opportunities for machine learning

M Wen, EWC Spotte-Smith, SM Blau… - Nature Computational …, 2023 - nature.com
Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …

Converting nanotoxicity data to information using artificial intelligence and simulation

X Yan, T Yue, DA Winkler, Y Yin, H Zhu… - Chemical …, 2023 - ACS Publications
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

Structured information extraction from scientific text with large language models

J Dagdelen, A Dunn, S Lee, N Walker… - Nature …, 2024 - nature.com
Extracting structured knowledge from scientific text remains a challenging task for machine
learning models. Here, we present a simple approach to joint named entity recognition and …

Structured information extraction from complex scientific text with fine-tuned large language models

A Dunn, J Dagdelen, N Walker, S Lee… - arXiv preprint arXiv …, 2022 - arxiv.org
Intelligently extracting and linking complex scientific information from unstructured text is a
challenging endeavor particularly for those inexperienced with natural language processing …

Neural scaling of deep chemical models

NC Frey, R Soklaski, S Axelrod, S Samsi… - Nature Machine …, 2023 - nature.com
Massive scale, in terms of both data availability and computation, enables important
breakthroughs in key application areas of deep learning such as natural language …

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

K Cruse, A Trewartha, S Lee, Z Wang, H Huo, T He… - Scientific Data, 2022 - nature.com
Gold nanoparticles are highly desired for a range of technological applications due to their
tunable properties, which are dictated by the size and shape of the constituent particles …

Scirepeval: A multi-format benchmark for scientific document representations

A Singh, M D'Arcy, A Cohan, D Downey… - arXiv preprint arXiv …, 2022 - arxiv.org
Learned representations of scientific documents can serve as valuable input features for
downstream tasks without further fine-tuning. However, existing benchmarks for evaluating …

New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research

MB Stevens, M Anand, ME Kreider, EK Price… - Energy & …, 2022 - pubs.rsc.org
In this perspective, we highlight results of a research consortium devoted to advancing
understanding of oxygen reduction reaction (ORR) catalysis as a means to inform fuel cell …

A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing

P Shetty, AC Rajan, C Kuenneth, S Gupta… - npj Computational …, 2023 - nature.com
The ever-increasing number of materials science articles makes it hard to infer chemistry-
structure-property relations from literature. We used natural language processing methods to …

[HTML][HTML] The role of artificial intelligence in generating original scientific research

M Elbadawi, H Li, AW Basit, S Gaisford - International Journal of …, 2024 - Elsevier
Artificial intelligence (AI) is a revolutionary technology that is finding wide application across
numerous sectors. Large language models (LLMs) are an emerging subset technology of AI …