Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis
OPEN ACCESS
Author / Producer
Date
2023
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
OPEN ACCESS
Data
Rights / License
Abstract
Synthesis protocol exploration is paramount in catalyst discovery, yet keeping pace with rapid literature advances is increasingly time intensive. Automated synthesis protocol analysis is attractive for swiftly identifying opportunities and informing predictive models, however such applications in heterogeneous catalysis remain limited. In this proof-of-concept, we introduce a transformer model for this task, exemplified using single-atom heterogeneous catalysts (SACs), a rapidly expanding catalyst family. Our model adeptly converts SAC protocols into action sequences, and we use this output to facilitate statistical inference of their synthesis trends and applications, potentially expediting literature review and analysis. We demonstrate the model's adaptability across distinct heterogeneous catalyst families, underscoring its versatility. Finally, our study highlights a critical issue: the lack of standardization in reporting protocols hampers machine-reading capabilities. Embracing digital advances in catalysis demands a shift in data reporting norms, and to this end, we offer guidelines for writing protocols, significantly improving machine-readability. We release our model as an open-source web application, inviting a fresh approach to accelerate heterogeneous catalysis synthesis planning.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
14 (1)
Pages / Article No.
7964
Publisher
Nature
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Heterogenous catalysis; Materials for energy and catalysis
Organisational unit
03871 - Pérez-Ramírez, Javier / Pérez-Ramírez, Javier
Notes
Funding
180544 - NCCR Catalysis (phase I) (SNF)