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research article

Accelerated chemical science with AI

Back, Seoin
•
Aspuru-Guzik, Alan
•
Ceriotti, Michele  
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December 6, 2023
Digital Discovery

In light of the pressing need for practical materials and molecular solutions to renewable energy and health problems, to name just two examples, one wonders how to accelerate research and development in the chemical sciences, so as to address the time it takes to bring materials from initial discovery to commercialization. Artificial intelligence (AI)-based techniques, in particular, are having a transformative and accelerating impact on many if not most, technological domains. To shed light on these questions, the authors and participants gathered in person for the ASLLA Symposium on the theme of 'Accelerated Chemical Science with AI' at Gangneung, Republic of Korea. We present the findings, ideas, comments, and often contentious opinions expressed during four panel discussions related to the respective general topics: 'Data', 'New applications', 'Machine learning algorithms', and 'Education'. All discussions were recorded, transcribed into text using Open AI's Whisper, and summarized using LG AI Research's EXAONE LLM, followed by revision by all authors. For the broader benefit of current researchers, educators in higher education, and academic bodies such as associations, publishers, librarians, and companies, we provide chemistry-specific recommendations and summarize the resulting conclusions.

  • Details
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Type
research article
DOI
10.1039/d3dd00213f
Web of Science ID

WOS:001129394000001

Author(s)
Back, Seoin
Aspuru-Guzik, Alan
Ceriotti, Michele  
Gryn'ova, Ganna
Grzybowski, Bartosz
Gu, Geun Ho
Hein, Jason
Hippalgaonkar, Kedar
Hormazabal, Rodrigo
Jung, Yousung
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Date Issued

2023-12-06

Publisher

Royal Soc Chemistry

Published in
Digital Discovery
Volume

3

Issue

1

Start page

23

End page

33

Subjects

Physical Sciences

•

Technology

•

Machine

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Uncertainty

•

Chemistry

•

Experimentation

•

Visualization

•

Transformer

•

Challenges

•

Design

•

Models

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
LIAC  
FunderGrant Number

NCCR Catalysis

KIST

2021-0-01343

IITP Korea

2021-0-02068

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Available on Infoscience
February 21, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204958
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