Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis

Nano Today, Journal Year: 2023, Volume and Issue: 49, P. 101802 - 101802

Published: March 10, 2023

Language: Английский

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ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: June 3, 2024

Abstract ChatMOF is an artificial intelligence (AI) system that built to predict and generate metal-organic frameworks (MOFs). By leveraging a large-scale language model (GPT-4, GPT-3.5-turbo, GPT-3.5-turbo-16k), extracts key details from textual inputs delivers appropriate responses, thus eliminating the necessity for rigid formal structured queries. The comprised of three core components (i.e., agent, toolkit, evaluator) it forms robust pipeline manages variety tasks, including data retrieval, property prediction, structure generations. shows high accuracy rates 96.9% searching, 95.7% predicting, 87.5% generating tasks with GPT-4. Additionally, successfully creates materials user-desired properties natural language. study further explores merits constraints utilizing large models (LLMs) in combination database machine learning material sciences showcases its transformative potential future advancements.

Language: Английский

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Unconventional mechanical and thermal behaviours of MOF CALF-20

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: April 16, 2024

Abstract CALF-20 was recently identified as a benchmark sorbent for CO 2 capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed general-purpose machine-learned potential (MLP) MOF framework that predicts thermodynamic and mechanical of structure finite temperatures within first-principles accuracy. Interestingly, demonstrated to exhibit both negative area compression thermal expansion. Most strikingly, upon application tensile strain along [001] direction, shown display distinct two-step elastic deformation behaviour, unlike typical MOFs undergo plastic after elasticity. Furthermore, fracture up 27% direction room temperature comparable glasses. These abnormal make attractive material flexible stretchable electronics sensors.

Language: Английский

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The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

ACS Central Science, Journal Year: 2024, Volume and Issue: 10(5), P. 923 - 941

Published: May 1, 2024

Direct air capture (DAC) of CO

Language: Английский

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Generative AI and process systems engineering: The next frontier

Computers & Chemical Engineering, Journal Year: 2024, Volume and Issue: 187, P. 108723 - 108723

Published: May 9, 2024

Language: Английский

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