An automatic end-to-end chemical synthesis development platform powered by large language models DOI Creative Commons
Yixiang Ruan,

Chenyin Lu,

Ning Xu

et al.

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

Published: Nov. 23, 2024

The rapid emergence of large language model (LLM) technology presents promising opportunities to facilitate the development synthetic reactions. In this work, we leveraged power GPT-4 build an LLM-based reaction framework (LLM-RDF) handle fundamental tasks involved throughout chemical synthesis development. LLM-RDF comprises six specialized agents, including Literature Scouter, Experiment Designer, Hardware Executor, Spectrum Analyzer, Separation Instructor, and Result Interpreter, which are pre-prompted accomplish designated tasks. A web application with as backend was built allow chemist users interact automated experimental platforms analyze results via natural language, thus, eliminating need for coding skills ensuring accessibility all chemists. We demonstrated capabilities in guiding end-to-end process copper/TEMPO catalyzed aerobic alcohol oxidation aldehyde reaction, literature search information extraction, substrate scope condition screening, kinetics study, optimization, scale-up product purification. Furthermore, LLM-RDF's broader applicability versability validated on various three distinct reactions (SNAr photoredox C-C cross-coupling heterogeneous photoelectrochemical reaction). rise offers new advancing synthesis. Here, authors developed copilot design

Language: Английский

Self-Driving Laboratories for Chemistry and Materials Science DOI Creative Commons
Gary Tom, Stefan P. Schmid, Sterling G. Baird

et al.

Chemical Reviews, Journal Year: 2024, Volume and Issue: 124(16), P. 9633 - 9732

Published: Aug. 13, 2024

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through automation experimental workflows, along with autonomous planning, SDLs hold potential to greatly accelerate research in chemistry and materials discovery. This review provides in-depth analysis state-of-the-art SDL technology, its applications across various disciplines, implications for industry. additionally overview enabling technologies SDLs, including their hardware, software, integration laboratory infrastructure. Most importantly, this explores diverse range domains where have made significant contributions, from drug discovery science genomics chemistry. We provide a comprehensive existing real-world examples different levels automation, challenges limitations associated each domain.

Language: Английский

Citations

39

Challenges and Future Perspectives in Photocatalysis: Conclusions from an Interdisciplinary Workshop DOI Creative Commons
Sebastian B. Beil, Sylvestre Bonnet, Carla Casadevall

et al.

JACS Au, Journal Year: 2024, Volume and Issue: 4(8), P. 2746 - 2766

Published: Aug. 8, 2024

Photocatalysis is a versatile and rapidly developing field with applications spanning artificial photosynthesis, photo-biocatalysis, photoredox catalysis in solution or supramolecular structures, utilization of abundant metals organocatalysts, sustainable synthesis, plastic degradation. In this Perspective, we summarize conclusions from an interdisciplinary workshop young principal investigators held at the Lorentz Center Leiden March 2023. We explore how diverse fields within photocatalysis can benefit one another. delve into intricate interplay between these subdisciplines, by highlighting unique challenges opportunities presented each multidisciplinary approach drive innovation lead to solutions for future. Advanced collaboration knowledge exchange across domains further enhance potential photocatalysis. Artificial photosynthesis has become promising technology solar fuel generation, instance, via water splitting CO

Language: Английский

Citations

17

Account of doping photocatalyst for water splitting DOI
Wenjian Fang, Jiawei Yan, Zhidong Wei

et al.

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION), Journal Year: 2024, Volume and Issue: 60, P. 1 - 24

Published: May 1, 2024

Language: Английский

Citations

16

Autonomous mobile robots for exploratory synthetic chemistry DOI Creative Commons

Tianwei Dai,

Sriram Vijayakrishnan, Filip Szczypiński

et al.

Nature, Journal Year: 2024, Volume and Issue: 635(8040), P. 890 - 897

Published: Nov. 6, 2024

Abstract Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making 1,2 . Most autonomous involve bespoke equipment 3–6 , and reaction outcomes are often assessed using a single, hard-wired characterization technique 7 Any algorithms 8 must then operate narrow range of data 9,10 By contrast, manual experiments tend to draw on wider instruments characterize products, decisions rarely taken based one measurement alone. Here we show that synthesis laboratory be integrated into an by mobile robots 11–13 make human-like way. Our modular workflow combines robots, platform, liquid chromatography–mass spectrometer benchtop nuclear magnetic resonance spectrometer. This allows share existing human researchers without monopolizing it or requiring extensive redesign. A heuristic decision-maker processes the orthogonal data, selecting successful reactions take forward automatically checking reproducibility any screening hits. We exemplify approach three areas structural diversification chemistry, supramolecular host–guest chemistry photochemical synthesis. strategy is particularly suited exploratory yield multiple potential as for assemblies, where also extend method function assay evaluating binding properties.

Language: Английский

Citations

16

Scaling up of photocatalytic systems for large-scale hydrogen generation DOI
Mani Preeyanghaa, Sulakshana Shenoy,

Prince J. J. Sagayaraj

et al.

Applied Physics Reviews, Journal Year: 2025, Volume and Issue: 12(1)

Published: Jan. 10, 2025

Scaling up photocatalytic systems for large-scale hydrogen generation holds transformative potential sustainable energy but faces significant technical and economic challenges in transitioning from lab-scale experiments to industrial applications. This review delves into recent innovations that drive progress this field, including advanced materials developed improved efficiency stability, as well innovative reactor designs optimize light capture reactant flow. It also examines practical strategies the integration of these with renewable sources, focusing on their scalability cost-effectiveness. Key addressed include mass transport limitations, utilization, catalyst longevity, accompanied by emerging solutions aim overcome hurdles. The comprehensively explores intersection technological advancements feasibility, emphasizing environmental considerations necessary implementation production. Emphasizing most developments strategic approaches, outlines a pathway advancing technologies.

Language: Английский

Citations

3

Impact of modeling and simulation on pharmaceutical process development DOI Creative Commons
Junu Kim, Kozue Okamura, Mohamed Rami Gaddem

et al.

Current Opinion in Chemical Engineering, Journal Year: 2025, Volume and Issue: 47, P. 101093 - 101093

Published: Jan. 27, 2025

Language: Английский

Citations

2

Robust Covalent Organic Frameworks for Photosynthesis of H2O2: Advancements, Challenges and Strategies DOI

Jiehui Hao,

Yanqi Tang,

Jiafu Qu

et al.

Small, Journal Year: 2024, Volume and Issue: 20(44)

Published: July 6, 2024

Abstract Since 2020, covalent organic frameworks (COFs) are emerging as robust catalysts for the photosynthesis of hydrogen peroxide (H 2 O ), benefiting from their distinct advantages. However, current efficiency H production and solar‐to‐chemical energy conversion (SCC) remain suboptimal due to various constraints in reaction mechanism. Therefore, there is an imperative propose improvement strategies accelerate development this system. This comprehensive review delineates recent advances, challenges, utilizing COFs photocatalytic production. It explores fundamentals challenges (e.g., oxygen (O ) mass transfer rate, adsorption capacity, response sunlight, electron‐hole separation efficiency, charge selectivity, desorption) associated with process, well advantages, applications, classification, preparation purpose. Various enhance performance highlighted. The aims stimulate further advancements discusses potential prospects, application areas field.

Language: Английский

Citations

14

A Slug Flow Platform with Multiple Process Analytics Facilitates Flexible Reaction Optimization DOI Creative Commons
Florian Wagner, Peter Sagmeister, Clemens E. Jusner

et al.

Advanced Science, Journal Year: 2024, Volume and Issue: 11(13)

Published: Jan. 25, 2024

Abstract Flow processing offers many opportunities to optimize reactions in a rapid and automated manner, yet often requires relatively large quantities of input materials. To combat this, the use flexible slug flow reactor, equipped with two analytical instruments, for low‐volume optimization experiments are reported. A Buchwald–Hartwig amination toward drug olanzapine, 6 independent optimizable variables, is optimized using three different approaches: self‐optimization, design experiments, kinetic modeling. These approaches complementary provide differing information on reaction: pareto optimal operating points, response surface models, mechanistic respectively. The results achieved <10% material that would be required standard operation. Finally, chemometric model built utilizing data handling subsequent validation demonstrate good agreement between reactor (larger scale) reactor.

Language: Английский

Citations

13

Chemical Synthesis of Human Proteoforms and Application in Biomedicine DOI Creative Commons
Huasong Ai, Man Pan, Lei Liu

et al.

ACS Central Science, Journal Year: 2024, Volume and Issue: 10(8), P. 1442 - 1459

Published: July 22, 2024

Limited understanding of human proteoforms with complex posttranslational modifications and the underlying mechanisms poses a major obstacle to research on health disease. This Outlook discusses opportunities challenges

Language: Английский

Citations

12

Artificial Intelligence (AI) for Sustainable Resource Management and Chemical Processes DOI Creative Commons
Milad Kamkar, Kevin C. Leonard, Ivet Ferrer

et al.

ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(8), P. 2924 - 2926

Published: Feb. 26, 2024

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTArtificial Intelligence (AI) for Sustainable Resource Management and Chemical ProcessesMilad KamkarMilad KamkarMore by Milad Kamkarhttps://orcid.org/0000-0002-6822-7370, Kevin C. LeonardKevin LeonardMore Leonardhttps://orcid.org/0000-0002-0172-3150, Ivet FerrerIvet FerrerMore Ferrerhttps://orcid.org/0000-0002-4568-4843, Say Chye Joachim LooSay LooMore Loohttps://orcid.org/0000-0001-5300-1275, Elizabeth J. BiddingerElizabeth BiddingerMore Biddingerhttps://orcid.org/0000-0003-3616-1108, Dean BradyDean BradyMore Bradyhttps://orcid.org/0000-0002-4815-1030, Danielle Julie CarrierDanielle CarrierMore Carrierhttps://orcid.org/0000-0003-3322-4660, Nicholas GathergoodNicholas GathergoodMore Gathergoodhttps://orcid.org/0000-0002-9398-9799, Hongxian HanHongxian HanMore Hanhttps://orcid.org/0000-0002-2522-1817, Ive HermansIve HermansMore Hermanshttps://orcid.org/0000-0001-6228-9928, King Kuok Mimi HiiKing HiiMore Hiihttps://orcid.org/0000-0002-1163-0505, Bing Joe HwangBing HwangMore Hwanghttps://orcid.org/0000-0002-3873-2149, Watson LohWatson LohMore Lohhttps://orcid.org/0000-0002-8049-3321, Michael A. R. MeierMichael MeierMore Meierhttps://orcid.org/0000-0002-4448-5279, Andrew MarrAndrew MarrMore Marrhttps://orcid.org/0000-0001-6798-0582, Graham N. NewtonGraham NewtonMore Newtonhttps://orcid.org/0000-0003-2246-4466, Wil V. Srubar IIIWil Srubar, IIIMore IIIhttps://orcid.org/0000-0001-8226-2458, Ning YanNing YanMore Yanhttps://orcid.org/0000-0003-3371-1709, KC TamMichael TamMore Tamhttps://orcid.org/0000-0002-7603-5635, Jingwen ChenJingwen ChenMore Chenhttps://orcid.org/0000-0002-5756-3336, Audrey H. MooresAudrey MooresMore Mooreshttps://orcid.org/0000-0003-1259-913X, Bala SubramaniamBala SubramaniamMore Subramaniamhttps://orcid.org/0000-0001-5361-1954, Peter LicencePeter LicenceMore Licencehttps://orcid.org/0000-0003-2992-0153, Julio F. SerranoJulio SerranoMore Serranohttps://orcid.org/0000-0002-7803-808XCite this: ACS Chem. Eng. 2024, 12, 8, 2924–2926Publication Date (Web):February 26, 2024Publication History Received2 February 2024Published online26 inissue 26 2024https://doi.org/10.1021/acssuschemeng.4c01004Copyright © 2024 American Society. This publication is available under these Terms of Use. Request reuse permissions free to access through this site. Learn MoreArticle Views954Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated reflect usage leading up last few days.Citations number other articles citing article, calculated Crossref daily. Find more information about citation counts.The Altmetric Attention Score a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail (1 MB) Get e-AlertscloseSUBJECTS:Chemical engineering industrial chemistry,Environmental modeling,Green chemistry,Materials,Sustainability e-Alerts

Language: Английский

Citations

11