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RESEARCH PAPER · Angewandte Chemie International Edition · 2023

Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use

Clara Patricia Marshall, Julia Schumann, Annette Trunschke

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Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and UseOriginalLanguage models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis68Interconnected Digital Solutions to Accelerate Modeling of the Reaction Kinetics in Catalysis9Advancing catalysis research through FAIR data principles implemented in a local data infrastructure – a case study of an automated test reactor12Generating knowledge graphs through text mining of catalysis research related literature13Roadmap on Data-Centric Materials Science0MonteCat: A Basin-Hopping-Inspired Catalyst Descriptor Search Algorithm for Machine Learning Models6Roadmap on Data-Centric Materials Science1Roadmap on Data-Centric Materials Science2Embracing data science in catalysis research117Data Analytics for Catalysis Predictions: Are We Ready Yet?5Roadmap on data-centric materials science27Redefining the Stability of Water Oxidation Electrocatalysts: Insights from Materials Databases and Machine Learning7Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems9Energy Maps of Complex Catalyst Surfaces1From Understanding of Catalyst Functioning toward Controlling Selectivity in CO2 Hydrogenation to Higher Hydrocarbons over Fe-Based Catalysts16CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence0CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence2Unifying thermochemistry concepts in computational heterogeneous catalysis13Digitalisation of catalytic processes for sustainable production of biobased chemicals and exploration of wider chemical space8Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis48A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces17Using machine learning to guide the synthesis of supported palladium catalysts with desired palladium dispersion6Data engineering for AI applications in energetic materials4Unlocking the future of materials science: key insights from the DCTMD workshop2Data as a Key Resource in Catalysis: A Community Account7FAIR Data and the Future of Scholarly Communication0Toward efficient reporting for catalytic methane reforming data: a framework and review for standardized scientific data reporting1Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions4Synthesis methods, network selection, catalytic mechanism, and stability challenges of silver, gold, palladium, nickel, and cobalt nanoparticles: A review0Enabling open and FAIR catalysis data with standardized data structures3Optimizing aromatics yield-selectivity trade-off in zeolite-catalyzed biomass fast pyrolysis using machine learning0Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design0Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation0Data as the Backbone of Artificial Intelligence: Insights from Heterogeneous Catalysis0From affinity to kinetics: SPR as the analytical backbone of AI-driven drug discovery0Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts0Computational and Data‐Driven Strategies for Lignocellulosic Biomass Valorization: From Multiscale Modeling to Digitalized Biorefinery Design0

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  1. Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis

    Nature Communications · 2023-12-02

    Manu Suvarna, Alain C. Vaucher, Sharon Mitchell, Teodoro Laino, Javier Pérez‐Ramírez

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  2. Interconnected Digital Solutions to Accelerate Modeling of the Reaction Kinetics in Catalysis

    ChemCatChem · 2023-12-15

    Rinu Chacko, Hendrik Goßler, Sofia Angeli, Olaf Deutschmann

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  3. Advancing catalysis research through FAIR data principles implemented in a local data infrastructure – a case study of an automated test reactor

    Catalysis Science & Technology · 2024-01-01

    Abdulrhman Moshantaf, Michael Wesemann, Simeon D. Beinlich, Heinz Junkes, Julia Schumann, Barış Alkan, Pierre Kube, Clara Patricia Marshall, Nils Pfister, Annette Trunschke

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  4. Generating knowledge graphs through text mining of catalysis research related literature

    Catalysis Science & Technology · 2024-01-01

    Alexander S. Behr, Diana Chernenko, Dominik Koßmann, Arjun Neyyathala, Schirin Hanf, Stephan A. Schunk, Norbert Kockmann

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  5. Roadmap on Data-Centric Materials Science

    ChemRxiv · 2024-02-14

    Matthias Scheffler

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  6. MonteCat: A Basin-Hopping-Inspired Catalyst Descriptor Search Algorithm for Machine Learning Models

    Journal of Chemical Information and Modeling · 2024-02-22

    Fernando Garcia‐Escobar, Toshiaki Taniike, KEISUKE G. TAKAHASHI

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  7. Roadmap on Data-Centric Materials Science

    ChemRxiv · 2024-02-29

    Matthias Scheffler, Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal Kumar Giri, Anton Gladyshev, Pawan Goyal, Jason R. Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad Sarkari Khorrami, Christoph T. Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew James Logsdail, Zhongwei Lu, Phuc Luong, Andreas Marek A, Florian Merz, Jaber Rezaei Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel Francis Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, Rui Patrick Xian, Yiyu Y. Yao, Junqi Yin, Meng Zhao

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  8. Roadmap on Data-Centric Materials Science

    ChemRxiv · 2024-02-29

    Matthias Scheffler, Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal Kumar Giri, Anton Gladyshev, Pawan Goyal, Jason R. Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad Sarkari Khorrami, Christoph T. Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew James Logsdail, Zhongwei Lu, Phuc Luong, Andreas Marek A, Florian Merz, Jaber Rezaei Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel Francis Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, Rui Patrick Xian, Yiyu Y. Yao, Junqi Yin, Meng Zhao

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  9. Embracing data science in catalysis research

    Nature Catalysis · 2024-04-23

    Manu Suvarna, Javier Pérez‐Ramírez

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  10. Data Analytics for Catalysis Predictions: Are We Ready Yet?

    ACS Catalysis · 2024-05-08

    Difan Zhang, Brett A. Smith, Haiyi Wu, Manh‐Thuong Nguyen, Roger J. Rousseau, Vassiliki‐Alexandra Glezakou

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  11. Roadmap on data-centric materials science

    Modelling and Simulation in Materials Science and Engineering · 2024-05-17

    Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal Kumar Giri, Anton Gladyshev, Pawan Goyal, Jason R. Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad Sarkari Khorrami, Christoph T. Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew James Logsdail, Zhongwei Lu, Phuc Luong, Andreas Marek A, Florian Merz, Jaber Rezaei Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel Francis Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, Rui Patrick Xian, Yiyu Y. Yao, Junqi Yin, Meng Zhao, Matthias Scheffler

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  12. Redefining the Stability of Water Oxidation Electrocatalysts: Insights from Materials Databases and Machine Learning

    ACS Materials Letters · 2024-06-10

    Raúl A. Márquez, Erin Elizabeth Oefelein, Thuy Vy Le, Kenta Kawashima, Lettie A. Smith, Charles Buddie Mullins

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  13. Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems

    Computers & Chemical Engineering · 2024-06-29

    Markus Grimm, Sébastien Paul, Pierre Chainais

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  14. Energy Maps of Complex Catalyst Surfaces

    ACS Catalysis · 2024-08-07

    Andrey Tarasov, Sabine Wrabetz, Jutta Kröhnert, Frank Rosowski, Robert Schlögl, Annette Trunschke

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  15. From Understanding of Catalyst Functioning toward Controlling Selectivity in CO2 Hydrogenation to Higher Hydrocarbons over Fe-Based Catalysts

    Accounts of Materials Research · 2024-09-17

    Qingxin Yang, Evgenii V. Kondratenko

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  16. CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence

    Angewandte Chemie · 2024-10-21

    Giulia Bellini, Gregor Koch, Frank Girgsdies, Jinhu Dong, Spencer J. Carey, Olaf Timpe, Gudrun Auffermann, Matthias Scheffler, Robert Schlögl, Lucas Foppa, Annette Trunschke

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  17. CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence

    Angewandte Chemie International Edition · 2024-10-21

    Giulia Bellini, Gregor Koch, Frank Girgsdies, Jinhu Dong, Spencer J. Carey, Olaf Timpe, Gudrun Auffermann, Matthias Scheffler, Robert Schlögl, Lucas Foppa, Annette Trunschke

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  18. Unifying thermochemistry concepts in computational heterogeneous catalysis

    Chemical Society Reviews · 2024-11-29

    Bjarne Kreitz, Gabriel Sabença Gusmão, Dingqi Nai, Sushree Jagriti Sahoo, Andrew A. Peterson, David H. Bross, Claude Franklin Goldsmith, Andrew James Medford

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  19. Digitalisation of catalytic processes for sustainable production of biobased chemicals and exploration of wider chemical space

    Catalysis Science & Technology · 2025-01-01

    Firdaus Parveen, Anna Grace Slater

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  20. Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis

    Nature Catalysis · 2025-01-29

    Christoph Scheurer, Karsten Reuter

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  21. A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

    ACS Catalysis · 2025-04-21

    Ricardo A. García Cárcamo, Jiexin Shi, Ali Estejab, Tianjun Xie, Sanchari Bhattacharjee, Sayani Biswas, Cameron J. Bodenschatz, Xiuting Chen, Manish Maurya, Xiaohong Zhang, Rachel B. Getman

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  22. Using machine learning to guide the synthesis of supported palladium catalysts with desired palladium dispersion

    Journal of Catalysis · 2025-04-29

    Kubra Tiras, Burcu Oral, Nazlınur Koparipek-Arslan, Sıla Alemdar, Ramazan Yıldırım, Alper Uzun

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  23. Data engineering for AI applications in energetic materials

    FirePhysChem · 2025-11-01

    Xiaowei Zang, Quan Feng, Peng Zhu, Yinghua Ye, Ruiqi Shen

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  24. Unlocking the future of materials science: key insights from the DCTMD workshop

    Journal of Materials Informatics · 2025-11-04

    Rika Kobayashi, Roger D. Amos, T. Daniel Crawford, Hongxia Hao, Yi Liu, Turab Lookman, Rampi Ramprasad, Matthias Scheffler, Hong Wang, Tong‐Yi Zhang

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  25. Data as a Key Resource in Catalysis: A Community Account

    ChemCatChem · 2025-12-01

    Pedro S.F. Mendes, Núria López, Sandip De, Rebecca Fushimi, Ramazan Yıldırım, Annette Trunschke

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  26. FAIR Data and the Future of Scholarly Communication

    Global Journal of Medical and Clinical Case Reports · 2026-01-08

    Anup Basnet Chetry, Sushma Thapa, Dharmaraj Thapa, Youbaraj Poudel

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  27. Toward efficient reporting for catalytic methane reforming data: a framework and review for standardized scientific data reporting

    npj Computational Materials · 2026-01-13

    I H. Salim, Abdallah Sofiane Berrouk

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  28. Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions

    Current Opinion in Chemical Engineering · 2026-02-17

    Andrew James Medford, Todd N. Whittaker, Bjarne Kreitz, David W. Flaherty, John Kitchin

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  29. Synthesis methods, network selection, catalytic mechanism, and stability challenges of silver, gold, palladium, nickel, and cobalt nanoparticles: A review

    Next Nanotechnology · 2026-03-24

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  30. Enabling open and FAIR catalysis data with standardized data structures

    Nature Catalysis · 2026-03-27

    Julia Schumann, Hampus Näsström, M Götte, Lauri Himanen, Abdulrhman Moshantaf, Markus Scheidgen, José A Márquez, Claudia Draxl, Annette Trunschke

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  31. Optimizing aromatics yield-selectivity trade-off in zeolite-catalyzed biomass fast pyrolysis using machine learning

    Chemical Engineering Journal · 2026-06-02

    Manu Suvarna, Zihao Zhang, Qingxin Yang

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  32. Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design

    ACS Applied Energy Materials · 2026-06-25

    Balaraman Vedhanarayanan, Abhinav S. Raman, K. C. Seetha Lakshmi

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  33. Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation

    Chemical Reviews · 2026-07-20

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  34. Data as the Backbone of Artificial Intelligence: Insights from Heterogeneous Catalysis

    ACS Catalysis · 2026-08-10

    Dongjae Shin, Ruchika Mahajan, Zan Lian, Jake A. Heinlein, Matteo Cargnello, Christopher J. Tassone, Kirsten T. Winther

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  35. From affinity to kinetics: SPR as the analytical backbone of AI-driven drug discovery

    TrAC Trends in Analytical Chemistry · 2026-08-13

    Yuna Hwang, Jeongeun Kim, Ji Beom Ko, Yaewon Han, Yongju Kim, Kwan Hyi Lee, Sunbok Jang

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  36. Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts

    Green Energy & Environment · 2026-09-01

    Linlin Sun, Xiaoshuo Liu, Ding Qianghua, Linda Zhang, Di Zhang, Piao Ma, Zhaoxin Wan, Jiayu Peng, Wenqiang Yang, Ang Cao, Weijie Yang, Hui Li

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  37. Computational and Data‐Driven Strategies for Lignocellulosic Biomass Valorization: From Multiscale Modeling to Digitalized Biorefinery Design

    Advanced Science · 2026-09-27

    Bello Abdullahi Umar, Jiaxian Zheng, Xiangfeng Lin, Hongwu Liao, Haoqian Xu, Yufei Huang, Zaharaddeen Nasiru Garba, Adamu Uzairu, Weiwei Zhao, Zhanhui Yuan

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