Papers

Realtime list available via ORCID and Google Scholar.

† indicates (co-)first authorship.

  1. 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery

    Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali, Mehrad Ansari, L. Catherine Brinson, Yuan Chiang, Defne Circi, Min-Hsueh Chiu, Nathan Daelman, M. L. Evans, Abhijeet S. Gangan, Janine George, Hassan Harb, Ghazal Khalighinejad, Sartaaj Takrim Khan, Sascha Klawohn, Magdalena Lederbauer, Soroush Mahjoubi, Bernadette Mohr, Seyed Mohamad Moosavi, Aakash Naik, Aleyna Beste Ozhan, Dieter Plessers, Aritra Roy, Fabian Schöppach, Philippe Schwaller, Carla Terboven, Katharina Ueltzen, Shang Zhu, Jan Janssen, Calvin Li, Ian Foster, Ben Blaiszik
    arXiv:2505.03049 [cs.LG] (2025)
  2. Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening

    Victor Trinquet, M. L. Evans, Gian-Marco Rignanese
    arXiv:2504.01526 [cond-mat.mtrl-sci] (2025)
  3. Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

    Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera-Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Río Chanona, M. L. Evans, Jarvist M. Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok (Mimi) Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang, Kim E. Jelfs Chem. Soc. Rev. (2025)
  4. Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences

    M. L. Evans†, Gian-Marco Rignanese, David Elbert, Peter Kraus
    MRS Bulletin (in press) (2025)
  5. Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

    Yoel Zimmermann, Adib Bazgir, Zartashia Afzal, Fariha Agbere, Qianxiang Ai, Nawaf Alampara, Alexander Al-Feghali, Mehrad Ansari, Dmytro Antypov, Amro Aswad, Jiaru Bai, Viktoriia Baibakova, Devi Dutta Biswajeet, Erik Bitzek, Joshua D. Bocarsly, Anna Borisova, Andres M Bran, L. Catherine Brinson, Marcel Moran Calderon, Alessandro Canalicchio, Victor Chen, Yuan Chiang, Defne Circi, Benjamin Charmes, Vikrant Chaudhary, Zizhang Chen, Min-Hsueh Chiu, Judith Clymo, Kedar Dabhadkar, Nathan Daelman, Archit Datar, M. L. Evans, Maryam Ghazizade Fard, Giuseppe Fisicaro, Abhijeet Sadashiv Gangan, Janine George, Jose D. Cojal Gonzalez, Michael Götte, Ankur K. Gupta, Hassan Harb, Pengyu Hong, Abdelrahman Ibrahim, Ahmed Ilyas, Alishba Imran, Kevin Ishimwe, Ramsey Issa, Kevin Maik Jablonka, Colin Jones, Tyler R. Josephson, Greg Juhasz, Sarthak Kapoor, Rongda Kang, Ghazal Khalighinejad, Sartaaj Khan, Sascha Klawohn, Suneel Kuman, Alvin Noe Ladines, Sarom Leang, Magdalena Lederbauer, Sheng-Lun Mark Liao, Hao Liu, Xuefeng Liu, Stanley Lo, Sandeep Madireddy, Piyush Ranjan Maharana, Shagun Maheshwari, Soroush Mahjoubi, José A. Márquez, Rob Mills, Trupti Mohanty, Bernadette Mohr, Seyed Mohamad Moosavi, Alexander Moßhammer, Amirhossein D. Naghdi, Aakash Naik, Oleksandr Narykov, Hampus Näsström, Xuan Vu Nguyen, Xinyi Ni, Dana O'Connor, Teslim Olayiwola, Federico Ottomano, Aleyna Beste Ozhan, Sebastian Pagel, Chiku Parida, Jaehee Park, Vraj Patel, Elena Patyukova, Martin Hoffmann Petersen, Luis Pinto, José M. Pizarro, Dieter Plessers, Tapashree Pradhan, Utkarsh Pratiush, Charishma Puli, Andrew Qin, Mahyar Rajabi, Francesco Ricci, Elliot Risch, Martiño Ríos-García , Aritra Roy, Tehseen Rug, Hasan M Sayeed, Markus Scheidgen, Mara Schilling-Wilhelmi, Marcel Schloz, Fabian Schöppach, Julia Schumann, Philippe Schwaller, Marcus Schwarting, Samiha Sharlin, Kevin Shen, Jiale Shi, Pradip Si, Jennifer D'Souza, Taylor Sparks, Suraj Sudhakar, Leopold Talirz, Dandan Tang, Olga Taran, Carla Terboven, Mark Tropin, Anastasiia Tsymbal, Katharina Ueltzen, Pablo Andres Unzueta, Archit Vasan, Tirtha Vinchurkar, Trung Vo, Gabriel Vogel, Christoph Völker, Jan Weinreich, Faradawn Yang, Mohd Zaki, Chi Zhang, Sylvester Zhang, Weijie Zhang, Ruijie Zhu, Shang Zhu, Jan Janssen, Ian Foster, Ben Blaiszik
    arXiv:2411.15221 [cs.LG] (2024)
  6. Optical materials discovery and design with federated databases and machine learning

    Victor Trinquet, M. L. Evans†, Cameron J. Hargreaves, Pierre-Paul De Breuck, Gian-Marco Rignanese
    Faraday Discussions (2024)
  7. Developments and applications of the OPTIMADE API for materials discovery, design and data exchange

    M. L. Evans†, Johan Bergsma, Andrius Merkys, Casper W. Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento
    Digital Discovery, 3, 1509-1533 (2024)
  8. Jobflow: Computational Workflows Made Simple

    Andrew S. Rosen, Max Gallant, Janine George, Janosh Riebesell, Hrushikesh Sahasrabuddhe, Jimmy-Xuan Shen, Mingjian Wen, M. L. Evans, Guido Petretto, David Waroquiers, Gian-Marco Rignanese, Kristin A. Persson, Anubhav Jan, Alex M. Ganose
    Journal of Open Source Software, 9(93), 5556 (2024)
  9. Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities

    Zhiqi Wang, Yutong Gong, M. L. Evans, Yujing Yan, Shiyao Wang, Nanxi Miao, Ruiheng Zheng, Gian-Marco Rignanese, Junjie Wang
    J. Amer. Chem. Soc., 145, 48, 26412-26424 (2023)
  10. PASCal Python: A Principal Axis Strain Calculator

    Monthakan Lertkiattrakul, M. L. Evans, Matthew J. Cliffe
    Journal of Open Source Software, 8(90), 5556 (2023)
  11. 14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

    Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, M. L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Ranković, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Herck, Christoph Völker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, KJ Schmidt, Ian Foster, Andrew D. White, Ben Blaiszik
    Digital Discovery, 2, 1233-1250 (2023)
  12. Phase Transformations and Phase Segregation during Potassiation of SnxPy Anodes

    A. W. Ells, M. L. Evans, M. F. Groh, A. J. Morris, L. E. Marbella
    Chem. Mater., 34(16), 7460-7467 (2022)
  13. optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

    M. L. Evans†, C. Andersen, S. Dwaraknath, M. Scheidgen, D. Winston
    Journal of Open Source Software, 6(65), 3458 (2021)
  14. OPTIMADE: an API for exchanging materials data

    Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, M. L. Evans†, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
    Sci. Data 8, 217 (2021)
  15. Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet

    P-P. De Breuck, M. L. Evans, G-M. Rignanese
    J. Phys.: Condens. Matter, 33, 404002 (2021)
  16. matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

    M. L. Evans†, A. J. Morris
    Journal of Open Source Software, 5(54), 2563 (2020)
  17. Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries

    A. F. Harper, M. L. Evans, A. J. Morris
    Chem. Mater. 32(15), 6629-6639 (2020)
  18. Ab initio Structure Prediction Methods for Battery Materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries

    A. F. Harper, M. L. Evans, J. P. Darby, B. Karasulu, C. P. Kocer, J. R. Nelson, A. J. Morris
    Johnson Matthey Technology Review 64, 2 (2020)
  19. Sodiation and Desodiation via Helical Phosphorus Intermediates in High-Capacity Anodes for Sodium-Ion Batteries

    L. E. Marbella, M. L. Evans, M. Groh, J. N. Nelson, K. J. Griffith, A. J. Morris, C. P. Grey
    J. Am. Chem. Soc. 140, 7994-8004 (2018)
  20. Interactions between unidirectional quantized vortex rings

    T. Zhu, M. L. Evans, R. A. Brown, P. M. Walmsley, A. I. Golov
    Phys. Rev. Fluids 1, 044502 (2016)

Thesis

Crystal structure prediction for rechargeable battery anodes

M. L. Evans
University of Cambridge, PhD Thesis (2023)