Yusuf Hamied Department of Chemistry

Dr Matthew Evans

Research Fellow

I am a Leverhulme Trust Early Career Research Fellow in the group of Professor Dame Clare Grey FRS in the Yusuf Hamied Department of Chemistry at the University of Cambridge. My research focuses on the development of the open source datalab platform and infrastructure for experimental data management in materials chemistry as a substrate for data- and AI-driven approaches to materials discovery and design.

Publications

Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities.
Z Wang, Y Gong, ML Evans, Y Yan, S Wang, N Miao, R Zheng, G-M Rignanese, J Wang
Journal of the American Chemical Society
(2023)
145
(doi: 10.1021/jacs.3c10538)
PASCal Python: A Principal Axis Strain Calculator
M Lertkiattrakul, ML Evans, MJ Cliffe
The Journal of Open Source Software
(2023)
8
(doi: 10.21105/joss.05556)
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon †
KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, S Bringuier, LC Brinson, K Choudhary, D Circi, S Cox, WA de Jong, ML Evans, N Gastellu, J Genzling, MV Gil, AK Gupta, Z Hong, A Imran, S Kruschwitz, A Labarre, J Lála, T Liu, S Ma, S Majumdar, GW Merz, N Moitessier, E Moubarak, B Mouriño, B Pelkie, M Pieler, MC Ramos, B Ranković, SG Rodriques, JN Sanders, P Schwaller, M Schwarting, J Shi, B Smit, BE Smith, J Van Herck, C Völker, L Ward, S Warren, B Weiser, S Zhang, X Zhang, GA Zia, A Scourtas, KJ Schmidt, I Foster, AD White, B Blaiszik
Digit Discov
(2023)
2
(doi: 10.1039/d3dd00113j)
Crystal structure prediction for rechargeable battery anodes
ML Evans
(2023)
(doi: 10.17863/CAM.104811)
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, S Bringuier, LC Brinson, K Choudhary, D Circi, S Cox, WAD Jong, ML Evans, N Gastellu, J Genzling, MV Gil, AK Gupta, Z Hong, A Imran, S Kruschwitz, A Labarre, J Lála, T Liu, S Ma, S Majumdar, GW Merz, N Moitessier, E Moubarak, B Mouriño, B Pelkie, M Pieler, MC Ramos, B Ranković, SG Rodriques, JN Sanders, P Schwaller, M Schwarting, J Shi, B Smit, BE Smith, JV Herck, C Völker, L Ward, S Warren, B Weiser, S Zhang, X Zhang, GA Zia, A Scourtas, KJ Schmidt, I Foster, AD White, B Blaiszik
(2023)
Phase Transformations and Phase Segregation during Potassiation of Sn x P y Anodes.
AW Ells, ML Evans, MF Groh, AJ Morris, LE Marbella
Chem Mater
(2022)
34
(doi: 10.1021/acs.chemmater.2c01570)
optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs
M Evans, C Andersen, S Dwaraknath, M Scheidgen, Á Fekete, D Winston
Journal of Open Source Software
(2021)
6
(doi: 10.21105/joss.03458)
OPTIMADE, an API for exchanging materials data.
CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ML Evans, Á Fekete, A Gopakumar, S Gražulis, A Merkys, F Mohamed, C Oses, G Pizzi, G-M Rignanese, M Scheidgen, L Talirz, C Toher, D Winston, R Aversa, K Choudhary, P Colinet, S Curtarolo, D Di Stefano, C Draxl, S Er, M Esters, M Fornari, M Giantomassi, M Govoni, G Hautier, V Hegde, MK Horton, P Huck, G Huhs, J Hummelshøj, A Kariryaa, B Kozinsky, S Kumbhar, M Liu, N Marzari, AJ Morris, AA Mostofi, KA Persson, G Petretto, T Purcell, F Ricci, F Rose, M Scheffler, D Speckhard, M Uhrin, A Vaitkus, P Villars, D Waroquiers, C Wolverton, M Wu, X Yang
Sci Data
(2021)
8
(doi: 10.1038/s41597-021-00974-z)
Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet
P-P De Breuck, ML Evans, G-M Rignanese
J Phys Condens Matter
(2021)
33
(doi: 10.1088/1361-648X/ac1280)
The OPTIMADE Specification
C Andersen, R Armiento, E Blokhin, G Conduit, S Dwaraknath, M Evans, A Fekete, A Gopakumar, S Gražulis, V Hegde, M Horton, S Kumbhar, N Marzari, A Merkys, F Mohamed, A Morris, C Oses, G Pizzi, T Purcell, G-M Rignanese, M Scheffler, M Scheidgen, L Talirz, C Toher, M Uhrin, D Winston, C Wolverton
(2020)
(doi: 10.17863/CAM.59903)

Research Group

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me388@cam.ac.uk
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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