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

Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
V Trinquet, ML Evans, G-M Rignanese
Journal of Materials Chemistry C
(2025)
13
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Y Zimmermann, A Bazgir, Z Afzal, F Agbere, Q Ai, N Alampara, A Al-Feghali, M Ansari, D Antypov, A Aswad, J Bai, V Baibakova, DD Biswajeet, E Bitzek, JD Bocarsly, A Borisova, AM Bran, LC Brinson, MM Calderon, A Canalicchio, V Chen, Y Chiang, D Circi, B Charmes, V Chaudhary, Z Chen, M-H Chiu, J Clymo, K Dabhadkar, N Daelman, A Datar, WAD Jong, ML Evans, MG Fard, G Fisicaro, AS Gangan, J George, JDC Gonzalez, M Götte, AK Gupta, H Harb, P Hong, A Ibrahim, A Ilyas, A Imran, K Ishimwe, R Issa, KM Jablonka, C Jones, TR Josephson, G Juhasz, S Kapoor, R Kang, G Khalighinejad, S Khan, S Klawohn, S Kuman, AN Ladines, S Leang, M Lederbauer, Sheng-Lun, Liao, H Liu, X Liu, S Lo, S Madireddy, PR Maharana, S Maheshwari, S Mahjoubi, JA Márquez, R Mills, T Mohanty, B Mohr, SM Moosavi, A Moßhammer, AD Naghdi, A Naik, O Narykov, H Näsström, XV Nguyen, X Ni, D O'Connor, T Olayiwola, F Ottomano, AB Ozhan, S Pagel, C Parida, J Park, V Patel, E Patyukova, MH Petersen, L Pinto, JM Pizarro, D Plessers, T Pradhan, U Pratiush, C Puli, A Qin, M Rajabi, F Ricci, E Risch, M Ríos-García, A Roy, T Rug, HM Sayeed, M Scheidgen, M Schilling-Wilhelmi, M Schloz, F Schöppach, J Schumann, P Schwaller, M Schwarting, S Sharlin, K Shen, J Shi, P Si, J D'Souza, T Sparks, S Sudhakar, L Talirz, D Tang, O Taran, C Terboven, M Tropin, A Tsymbal, K Ueltzen, PA Unzueta, A Vasan, T Vinchurkar, T Vo, G Vogel, C Völker, J Weinreich, F Yang, M Zaki, C Zhang, S Zhang, W Zhang, R Zhu, S Zhu, J Janssen, C Li, I Foster, B Blaiszik
(2024)
Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences
ML Evans, G-M Rignanese, D Elbert, P Kraus
(2024)
Optical materials discovery and design with federated databases and machine learning
V Trinquet, ML Evans, CJ Hargreaves, P-PD Breuck, G-M Rignanese
(2024)
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
ML Evans, J Bergsma, A Merkys, CW Andersen, OB Andersson, D Beltrán, E Blokhin, TM Boland, R Castañeda Balderas, K Choudhary, A Díaz Díaz, R Domínguez García, H Eckert, K Eimre, ME Fuentes Montero, AM Krajewski, JJ Mortensen, JM Nápoles Duarte, J Pietryga, J Qi, FDJ Trejo Carrillo, A Vaitkus, J Yu, A Zettel, PB de Castro, J Carlsson, TFT Cerqueira, S Divilov, H Hajiyani, F Hanke, K Jose, C Oses, J Riebesell, J Schmidt, D Winston, C Xie, X Yang, S Bonella, S Botti, S Curtarolo, C Draxl, LE Fuentes Cobas, A Hospital, Z-K Liu, MAL Marques, N Marzari, AJ Morris, SP Ong, M Orozco, KA Persson, KS Thygesen, C Wolverton, M Scheidgen, C Toher, GJ Conduit, G Pizzi, S Gražulis, G-M Rignanese, R Armiento
Digital discovery
(2024)
3
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
ML Evans, J Bergsma, A Merkys, CW Andersen, OB Andersson, D Beltrán, E Blokhin, TM Boland, RC Balderas, K Choudhary, AD Díaz, RD García, H Eckert, K Eimre, MEF Montero, AM Krajewski, JJ Mortensen, JMN Duarte, J Pietryga, J Qi, FDJT Carrillo, A Vaitkus, J Yu, A Zettel, PBD Castro, J Carlsson, TFT Cerqueira, S Divilov, H Hajiyani, F Hanke, K Jose, C Oses, J Riebesell, J Schmidt, D Winston, C Xie, X Yang, S Bonella, S Botti, S Curtarolo, C Draxl, LEF Cobas, A Hospital, Z-K Liu, MAL Marques, N Marzari, AJ Morris, SP Ong, M Orozco, KA Persson, KS Thygesen, C Wolverton, M Scheidgen, C Toher, GJ Conduit, G Pizzi, S Gražulis, G-M Rignanese, R Armiento
(2024)
Jobflow: Computational Workflows Made Simple
AS Rosen, M Gallant, J George, J Riebesell, H Sahasrabuddhe, J-X Shen, M Wen, ML Evans, G Petretto, D Waroquiers, G-M Rignanese, KA Persson, A Jain, AM Ganose
Journal of Open Source Software
(2024)
9
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
J Am Chem Soc
(2023)
145
PASCal Python: A Principal Axis Strain Calculator
M Lertkiattrakul, ML Evans, MJ Cliffe
Journal of Open Source Software
(2023)
8
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

Research Group

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