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

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery.
Y Zimmermann, A Bazgir, A Al-Feghali, M Ansari, J Bocarsly, LC Brinson, Y Chiang, D Circi, M-H Chiu, N Daelman, ML Evans, AS Gangan, J George, H Harb, G Khalighinejad, S Takrim Khan, S Klawohn, M Lederbauer, S Mahjoubi, B Mohr, S Mohamad Moosavi, A Naik, A Beste Ozhan, D Plessers, A Roy, F Schöppach, P Schwaller, C Terboven, K Ueltzen, Y Wu, S Zhu, J Janssen, C Li, I Foster, B Blaiszik
Mach Learn Sci Technol
(2025)
6
Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences
ML Evans, G-M Rignanese, D Elbert, P Kraus
MRS Bulletin
(2025)
50
Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.
AM Mroz, AR Basford, F Hastedt, IS Jayasekera, I Mosquera-Lois, R Sedgwick, PJ Ballester, JD Bocarsly, E Antonio Del Río Chanona, ML Evans, JM Frost, AM Ganose, RL Greenaway, K Kuok Mimi Hii, Y Li, R Misener, A Walsh, D Zhang, KE Jelfs
Chem Soc Rev
(2025)
54
Discovering structure-property correlations: general discussion
AS Anker, A Aspuru-Guzik, C Ben Mahmoud, S Bennett, KR Briling, A Changiarath, S Chong, CM Collins, AI Cooper, D Crusius, KK Darmawan, B Das, N David, GM Day, VL Deringer, F Duarte, A Eardley-Brunt, ML Evans, R Evans, I Fairlamb, BA Franklin, J Frey, AM Ganose, M Goulding, R Hafizi, M Hakkennes, N Hickey, G James, KE Jelfs, AV Kalikadien, V Kapil, Z Koczor-Benda, F Krammer, HJ Kulik, V Kumar, C Kuttner, E Lam, Y Lou, E Mante, J Martin, AM Mroz, T Nematiaram, CWP Pare, S Patra, J Proudfoot, B Ruscic, MR Ryder, K Sakaushi, J Saßmannshausen, BM Savoie, N Schneider, P Schwaller, BB Skjelstad, W Sun, FT Szczypiński, S Torrisi, K Ueltzen, S Vishnoi, A Walsh, X Wang, C Wilson, R Wu, J Zeitler
Faraday discussions
(2025)
256
Optical materials discovery and design with federated databases and machine learning.
V Trinquet, ML Evans, CJ Hargreaves, P-P De Breuck, G-M Rignanese
Faraday Discussions
(2025)
256
Discovering synthesis targets: general discussion
AS Anker, A Aspuru-Guzik, T Bechtel, F Bigi, KR Briling, B Das, N David, GM Day, VL Deringer, M Dyer, A Eardley-Brunt, ML Evans, R Evans, BA Franklin, AM Ganose, J George, M Goulding, N Hickey, G James, AV Kalikadien, V Kapil, HJ Kulik, V Kumar, C Kuttner, E Lam, M Lederbauer, Y Lou, J Martin, A Marulanda Bran, M Mathea, CJ Pickard, B Ruscic, MR Ryder, V Sabanza Gil, P Schwaller, MHS Segler, W Sun, S Tanovic, W Treyde, A Walsh, R Wu
Faraday Discuss
(2025)
256
Discovering trends in big data: general discussion.
RV Albornoz, D Antypov, G Blanke, I Borges, A Marulanda Bran, J Cheung, CM Collins, N David, GM Day, VL Deringer, C Draxl, A Eardley-Brunt, ML Evans, I Fairlamb, K Fieseler, BA Franklin, J George, J Grundy, J Johal, AV Kalikadien, V Kapil, L Kotopanov, V Kumar, C Kuttner, M Lederbauer, AC Ojeda-Porras, J Pang, M Parkes, M Pemberton, B Ruscic, MR Ryder, K Sakaushi, G Saleh, BM Savoie, P Schwaller, BB Skjelstad, W Sun, T Taniguchi, CR Taylor, S Torrisi, S Vishnoi, A Walsh, R Wu
Faraday Discuss
(2025)
256
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
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
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
The Journal of Open Source Software
(2024)
9

Research Group

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