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

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 Discuss
(2025)
256
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
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
Digit Discov
(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
Journal of the American Chemical Society
(2023)
145

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