I’m a motivated materials scientist, passionate about decarbonization, sustainable energy solutions and accelerating R&D for low-carbon tech through electrochemistry, Power-to-X and AI/ML for materials discovery & design.
During my studies, I obtained experience in cleanroom and wetlab experimentation and manufacturing, as well as DFT modelling, chemical descriptors, materials screening and optimization. In particular, during my MSc thesis I optimized electrodeposition parameters for hydrogen evolution reaction (HER) catalysts. Specifically, I utilized multi-objective Bayesian Optimization (BO) to maximize the activity and stability of electrodeposited Ni-W (nickel-tungsten) alloys under various pre-cursor concentrations, current densities, temperatures, deposition times and pHs by minimizing their overpotential and overpotential difference (obtained before and after stress-testing the catalysts under various conditions).
After finishing my graduate studies, I continued that work out of deep interest in the field, and developed the same BO method through a more simplified, modular and easier-to-use platform for scientific experimentation, Ax.
Today I work at a business and engineering consultancy on deep-tech and EU-funded programmes: CCS & hydrogen technologies, manufacturing data spaces, and shipyard digitalisation. That means proposal development, technoeconomic scoping, project management, and working directly with industrial and research partners.
Alongside that, in my free time I have been diving deeper into the latest research in AI applications for materials discovery and optimization, such as self-driving labs (SDLs), machine-learning interatomic potentials (MLIPs), advanced BO & LLM use, and more, while participating in hackathons and prototyping certain apps to further advance my understanding of the field. For example:
catalyst-kg-agent — a knowledge-graph-grounded, cost-aware multi-agent system that decides when a cheap database lookup is enough and when an expensive simulation is justified, within a simulated SDL-like automated workflow; built to understand the complexities involved in automated discovery
notion-second-brain — a fully local RAG agent with hybrid retrieval, reranking, and an evaluation harness; for talking to my Notion notes offline
baybe-corrosion-inhibitors — Bayesian optimisation with BayBE to screen small-molecule corrosion inhibitors for aluminium alloys, comparing molecular encodings against random search and testing transfer learning between alloys; a hackathon project exploring how far BO can cut the number of real experiments
camel-rag — a retrieval-augmented LLM that answers natural-language questions about catalyst adsorption energies, grounded in Open Catalyst DFT data and citing the records it draws on; a hackathon project on making large catalysis datasets queryable without losing traceability
At the moment, I’m actively looking for an industrial PhD or an applied research role in AI for materials science or manufacturing in Europe.
You can find takeaways from my readings, research and projects in writing.
@article{roy2026llmhackathon,title={From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry},author={Roy, Aritra and Shen, Kevin and MacBride, Andrew and Oladipupo, Awwal and Taskeen, Mudassra and Treyde, Wojtek and Abakar, Ruaa A. E. A. and Abbas, Ahmad D. and Abdelfatah, Elsayed and Abdullahi, Abbas A. and Abyah, Seham S. and Adjmi, Chahd Rahyl and Agbere, Fariha and Aggarwal, Savyasanchi and Ahmed, Muhammad and Ahmed, Tasnim and Ajlouni, Motasem and Akke, Mattias and AlAdwan, Hussein and Alazani, Anwaar S. and Alharbi, Zahra A. and Aljulyhi, Wajd A. and AlKubaish, Mohammed A. and Almahri, Fatima A. and Almohri, Sayed A. and Alobo, David Obeh and Alouni, Mohammed and Alqahtani, Azizah S. and Alsaigh, Omar and Althagafi, Husain and Aman, Md. Aqib and Ara, Lena and Arifin and Arretche, Ignacio and Ashy, Abdulaziz and Asim, Syeda A. and Aswad, Amro and Atta, Adeel and Auer, Sören and al Azmi, Abdullah and Balogun, Toheeb and Banik, Suvo and Baibakova, Viktoriia and Baksh, Shakira A. and Bastús, Neus G. and Bayard, Christina J. and Bazgir, Adib and Beal, Louis and Biberić, Lejla and Billah, Wahid and Biswas, Ankita and Bocarsly, Joshua and Bouzidi, Montassar T. and Boydas, Esma B. and Briki, Youssef and Buchanan, Cailin and Cafiero, Mauricio and Caliste, Damien and Cao, Yi and Castañeda, Rafael E. and Chandy, Sruthy K. and Charmes, Benjamin and Chaudhuri, Shayantan and Chen, Yiming and Chen, Alexander and Chen, Jieneng and Chiu, Min-Hsueh and Circi, Defne and Contreras, Cinthya H. and Cure, Yoann and Daelman, Nathan and Dantuluri, Roshini and Davy, Thomas and Dawson, William and Didukh, Leonid and Ding, Rui and Doguwa, Aminu R. and Draxl, Claudia and Edamadaka, Sathya and Elargab, Oulaya and Ertural, Christina and Evans, Matthew L. and Fako, Edvin and Farag, Hossam and Fathurrahman, Nur A. and Fedai, Merve and Ferreira, Rodrigo P. and Fisicaro, Giuseppe and Frank, Thomas and Gaddipati, Sasi K. and Gangan, Abhijeet and Garland, Jennifer and Garrick, James and Genovese, Luigi and Ghadrdran, Maryam and Giri, Sandip and Goulet, Maxime and Goumaz, Jeremy and Gracia, Sara U. and Graham, Jacob and Graves, Gabriel and Greenman, Kevin P. and Greitemeier, Tim and Gruich, Cameron and Gu, Sophie and Guilbert, Salomé and Gundlach, Hans and Gusta, Muriel F. and Haddaoui, Mourad El and Haibel, Alexander J. and Haldar, Anubhab and Handa, Vehaan and Harb, Hassan and Harms, Nathan D. and Hasan, Abdullah Al and Hassan, Abir and He, Qiyao and Henao-Aristizábal, Andrés and Hoex, Bram and Hong, Sungil and Horvath, Alexander J. and Hossain, Md. Shaib and Huang, Yanqi and Huang, Yuqing and Hubaiev, Kostiantyn and Intal, Donald and Inzani, Katherine and Ishimwe, Kevin and Isik, Tugba and Iyer, Gopal R. and Jager, Katharina and Janssen, Jan and Jeong, Hyewon and Jirasek, Michael and Josephson, Tyler R. and Joshi, Nisarg and Kacem, Yassir Ben and Kalapurakal, Remya A. M. and Kamath, Rakesh R. and Kanagasenthinathan, Sugan and Kang, Dohun and Kantorow, Jason and Kaygisiz, Kübra and Keceli, Murat and Keya, Farhana and Khan, Muhammad U. and Khan, Sartaaj Takrim and Kim, Hyungjun and Kister, Alexander and Klawohn, Sascha and Kovacs, Collin and Krishnan, Pranav and Kryzanowski, Maurycy and Kumar, Ritesh and Kumari, Suman and Kumbhojkar, Gourav and Kuroki, Ryo and Kushwaha, Shashank and Lederbauer, Magdalena and Lee, Jaejun and Lee, Seunghan and Lee, Jeonghwan and Li, Bingcan and Li, Calvin and Li, Zhanzhao and Li, Shi and Li, Shicheng and Liu, Chengyan and Liu, Hao and Liu, Tung Yan and Liu, Yutong and Vina-Lopez, Lucia and Lortaraparsert, Chayaphol and Low, Andre K. Y. and Luxford, Saffron and Madariaga, Carlos and Magar, Rishikesh and Maharana, Piyush R. and Mallela, Rahul and Mahmud, Shoaib and Mani, Natesan and Mansoor, Umair and Mansour, Omar B. and Masschelein, Cassandra and Mastej, Kinga O. and Mathanker, Ankit and Meng, Jeffrey and Mezghani, Omran and Ming, Yidong and Mitra, Rishav and Mitsakis, Michail and Miyagishima, Matthew and Mohan, Ravikumar and Mohanraj, Naveen R. and Mohanty, Trupti and Mohr, Bernadette and Molina-Bakhos, Francisco A. and Monat, Jeremy and Moosavi, Seyed Mohamad and Mousavi, Shayan and Moussavi, Arman and Mozumber, Rubel and Mufti, Muhammad J. and Muhammed, Diyana and Munde, Ram and Munjal, Mrigi and Márquez, José A. and Nag, Shankha and Nagaro, Giacomo and Nam, Juno and Napoles-Duarte, Jose M. and Nduma, Ry and Nguyen, Xuan-Vu and Norouzi, Ebrahim and Ohiro, Oluwatosin and Okabe, Ryotaro and Ordillo, Viejay and Ozawa, Shuichiro and Pagel, Sebastian and Palmer, Daniel and Pan, Angela and Pandey, Akash and Pandit, Vivek and Pandit, Prakul and Parida, Chiku and Park, Jaehee and Park, Hyunsoo and Patel, Hemangi and Pathak, Shakul and Pattnaik, Taradutt and Patyukova, Elena and Paulson, Noah and Pendyala, Deepak S. and Pepek, Erick S. and Petersen, Martin H. and Pham, Thang D. and Phutane, Aniket and Pinky, Sabila K. and Polack, Étienne and Polasik, Alison and Politi, Maria and Pongratz, Tim and Ponugoti, Akhila and Priante, Fabio and Pruyn, Thomas Michael and Puppala, Sai S. and Qazi, Mohammad A. and Quosdorf, Heike and Rabby, Gollam and Raei, Mohammad J. and Rahman, Md. Habibur and Rahman, A. B. M. Ashikur and Rajasekaran, Subhashree and Rakib, Tawfiqur and Ramesh, Hemanth N. and Ranadive, Vrushali and Ranka, Karnamohit and Rankovic, Bojana and Ravichandran, Adwaith and Rašović, Ilija and Rigin, Sergei and Rios, Tatem and Rishi, Varun and Robinson, Victor Naden and Rodrigues, Lucas S. and Rodriguez, Oswaldo and Roy, Mahule and Roy, Diptendu and Roy, Subhas and M, Arokia Anto Royan and Rudzinski, Joseph F. and Sabih, Muhammad and Sahoo, Subramanyam and Sain, Srusti Bheem and Saliya, Thahira and Sampath, Vignesh and Sanchez, Jesus Diaz and Santos, Arthur S. S. and Satria, Muliady and Sayeed, Hasan M. and Schaarschmidt, Jörg and Schwaller, Philippe and Segal, Nofit and Senthilvel, Abhishec and Shabih, Sherjeel and Shah, Devanshu and Shahmoradi, Faezeh and Sharlin, Samiha and Sheriff, Killian and Shi, Qiuyu and Shuaibu, Abubakar D. and Siddiqua, Ayesha and Siddiqui, M. A. Shadab and Smalley, Darian and Smith, Benjamin and Sparks, Taylor D. and Speckhard, Daniel T. and Stojanovska, Elena and Subramanian, Akshay and Sun, Jiwon and Sun, Yunkai and Syed, Abdul W. and Ta, Souvik and Takahara, Izumi and Tallau, Kelly and Tang, Guannan and Tariq, Ans B. and Tay, Sui X. and Temirbay, Nurlybek and Tiwari, Surya P. and Tom, Febin and Trapier, Tajah and Trerayapiwat, Kasidet J. and Tripathi, Samanvya and Tuhaifa, Hawra H. and Unal, Mustafa and Uzair, Mohammad and Vasudevan, Vallabh and Vazquez, Estefania and Venturi, Victor and Verma, Rahul and Verma, Ashwini and Vazquez-Mayagoitia, Alvaro and Wagner, Nicholas and Wakiuchi, Araki and Wan, Hao and Wang, Liaoyaqi and Wenzel, Wolfgang and Wieczorek, Alexander and Wong, Sze H. and Wu, Yue and Xie, Tong and Yi, Andrew and Yin, Ziqi and Yuwono, Jodie A. and Zaid, Nahed A. and Zaki, Mohd and Zaman, Shehtab and Zarewa, Maimuna U. and Zehtab, Mahtab and Zhang, Baosen and Zhang, Wenyu and Zhang, Melody and Zhang, Yangfan and Zhang, Yuwen and Zhang, Runze and Zhang, Zongmin and Zhao, Huanhuan and Zheng, Yuanlong Bill and Zidani, Ramzi and Zong, Xue and Foster, Ian and Blaiszik, Ben},journal={arXiv preprint arXiv:2605.03205},year={2026},month=may,}
ChemRxiv
Bayesian Optimization Hackathon for Chemistry and Materials
Sterling Baird, Mehrad Ansari, Zartashia Afzal, and 122 more authors
The Acceleration Consortium and Merck KGaA hosted a 2-day virtual hackathon on March 27-28, 2024, bringing together scientists to explore, collaborate, and innovate in the field of Bayesian optimization for the physical sciences. Participants were encouraged to select or develop Bayesian optimization algorithms, apply them to benchmarking tasks, design new benchmarks, create instructional tutorials, and describe real-world applications. With over 100 participants across 69 academic, industry, and government organizations located in 59 cities, 19 countries, and 4 continents, this was a global event.
@article{baird2025bohackathon,title={Bayesian Optimization Hackathon for Chemistry and Materials},author={Baird, Sterling and Ansari, Mehrad and Afzal, Zartashia and Ai, Qianxiang and Al-Feghali, Alexander and Alain, Mathieu and Altamirano, Matias and Andrews, Thomas and Anker, Andy Sode and Ansari, Rija and Appiah, Samuel Ampofo and Astudillo, Raul and Azam, Ruhana and Azzouzi, Mohammed and BVS, Suneel Kumar and Blaiszik, Ben and Borisova, Anna and Bran, Andres and Cai, Pengfei and Chen, Ting-Yeh and Chong, Curtis and Corapi, Samantha and Croxall, Mark and Dovonon, Gbetondji and Duarte, Jose Manuel Napoles and Falkowski, Andrew and Fisicaro, Giuseppe and Fitzner, Martin and Gallagher, Quinn and Gaznaghi, Sabah and Genzling, Jerome and Griehl, Christoph and Griffiths, Ryan-Rhys and Guo, Taicheng and Guo, Kehan and Gupta, Nipun and Gupta, Ankur and Haddadnia, Mohammad and Han, Yuyang and Hoche, Joscha and Hopp, Alexander V. and Huang, Marko and Ijishakin, Ayodeji and Issa, Ramsey and Kang, Yeonghun and Kim, Jungtaek and Kudva, Akshay and Laplaza, Ruben and Lederbauer, Magdalena and Leong, Shi Xuan and Leu, Paul W. and Li, Viola Muning and Li, Mingxuan and Liu, Tao and Lo, Stanley and Lala, Jakub and Mamun, Osman and Melville, Owen and Mitsakis, Michail and Movassaghi, Cameron and Muthyala, Madhav Reddy and Muller, Marcel and Nan, Bozhao and Nguyen, Duc and Ongari, Daniele and Onwuli, Anthony and Ozkan, Can and Pablo-Garcia, Sergio and Pan, Elton and Panda, Ratish and Park, Sean and Park, Jaehee and Plessers, Dieter and Plotz, Tobias and Rajaonson, Ella M. and Rankovic, Bojana and Ren, Jarett and Rihana, Rim and Ruza, Jurgis and Nair, Akhil S. and Salbego, Carter and Saldivar, Erick Lopez and San, Arifin and Schenk, Christina and Schmid, Stefan P. and Schubert, Dylan and Schwaller, Philippe and Ser, Cher-Tian and Priyadarshini, Maitreyee Sharma and Shen, Yuxin and Shen, Kevin and Shi, Jiale and Sorourifar, Farshud and Sosic, Adrian and Sparks, Taylor and Spies, Jan Christopher and Strieth-Kalthoff, Felix and Sudhakar, Suraj and Sundar, Aditya and Tamburro, Alessio and Tamura, Clara and Tang, Yifeng and Tang, Dandan and Thota, Nikhil and Azadi, Mohammad Erfan Toloue Sadegh and Tom, Gary and Truong, Sang and Albornoz, Ricardo Valencia and Walter, Luis and Wang, Lawrence and Wang, Fanjin and Wang, Andrew and Wang, Yiran and Watchorn, Jeffrey and Weiser, Benjamin and Wellawatte, Geemi and Wieczorek, Alexander and Wurger, Tim and Yakavets, Ilya and Zeitler, Jakob and Zhang, Sylvester and Zhao, Yimu and Zhu, Yanqiao and Zhu, Ruijie and Zou, Yunheng},journal={ChemRxiv},year={2025},month=jun,doi={10.26434/chemrxiv-2025-dzh5z},}
