| 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, ... Digital discovery 2 (5), 1233-1250, 2023 | 224 | 2023 |
| GAUCHE: a library for Gaussian processes in chemistry RR Griffiths, L Klarner, H Moss, A Ravuri, S Truong, Y Du, S Stanton, ... Advances in Neural Information Processing Systems 36, 76923-76946, 2023 | 81 | 2023 |
| Bayesian optimization for chemical reactions J Guo, B Ranković, P Schwaller Chimia 77 (1/2), 31-38, 2023 | 69 | 2023 |
| Bayesian optimisation for additive screening and yield improvements–beyond one-hot encoding B Ranković, RR Griffiths, HB Moss, P Schwaller Digital Discovery 3 (4), 654-666, 2024 | 39* | 2024 |
| BoChemian: Large language model embeddings for Bayesian optimization of chemical reactions B Ranković, P Schwaller NeurIPS 2023 Workshop on Adaptive Experimental Design and Active Learning in …, 2023 | 15 | 2023 |
| A holistic data-driven approach to synthesis predictions of colloidal nanocrystal shapes L Zaza, B Rankovic, P Schwaller, R Buonsanti Journal of the American Chemical Society 147 (7), 6116-6125, 2025 | 9* | 2025 |
| examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon. Digit Discov, 2, 1233–1250 KM Jablonka, Q Ai, A Al‑Feghali, S Badhwar, JD Bocarsly, AM Bran, ... | 8 | 14 |
| GOLLuM: Gaussian Process Optimized LLMs--Reframing LLM Finetuning through Bayesian Optimization B Ranković, P Schwaller arXiv preprint arXiv:2504.06265, 2025 | 4 | 2025 |
| Automated Essay Scoring in Foreign Language Students Based on Deep Contextualised Word Representations B Ranković, S Smirnow, M Jaggi, M Tomasik LAK20, 2020 | 2 | 2020 |
| Bayesian optimization hackathon for chemistry and materials S Baird, M Ansari, Z Afzal, Q Ai, A Al-Feghali, M Alain, M Altamirano, ... | 1 | 2025 |
| Large language models as uncertainty-calibrated optimizers for experimental discovery B Ranković, RR Griffiths, P Schwaller arXiv e-prints, 2025 | 1 | 2025 |
| Digital Discovery B Ranković, P Schwaller | | 2024 |
| 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon A Imran, M Schwarting, KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, ... RSC, 2023 | | 2023 |
| Supplementary Information–Bayesian Optimization for Chemical Reactions J Guo, B Rankovic, P Schwaller | | |
