| Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ... Nature nanotechnology 13 (3), 246-252, 2018 | 2078 | 2018 |
| Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction P Schwaller, T Laino, T Gaudin, P Bolgar, C Bekas, AA Lee 2019 ACS central science / 2018 NeurIPS Workshop on Machine Learning for …, 2019 | 1283 | 2019 |
| Augmenting large language models with chemistry tools A M. Bran, S Cox, O Schilter, C Baldassari, AD White, P Schwaller Nature Machine Intelligence, 1-11, 2024 | 1088* | 2024 |
| “Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models P Schwaller*, T Gaudin*, D Lanyi, C Bekas, T Laino 2018 Chemical science / 2017 NeurIPS Workshop on Machine Learning for …, 2018 | 541 | 2018 |
| Leveraging large language models for predictive chemistry KM Jablonka, P Schwaller, A Ortega-Guerrero, B Smit Nature Machine Intelligence 6 (2), 161-169, 2024 | 491* | 2024 |
| Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ... Chemical science 11 (12), 3316-3325, 2020 | 462 | 2020 |
| Prediction of chemical reaction yields using deep learning P Schwaller, AC Vaucher, T Laino, JL Reymond Machine Learning: Science and Technology 2 (1), 015016, 2021 | 418 | 2021 |
| Mapping the Space of Chemical Reactions using Attention-Based Neural Networks P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ... 2021 Nature Machine Intelligence / 2019 NeurIPS Workshop on Machine Learning …, 2021 | 406 | 2021 |
| Artificial intelligence for natural product drug discovery MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ... Nature Reviews Drug Discovery 22 (11), 895-916, 2023 | 346 | 2023 |
| Extraction of organic chemistry grammar from unsupervised learning of chemical reactions P Schwaller, B Hoover, JL Reymond, H Strobelt, T Laino Science Advances 7 (15), eabe4166, 2021 | 310 | 2021 |
| Humanity's last exam L Phan, A Gatti, Z Han, N Li, J Hu, H Zhang, CBC Zhang, M Shaaban, ... arXiv preprint arXiv:2501.14249, 2025 | 306 | 2025 |
| SELFIES and the future of molecular string representations S Barthel, M Krenn, Q Ai, N Carson, A Frei, NC Frey, P Friederich, ... Patterns, 2022 | 254* | 2022 |
| Automated extraction of chemical synthesis actions from experimental procedures AC Vaucher, F Zipoli, J Geluykens, VH Nair, P Schwaller, T Laino Nature Communications 11 (1), 2041-1723, 2020 | 240 | 2020 |
| 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 | 223 | 2023 |
| Transfer learning enables the molecular transformer to predict regio-and stereoselective reactions on carbohydrates G Pesciullesi*, P Schwaller*, T Laino, JL Reymond Nature Communications 11 (1), 1-8, 2020 | 216 | 2020 |
| Reaction classification and yield prediction using the differential reaction fingerprint DRFP D Probst, P Schwaller, JL Reymond Digital discovery 1 (2), 91-97, 2022 | 195 | 2022 |
| Exploring chemical space using natural language processing methodologies for drug discovery H Öztürk, A Özgür, P Schwaller, T Laino, E Ozkirimli Drug Discovery Today 25 (4), 689-705, 2020 | 195 | 2020 |
| Machine learning-aided generative molecular design Y Du, AR Jamasb, J Guo, T Fu, C Harris, Y Wang, C Duan, P Liò, ... Nature Machine Intelligence 6 (6), 589-604, 2024 | 177 | 2024 |
| Machine intelligence for chemical reaction space P Schwaller, AC Vaucher, R Laplaza, C Bunne, A Krause, C Corminboeuf, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1604, 2022 | 151 | 2022 |
| A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ... Nature Chemistry, 1-8, 2025 | 133* | 2025 |
Teodoro LainoIBM Research ZurichVerified email at zurich.ibm.com
