| 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 | 1598 | 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 | 739 | 2019 |
| “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 | 391 | 2018 |
| 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 | 288 | 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 | 214 | 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 | 209 | 2021 |
| 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 | 173 | 2021 |
| 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 | 150 | 2020 |
| 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 | 143 | 2020 |
| Chemcrow: Augmenting large-language models with chemistry tools AM Bran, S Cox, O Schilter, C Baldassari, AD White, P Schwaller arXiv preprint arXiv:2304.05376, 2023 | 138 | 2023 |
| 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 | 112 | 2020 |
| SELFIES and the future of molecular string representations S Barthel, M Krenn, Q Ai, N Carson, A Frei, NC Frey, P Friederich, ... Patterns, 2022 | 84* | 2022 |
| Reaction classification and yield prediction using the differential reaction fingerprint DRFP D Probst, P Schwaller, JL Reymond Digital discovery 1 (2), 91-97, 2022 | 83 | 2022 |
| 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 | 82 | 2022 |
| Inferring experimental procedures from text-based representations of chemical reactions AC Vaucher, P Schwaller, J Geluykens, VH Nair, A Iuliano, T Laino Nature communications 12 (1), 2573, 2021 | 61 | 2021 |
| Leveraging large language models for predictive chemistry KM Jablonka, P Schwaller, A Ortega-Guerrero, B Smit Nature Machine Intelligence, 1-9, 2024 | 59* | 2024 |
| Predicting enzymatic reactions with a molecular transformer D Kreutter, P Schwaller, JL Reymond Chemical science 12 (25), 8648-8659, 2021 | 55 | 2021 |
| Unassisted noise reduction of chemical reaction datasets A Toniato, P Schwaller, A Cardinale, J Geluykens, T Laino Nature Machine Intelligence 3 (6), 485-494, 2021 | 41 | 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 | 36 | 2023 |
| 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 | 36 | 2023 |
Teodoro LainoIBM Research ZurichVerified email at zurich.ibm.com
