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Philippe Schwaller
Philippe Schwaller
Assistant Professor, Laboratory of Artificial Chemical Intelligence - EPFL
Verified email at epfl.ch - Homepage
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Cited by
Year
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
16072018
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
7412019
“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
3922018
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
2892020
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
2162021
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
2102021
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
1732021
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
1512020
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
1442020
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
1402023
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
1122020
SELFIES and the future of molecular string representations
S Barthel, M Krenn, Q Ai, N Carson, A Frei, NC Frey, P Friederich, ...
Patterns, 2022
85*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
822022
Reaction classification and yield prediction using the differential reaction fingerprint DRFP
D Probst, P Schwaller, JL Reymond
Digital discovery 1 (2), 91-97, 2022
822022
Leveraging large language models for predictive chemistry
KM Jablonka, P Schwaller, A Ortega-Guerrero, B Smit
Nature Machine Intelligence, 1-9, 2024
61*2024
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
612021
Predicting enzymatic reactions with a molecular transformer
D Kreutter, P Schwaller, JL Reymond
Chemical science 12 (25), 8648-8659, 2021
552021
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
412021
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
382023
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
372023
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