Suivre
Théophile Gaudin
Théophile Gaudin
AI & Chemoinformatics Research Engineer
Adresse e-mail validée de exscientia.co.uk
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Citée par
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Année
Molecular transformer: A model for uncertainty-calibrated chemical reaction prediction.
P Schwaller, T Laino, T Gaudin, P Bolgar, CA Hunter, C Bekas
ACS Central Science, 2019
9502019
“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
Chemical science 9 (28), 6091-6098, 2018
4512018
A comprehensive discovery platform for organophosphorus ligands for catalysis
T Gensch, G dos Passos Gomes, P Friederich, E Peters, T Gaudin, ...
Journal of the American Chemical Society 144 (3), 1205-1217, 2022
2132022
SELFIES and the future of molecular string representations
M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ...
Patterns 3 (10), 2022
1502022
Delocalized, asynchronous, closed-loop discovery of organic laser emitters
F Strieth-Kalthoff, H Hao, V Rathore, J Derasp, T Gaudin, NH Angello, ...
Science 384 (6697), eadk9227, 2024
472024
Routescore: punching the ticket to more efficient materials development
M Seifrid, RJ Hickman, A Aguilar-Granda, C Lavigne, J Vestfrid, TC Wu, ...
ACS Central Science 8 (1), 122-131, 2022
182022
Augmenting Polymer Datasets by Iterative Rearrangement
S Lo, M Seifrid, T Gaudin, A Aspuru-Guzik
Journal of Chemical Information and Modeling 63 (14), 4266-4276, 2023
102023
Exploring the chemical space without bias: data-free molecule generation with DQN and SELFIES
T Gaudin, A Nigam, A Aspuru-Guzik
Second NIPS’19 Workshop on Machine Learning and the Physical Sciences, 2019
32019
Algorithms for Self-Driving Labs
T Gaudin
University of Toronto (Canada), 2023
22023
Fuelling the Digital Chemistry Revolution with Language Models: Sandmeyer Award 2022
A Cardinale, A Castrogiovanni, T Gaudin, J Geluykens, T Laino, M Manica, ...
Chimia 77 (7/8), 484-488, 2023
12023
" Found in Translation": A deeper analysis of neural machine translation models for chemical reaction prediction
P Schwaller, T Gaudin, D Lanyi, C Bekas, T Laino
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
12018
Leap: molecular synthesisability scoring with intermediates
A Calvi, T Gaudin, D Miketa, D Sydow, L Wilbraham
arXiv preprint arXiv:2403.13005, 2024
2024
Learning Discrete Neural Reaction Class to Improve Retrosynthesis Prediction
T Gaudin, Y Wu, R Pollice, A Garg, A Aspuru-Guzik
2021
Automated generation of benchmark sets guided by a Bayesian decision maker
C Stein, J Proppe, T Gaudin, R Hickman, M Head-Gordon, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
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