Language models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
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128 results for Teodoro Laino
Unveiling the Secrets of 1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- Oliver Schilter
- Marvin Alberts
- et al.
- 2023
- NeurIPS 2023
Unbiasing Retrosynthesis Language Models with Disconnection Prompts
- Amol Thakkar
- Alain Vaucher
- et al.
- 2023
- ACS Central Science
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
- Edward O. Pyzer-Knapp
- Jed W. Pitera
- et al.
- 2022
- npj Computational Materials
Biocatalysed synthesis planning using data-driven learning
- Daniel Probst
- Matteo Manica
- et al.
- 2022
- Nature Communications
Inferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications
Unassisted noise reduction of chemical reaction datasets
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2021
- Nature Machine Intelligence
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
- Giorgio Pesciullesi
- Philippe Schwaller
- et al.
- 2020
- Nature Communications
Automated extraction of chemical synthesis actions from experimental procedures
- Alain C. Vaucher
- Federico Zipoli
- et al.
- 2020
- Nature Communications
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
- Philippe Schwaller
- Teodoro Laino
- et al.
- 2019
- ACS Central Science