Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
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128 results for Teodoro Laino
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
- Philippe Schwaller
- Théophile Gaudin
- et al.
- 2018
- Chemical Science
Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
- Olga Nibel
- Marta Bon
- et al.
- 2017
- Journal of Physical Chemistry C
Catalysts Synthesis Procedures Extraction from Synthesis Paragraphs using Large Language Models
- Daniel Pereira Costa
- Matteo Manica
- et al.
- 2024
- ICCatalysts 2024
Language models can identify enzymatic binding sites in protein sequences
- Yves Gaetan Nana Teukam
- Loic Kwate Dassi
- et al.
- 2024
- Computational And Structural Biotechnology Journal
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- Oliver Schilter
- Daniel Pacheco Gutierrez
- et al.
- 2024
- Chemical Science
Data-driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 2022
- ChemRxiv
Machine intelligence for chemical reaction space
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2022
- WIREs Computational Molecular Science
Grand challenges on accelerating discovery in catalysis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2022
- Catalysis Today
Prediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.