Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
Date
Featured collections
Popular topics
127 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
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.
Exploring chemical space using natural language processing methodologies for drug discovery
- Hakime Öztürk
- Arzucan Özgür
- et al.
- 2020
- Drug Discovery Today