Negative chemical data boosts language models in reaction outcome prediction
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2025
- Science Advances
Paper
Publications
8 results for Alessandra Toniato
Fueling the Digital Chemistry Revolution with Language Models
- Antonio Cardinale
- Alessandro Castrogiovanni
- et al.
- 2023
- Chimia
PaperStandardizing chemical compounds with language models
- Miruna T Cretu
- Alessandra Toniato
- et al.
- 2023
- Machine Learning: Science and Tech.
PaperQuantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
- Alessandra Toniato
- Jan P. Unsleber
- et al.
- 2023
- Digital Discovery
PaperEnhancing diversity in language based models for single-step retrosynthesis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2023
- Digital Discovery
PaperThe Role of AI in Driving the Sustainability of the Chemical Industry
- Alessandra Toniato
- Oliver Schilter
- et al.
- 2023
- Chimia
PaperGrand challenges on accelerating discovery in catalysis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2022
- Catalysis Today
PaperUnassisted noise reduction of chemical reaction datasets
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2021
- Nature Machine Intelligence
Paper