Negative chemical data boosts language models in reaction outcome prediction
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2025
- Science Advances
Paper
Publications
148 results for Teodoro Laino
Foundation models for materials discovery – current state and future directions
- Edward O. Pyzer-Knapp
- Matteo Manica
- et al.
- 2025
- npj Computational Materials
ReviewIntegrating genetic algorithms and language models for enhanced enzyme design
- Yves Gaetan Nana Teukam
- Federico Zipoli
- et al.
- 2025
- Briefings in Bioinformatics
PaperUnraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
- Marvin Alberts
- Oliver Schilter
- et al.
- 2024
- NeurIPS 2024
Conference paperLanguage models can identify enzymatic binding sites in protein sequences
- Yves Gaetan Nana Teukam
- Loïc Kwate Dassi
- et al.
- 2024
- Computational And Structural Biotechnology Journal
PaperTransforming The Hybrid Cloud for Emerging AI Workloads
- Deming Chen
- Alaa Youssef
- et al.
- 2024
- arXiv
PaperLeveraging infrared spectroscopy for automated structure elucidation
- Marvin Alberts
- Teodoro Laino
- et al.
- 2024
- Communications Chemistry
PaperQuantum-centric supercomputing for materials science: A perspective on challenges and future directions
- Yuri Alexeev
- Maximilian Amsler
- et al.
- 2024
- Future Generation Computer Systems
PaperHarnessing negative data for enhancing model learning in chemistry
- Alessandra Toniato
- Mara Graziani
- et al.
- 2024
- ACS Fall 2024
Invited talkBalancing Computational Chemistry's Green Potential With Its Environmental Impact
- Oliver Schilter
- Teodoro Laino
- et al.
- 2024
- ACS Fall 2024
Talk