The Role of AI in Driving the Sustainability of the Chemical Industry
- Alessandra Toniato
- Oliver Schilter
- et al.
- 2023
- Chimia
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136 results for Teodoro Laino
Tools for Synthesis Planning, Automation, and Analytical Data Analysis
- Miruna Cretu
- Marvin Alberts
- et al.
- 2023
- Chimia
Prediction of Phase Diagrams and Associated Phase Structural Properties
- Federico Zipoli
- Victor Viterbo
- et al.
- 2022
- Ind. Eng. Chem. Res.
Data-driven molecular design for discovery and synthesis of novel ligands: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- Machine Learning: Science and Tech.
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
"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
Language models can identify enzymatic binding sites in protein sequences
- Yves Gaetan Nana Teukam
- Loïc Kwate Dassi
- et al.
- 2024
- Computational And Structural Biotechnology Journal
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
- Yuri Alexeev
- Maximilian Amsler
- et al.
- 2024
- Future Generation Computer Systems