Fueling the Digital Chemistry Revolution with Language Models
- Antonio Cardinale
- Alessandro Castrogiovanni
- et al.
- 2023
- Chimia
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128 results for Teodoro Laino
Standardizing chemical compounds with language models
- Miruna T Cretu
- Alessandra Toniato
- et al.
- 2023
- Machine Learning: Science and Tech.
Quantum 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
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions
- Oliver Schilter
- Alain Vaucher
- et al.
- 2023
- Digital Discovery
Enhancing diversity in language based models for single-step retrosynthesis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2023
- Digital Discovery
The Role of AI in Driving the Sustainability of the Chemical Industry
- Alessandra Toniato
- Oliver Schilter
- et al.
- 2023
- Chimia
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