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
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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
Enhancing foundation models for scientific discovery via multimodal knowledge graph representations
- 2025
- Journal of Web Semantics
Foundation models for the electric power grid
- Hendrik F. Hamann
- Blazhe Gjorgiev
- et al.
- 2024
- Joule
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
- Flaviano Della Pia
- Andrea Zen
- et al.
- 2024
- Journal of Chemical Physics
Single-microglia transcriptomic transition network-based prediction and real-world patient data validation identifies ketorolac as a repurposable drug for Alzheimer's disease
- Jielin Xu
- Wenqiang Song
- et al.
- 2024
- Alzheimer's and Dementia
Introduction to machine learning potentials for atomistic simulations
- Fabian Thiemann
- Niamh O’neill
- et al.
- 2024
- Journal of Physics Condensed Matter
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