Teodoro Laino

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · The Journal of Chemical Physics · 2020 · 3.7K citations · Full text

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

Philippe Schwaller, Théophile Gaudin, Dávid Lányi et al. · Chemical Science · 2018 · 461 citations · Full text

Structured Prediction, Engineering, Machine Learning +20

Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes

Matthias Treier, Carlo A. Pignedoli, Teodoro Laino et al. · Nature Chemistry · 2010 · 448 citations

Materials Science, Graphene Nanomeshes, Chemical Engineering +10

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo et al. · Chemical Science · 2020 · 427 citations · Full text

Hyper-graph Exploration Strategy, Engineering, Machine Learning +13

Accelerating materials discovery using artificial intelligence, high performance computing and robotics

Edward O. Pyzer‐Knapp, Jed W. Pitera, Peter Staar et al. · npj Computational Materials · 2022 · 345 citations · Full text

Artificial Intelligence, Materials Science, Technology +14