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T. Laino · SciRah

Researcher profile · Semantic Scholar

T. Laino

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T. Laino — researcher profile on SciRah

h-index: 37
Works: 122
Citations: 11K

Most-cited papers

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
T. Kühne, M. Iannuzzi, M. Del Ben, V. Rybkin +35 more
2020Journal of Chemical Physics3,895 citations Open access
Semantic Scholar
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
P. Schwaller, T. Laino, Théophile Gaudin, P. Bolgar +3 more
2018ACS Central Science1,081 citations Open access
Semantic Scholar
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
Edward O. Pyzer-Knapp, J. Pitera, P. Staar, Seiji Takeda +5 more
2022npj Computational Materials479 citations Open access
Semantic Scholar
Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes.
M. Treier, C. Pignedoli, T. Laino, R. Rieger +3 more
2011Nature Chemistry398 citations
Semantic Scholar
Mapping the space of chemical reactions using attention-based neural networks
P. Schwaller, Daniel Probst, A. Vaucher, Vishnu H. Nair +3 more
2020Nature Machine Intelligence343 citations Open access
Semantic Scholar
“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
P. Schwaller, Théophile Gaudin, D. Lanyi, C. Bekas +1 more
2017Chemical Science336 citations Open access
Semantic Scholar
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
P. Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair +5 more
2020Chemical Science295 citations Open access
Semantic Scholar
Prediction of chemical reaction yields using deep learning
P. Schwaller, A. Vaucher, T. Laino, J. Reymond
2020Machine Learning: Science and Technology267 citations Open access
Semantic Scholar
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
P. Schwaller, Benjamin Hoover, J. Reymond, H. Strobelt +1 more
2021Science Advances249 citations Open access
Semantic Scholar
Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations
K. Meier, T. Laino, A. Curioni
2014241 citations
Semantic Scholar
Automated extraction of chemical synthesis actions from experimental procedures
A. Vaucher, F. Zipoli, Joppe Geluykens, Vishnu H. Nair +2 more
2019Nature Communications190 citations Open access
Semantic Scholar
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
G. Pesciullesi, P. Schwaller, T. Laino, J. Reymond
2020Nature Communications165 citations Open access
Semantic Scholar
Unifying Molecular and Textual Representations via Multi-task Language Modelling
Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, O. Winther +2 more
2023International Conference on Machine Learning143 citations
Semantic Scholar
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
Hakime Öztürk, Arzucan Özgür, P. Schwaller, T. Laino +1 more
2020Drug Discovery Today143 citations Open access
Semantic Scholar
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Yuri Alexeev, Maximilian Amsler, Marco Antonio Barroca, Sanzio Bassini +124 more
2023Future generations computer systems134 citations Open access
Semantic Scholar
Machine intelligence for chemical reaction space
P. Schwaller, A. Vaucher, Rubén Laplaza, Charlotte Bunne +3 more
2022WIREs Computational Molecular Science117 citations Open access
Semantic Scholar
Biocatalysed synthesis planning using data-driven learning
Daniel Probst, Matteo Manica, Yves Gaetan Nana Teukam, Alessandro Castrogiovanni +2 more
2022Nature Communications108 citations Open access
Semantic Scholar
Mechanisms of propylene glycol and triacetin pyrolysis.
T. Laino, Christian Tuma, P. Moor, E. Martin +2 more
2012Journal of Physical Chemistry A108 citations Open access
Semantic Scholar
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
Vijil Chenthamarakshan, Payel Das, Samuel C. Hoffman, H. Strobelt +7 more
2020Neural Information Processing Systems83 citations
Semantic Scholar
Inferring experimental procedures from text-based representations of chemical reactions
A. Vaucher, P. Schwaller, Joppe Geluykens, Vishnu H. Nair +2 more
2020Nature Communications78 citations Open access
Semantic Scholar
A revisited picture of the mechanism of glycerol dehydration.
T. Laino, Christian Tuma, A. Curioni, E. Jochnowitz +1 more
2011Journal of Physical Chemistry A78 citations
Semantic Scholar
Leveraging infrared spectroscopy for automated structure elucidation
Marvin Alberts, T. Laino, A. Vaucher
2024Communications Chemistry74 citations Open access
Semantic Scholar
Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis
M. Suvarna, A. Vaucher, S. Mitchell, T. Laino +1 more
2023Nature Communications57 citations Open access
Semantic Scholar
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet, Valéry Weber +1 more
2019Journal of Materials Chemistry A57 citations Open access
Semantic Scholar
A new piece in the puzzle of lithium/air batteries: computational study on the chemical stability of propylene carbonate in the presence of lithium peroxide.
T. Laino, A. Curioni
2012Chemistry57 citations
Semantic Scholar
Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups.
Hiroko Satoh, S. Manabe, Yukishige Ito, H. Lüthi +2 more
2011Journal of the American Chemical Society53 citations Open access
Semantic Scholar
Simulating Diffusion Properties of Solid‐State Electrolytes via a Neural Network Potential: Performance and Training Scheme
Aris Marcolongo, Tobias Binninger, F. Zipoli, T. Laino
2019ChemSystemsChem45 citations Open access
Semantic Scholar
Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2
Jannis Born, Matteo Manica, Joris Cadow, Greta Markert +6 more
2021Machine Learning: Science and Technology38 citations Open access
Semantic Scholar
Unbiasing Retrosynthesis Language Models with Disconnection Prompts
Amol Thakkar, A. Vaucher, A. Byekwaso, P. Schwaller +2 more
2023ACS Central Science36 citations Open access
Semantic Scholar
Unassisted noise reduction of chemical reaction datasets
A. Toniato, P. Schwaller, Antonio Cardinale, Joppe Geluykens +1 more
2021Nature Machine Intelligence36 citations Open access
Semantic Scholar
Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: screening solvents for Li–air batteries
T. Laino, A. Curioni
201331 citations Open access
Semantic Scholar
Roadmap for transforming heterogeneous catalysis with artificial intelligence
Hongliang Xin, John R. Kitchin, N. López, Neil M. Schweitzer +18 more
2026Nature Catalysis30 citations Open access
Semantic Scholar
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
P. Schwaller, A. Vaucher, T. Laino, J. Reymond
202027 citations Open access
Semantic Scholar
Data-driven Chemical Reaction Prediction and Retrosynthesis.
Vishnu H. Nair, P. Schwaller, T. Laino
2019Chimia (Basel)26 citations Open access
Semantic Scholar
Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice.
G. Murdachaew, C. Mundy, G. Schenter, T. Laino +1 more
2011Journal of Physical Chemistry A26 citations Open access
Semantic Scholar
Characterization of Vanadium Species in Mixed Chloride–Sulfate Solutions: An Ab Initio Metadynamics Study
M. Bon, T. Laino, A. Curioni, M. Parrinello
201625 citations Open access
Semantic Scholar
Language models can identify enzymatic binding sites in protein sequences
Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst +2 more
2024Computational and Structural Biotechnology Journal24 citations Open access
Semantic Scholar
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis.
Fabio J. Oldenburg, M. Bon, D. Perego, D. Polino +3 more
2018Physical Chemistry, Chemical Physics - PCCP23 citations
Semantic Scholar
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay.
Valéry Weber, T. Laino, A. Pozdneev, Irina Fedulova +1 more
2015Journal of Chemical Theory and Computation23 citations
Semantic Scholar
Unassisted Noise-Reduction of Chemical Reactions Data Sets
A. Toniato, P. Schwaller, Antonio Cardinale, Joppe Geluykens +1 more
202021 citations Open access
Semantic Scholar
Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer.
S. Manabe, Hiroko Satoh, J. Hutter, H. Lüthi +2 more
2014Chemistry21 citations Open access
Semantic Scholar
Improved coarse-grained model for molecular-dynamics simulations of water nucleation.
F. Zipoli, T. Laino, S. Stolz, E. Martin +2 more
2013Journal of Chemical Physics20 citations
Semantic Scholar
Negative chemical data boosts language models in reaction outcome prediction
A. Toniato, A. Vaucher, T. Laino, Mara Graziani
2025Science Advances18 citations Open access
Semantic Scholar
Predicting polymerization reactions via transfer learning using chemical language models
B. S. Ferrari, Matteo Manica, Ronaldo Giro, T. Laino +1 more
2023npj Computational Materials18 citations Open access
Semantic Scholar
Language models in molecular discovery
Nikita Janakarajan, Tim Erdmann, Sarath Swaminathan, T. Laino +1 more
2023arXiv.org17 citations Open access
Semantic Scholar
Enhancing diversity in language based models for single-step retrosynthesis
A. Toniato, A. Vaucher, P. Schwaller, T. Laino
2023Digital Discovery17 citations Open access
Semantic Scholar
The Role of AI in Driving the Sustainability of the Chemical Industry.
A. Toniato, Oliver Schilter, T. Laino
2023Chimia (Basel)17 citations Open access
Semantic Scholar
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy
P. Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair +5 more
2019arXiv.org17 citations Open access
Semantic Scholar
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium–Sulfur Batteries
Valéry Weber, T. Laino, A. Curioni, T. Eckl +3 more
201517 citations
Semantic Scholar
Prediction of Phase Diagrams and Associated Phase Structural Properties
F. Zipoli, Victor Viterbo, Oliver Schilter, L. Kahle +1 more
2022Industrial & Engineering Chemistry Research15 citations Open access
Semantic Scholar

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