Teodoro Laino - researchr alias

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Viewing Publication 1 - 16 from 16

2023

Unifying Molecular and Textual Representations via Multi-task Language ModellingDimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, Matteo Manica. icml 2023: 6140-6157 [doi]

Standardizing chemical compounds with language modelsMiruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin A Debabeche, Teodoro Laino, Alain C. Vaucher. mlst, 4(3):35014, September 2023. [doi]

2021

Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2Jannis Born, Matteo Manica, Joris Cadow, Greta Markert, Nil Adell Mill, Modestas Filipavicius, Nikita Janakarajan, Antonio Cardinale, Teodoro Laino, María Rodríguez Martínez. mlst, 2(2):25024, 2021. [doi]

Neural Machine Translation for Conditional Generation of Novel ProceduresJoppe Geluykens, Sandra Mitrovic, Carlos Ortega Vázquez, Teodoro Laino, Alain C. Vaucher, Jochen De Weerdt. hicss 2021: 1-10 [doi]

Mapping the space of chemical reactions using attention-based neural networksPhilippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond. natmi, 3(2):144-152, 2021. [doi]

Prediction of chemical reaction yields using deep learningPhilippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond. mlst, 2(1):15016, 2021. [doi]

Unassisted noise reduction of chemical reaction datasetsAlessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino. natmi, 3(6):485-494, 2021. [doi]

2020

2018

Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursorsF. Zipoli, M. Hijazi, Riccardo Petraglia, Valéry Weber, Teodoro Laino. ibmrd, 62(6), 2018. [doi]

2016

2015

The adaptive buffered force QM/MM method in the CP2K and AMBER software packagesLetif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein. jcc, 36(9):633-648, 2015. [doi]

2014

Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q SupercomputerValery Weber, Costas Bekas, Teodoro Laino, Alessandro Curioni, Adam Bertsch, Scott Futral. ipps 2014: 735-744 [doi]

2013

Early experiences with scientific applications on the IBM Blue Gene/Q supercomputerSadaf R. Alam, Constantine Bekas, Hans Boettiger, Alessandro Curioni, Gilles Fourestey, Willi Homberg, Michael Knobloch, Teodoro Laino, Thilo Maurer, Bernd Mohr, Dirk Pleiter, Arwed Schiller, Thomas C. Schulthess, V. Weber. ibmrd, 57(1/2):14, 2013. [doi]

2005

Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategyDaniele Passerone, Teodoro Laino. cphysics, 169(1-3):305-308, 2005. [doi]

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