Teodoro Laino

According to our database, Teodoro Laino authored at least 24 papers between 2005 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Standardizing chemical compounds with language models.

Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin A Debabeche, Teodoro Laino, Alain C. Vaucher

Mach. Learn. Sci. Technol., September, 2023

Language models in molecular discovery.

Nikita Janakarajan, Tim Erdmann, Sarath Swaminathan, Teodoro Laino, Jannis Born

CoRR, 2023

Unifying Molecular and Textual Representations via Multi-task Language Modelling.

Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, Matteo Manica

Proceedings of the International Conference on Machine Learning, 2023

2021

Unassisted noise reduction of chemical reaction datasets.

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

Nat. Mach. Intell., 2021

Mapping the space of chemical reactions using attention-based neural networks.

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Nat. Mach. Intell., 2021

Prediction of chemical reaction yields using deep learning.

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Mach. Learn. Sci. Technol., 2021

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, Nil Adell Mill, Modestas Filipavicius, Nikita Janakarajan, Antonio Cardinale, Teodoro Laino, María Rodríguez Martínez

Mach. Learn. Sci. Technol., 2021

Unassisted Noise Reduction of Chemical Reaction Data Sets.

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

CoRR, 2021

Neural Machine Translation for Conditional Generation of Novel Procedures.

Joppe Geluykens, Sandra Mitrovic, Carlos Ortega Vázquez, Teodoro Laino, Alain C. Vaucher, Jochen De Weerdt

Proceedings of the 54th Hawaii International Conference on System Sciences, 2021

2020

Advanced Data-Driven Manufacturing.

Théophile Gaudin, Oliver Schilter, Federico Zipoli, Teodoro Laino

ERCIM News, 2020

Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery.

Hakime Öztürk, Arzucan Özgür, Philippe Schwaller, Teodoro Laino, Elif Özkirimli Ölmez

CoRR, 2020

CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models.

Vijil Chenthamarakshan, Payel Das, Samuel C. Hoffman, Hendrik Strobelt, Inkit Padhi, Kar Wai Lim, Benjamin Hoover, Matteo Manica, Jannis Born, Teodoro Laino, Aleksandra Mojsilovic

Proceedings of the Advances in Neural Information Processing Systems 33: Annual Conference on Neural Information Processing Systems 2020, 2020

2019

Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy.

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

CoRR, 2019

An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries.

Matteo Manica, Christoph Auer, Valéry Weber, Federico Zipoli, Michele Dolfi, Peter W. J. Staar, Teodoro Laino, Costas Bekas, Akihiro Fujita, Hiroki Toda, Shuichi Hirose, Yasumitsu Orii

CoRR, 2019

2018

Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors.

Federico Zipoli, Mahdi Hijazi, Riccardo Petraglia, Valéry Weber, Teodoro Laino

IBM J. Res. Dev., 2018

Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation.

Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

CoRR, 2018

2017

"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models.

Philippe Schwaller, Théophile Gaudin, David Lanyi, Costas Bekas, Teodoro Laino

CoRR, 2017

2016

First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD.

Valéry Weber, A. Cristiano I. Malossi, Ivano Tavernelli, Teodoro Laino, Costas Bekas, Manish Modani, Nina Wilner, Tom Heller, Alessandro Curioni

Proceedings of the High Performance Computing, 2016

Enhanced MPSM3 for applications to quantum biological simulations.

A. Pozdneev, Valéry Weber, Teodoro Laino, Constantine Bekas, Alessandro Curioni

Proceedings of the International Conference for High Performance Computing, 2016

2015

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.

Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein

J. Comput. Chem., 2015

2014

Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer.

Valéry Weber, Costas Bekas, Teodoro Laino, Alessandro Curioni, Adam Bertsch, Scott Futral

Proceedings of the 2014 IEEE 28th International Parallel and Distributed Processing Symposium, 2014

2013

Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer.

Sadaf 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, Valéry Weber

IBM J. Res. Dev., 2013

2010

A multiscale modelling of naphthalocyanine-based molecular switch.

G. N. Shumkin, M. Popov, Alessandro Curioni, Teodoro Laino

Proceedings of the International Conference on Computational Science, 2010

2005

Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy.

Daniele Passerone, Teodoro Laino

Comput. Phys. Commun., 2005