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2020 – today
- 2020
[c5]Vijil Chenthamarakshan, Payel Das, Samuel C. Hoffman, Hendrik Strobelt, Inkit Padhi, Kar Wai Lim, Benjamin Hoover, Matteo Manica, Jannis Born, Teodoro Laino, Aleksandra Mojsilovic:
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models. NeurIPS 2020- [i7]Hakime Öztürk, Arzucan Özgür, Philippe Schwaller, Teodoro Laino, Elif Ozkirimli Olmez:
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery. CoRR abs/2002.06053 (2020) - [i6]Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond:
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks. CoRR abs/2012.06051 (2020) - [i5]Théophile Gaudin, Oliver Schilter, Federico Zipoli, Teodoro Laino:
Advanced Data-Driven Manufacturing. ERCIM News 2020(122) (2020)
2010 – 2019
- 2019
- [i4]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:
An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries. CoRR abs/1907.08400 (2019) - [i3]Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino:
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy. CoRR abs/1910.08036 (2019) - 2018
- [j4]Federico Zipoli, M. Hijazi, Riccardo Petraglia, Valéry Weber, Teodoro Laino
:
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors. IBM J. Res. Dev. 62(6): 5:1-5:9 (2018) - [i2]Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee:
Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation. CoRR abs/1811.02633 (2018) - 2017
- [i1]Philippe Schwaller, Théophile Gaudin, David Lanyi, Costas Bekas, Teodoro Laino:
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models. CoRR abs/1711.04810 (2017) - 2016
- [c4]A. Pozdneev, Valéry Weber, Teodoro Laino, Constantine Bekas, Alessandro Curioni:
Enhanced MPSM3 for applications to quantum biological simulations. SC 2016: 96-106 - [c3]Valéry Weber, A. Cristiano I. Malossi, Ivano Tavernelli, Teodoro Laino, Costas Bekas, Manish Modani, Nina Wilner, Tom Heller, Alessandro Curioni:
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD. ISC Workshops 2016: 228-234 - 2015
- [j3]Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein:
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J. Comput. Chem. 36(9): 633-648 (2015) - 2014
- [c2]Valéry Weber, Costas Bekas, Teodoro Laino, Alessandro Curioni, Adam Bertsch, Scott Futral:
Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer. IPDPS 2014: 735-744 - 2013
- [j2]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:
Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer. IBM J. Res. Dev. 57(1/2): 14 (2013) - 2010
- [c1]G. N. Shumkin, M. Popov, Alessandro Curioni, Teodoro Laino:
A multiscale modelling of naphthalocyanine-based molecular switch. ICCS 2010: 185-192
2000 – 2009
- 2005
- [j1]Daniele Passerone, Teodoro Laino:
Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy. Comput. Phys. Commun. 169(1-3): 305-308 (2005)
Coauthor Index
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