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2020 – today
- 2024
[j10]Yuri Alexeev, Maximilian Amsler, Marco Antonio Barroca, Sanzio Bassini, Torey Battelle, Daan Camps, David Casanova, Young Jay Choi, Frederic T. Chong, Charles Chung, Christopher Codella, Antonio D. Córcoles, James Cruise, Alberto Di Meglio, Ivan Duran, Thomas Eckl, Sophia E. Economou, Stephan J. Eidenbenz, Bruce Elmegreen, Clyde Fare, Ismael Faro, Cristina Sanz Fernández, Rodrigo Neumann Barros Ferreira
, Keisuke Fuji, Bryce Fuller, Laura Gagliardi, Giulia Galli, Jennifer R. Glick, Isacco Gobbi, Pranav Gokhale, Salvador de la Puente Gonzalez, Johannes Greiner, Bill Gropp, Michele Grossi, Emanuel Gull, Burns Healy, Matthew R. Hermes, Benchen Huang, Travis S. Humble, Nobuyasu Ito, Artur F. Izmaylov, Ali Javadi-Abhari, Douglas M. Jennewein, Shantenu Jha, Liang Jiang, Barbara Jones, Wibe Albert de Jong, Petar Jurcevic, William M. Kirby, Stefan Kister, Masahiro Kitagawa, Joel Klassen, Katherine Klymko, Kwangwon Koh, Masaaki Kondo, Doga Murat Kürkçüoglu, Krzysztof Kurowski, Teodoro Laino, Ryan Landfield, Matthew L. Leininger, Vicente Leyton-Ortega, Ang Li, Meifeng Lin, Junyu Liu, Nicolás Lorente, André Luckow, Simon Martiel, Francisco Martín-Fernández, Margaret Martonosi, Claire Marvinney, Arcesio Castañeda Medina, Dirk Merten, Antonio Mezzacapo, Kristel Michielsen, Abhishek Mitra, Tushar Mittal, Kyungsun Moon, Joel Moore, Sarah Mostame, Mario Motta, Young-Hye Na, Yunseong Nam, Prineha Narang, Yu-ya Ohnishi, Daniele Ottaviani, Matthew Otten, Scott Pakin, Vincent R. Pascuzzi, Edwin Pednault, Tomasz Piontek, Jed Pitera, Patrick Rall, Gokul Subramanian Ravi, Niall Robertson, Matteo A. C. Rossi, Piotr Rydlichowski, Hoon Ryu, Georgy Samsonidze, Mitsuhisa Sato, Nishant Saurabh, Vidushi Sharma, Kunal Sharma, Soyoung Shin, George Slessman, Mathias Steiner, Iskandar Sitdikov, In-Saeng Suh, Eric D. Switzer, Wei Tang, Joel Thompson, Synge Todo, Minh C. Tran, Dimitar Trenev, Christian Trott, Huan-Hsin Tseng, Norm M. Tubman, Esin Tureci, David García Valiñas, Sofia Vallecorsa, Christopher Wever, Konrad Wojciechowski, Xiaodi Wu, Shinjae Yoo, Nobuyuki Yoshioka, Victor Wen-zhe Yu, Seiji Yunoki, Sergiy Zhuk, Dmitry Zubarev:
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions. Future Gener. Comput. Syst. 160: 666-710 (2024)- [i11]Marvin Alberts, Oliver Schilter, Federico Zipoli, Nina Hartrampf, Teodoro Laino:
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry. CoRR abs/2407.17492 (2024) - 2023
- [j9]Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin A Debabeche, Teodoro Laino, Alain C. Vaucher:
Standardizing chemical compounds with language models. Mach. Learn. Sci. Technol. 4(3): 35014 (2023) - [c7]Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, Matteo Manica:
Unifying Molecular and Textual Representations via Multi-task Language Modelling. ICML 2023: 6140-6157 - [i10]Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, Matteo Manica:
Unifying Molecular and Textual Representations via Multi-task Language Modelling. CoRR abs/2301.12586 (2023) - [i9]Nikita Janakarajan, Tim Erdmann, Sarath Swaminathan, Teodoro Laino, Jannis Born:
Language models in molecular discovery. CoRR abs/2309.16235 (2023) - 2021
- [j8]Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond:
Prediction of chemical reaction yields using deep learning. Mach. Learn. Sci. Technol. 2(1): 15016 (2021) - [j7]Jannis Born, Matteo Manica, Joris Cadow, Greta Markert, Nil Adell Mill, Modestas Filipavicius, Nikita Janakarajan, Antonio Cardinale, Teodoro Laino, María Rodríguez Martínez:
Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2. Mach. Learn. Sci. Technol. 2(2): 25024 (2021) - [j6]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. Nat. Mach. Intell. 3(2): 144-152 (2021) - [j5]Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino:
Unassisted noise reduction of chemical reaction datasets. Nat. Mach. Intell. 3(6): 485-494 (2021) - [c6]Joppe Geluykens, Sandra Mitrovic, Carlos Ortega Vázquez, Teodoro Laino, Alain C. Vaucher, Jochen De Weerdt:
Neural Machine Translation for Conditional Generation of Novel Procedures. HICSS 2021: 1-10 - [i8]Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino:
Unassisted Noise Reduction of Chemical Reaction Data Sets. CoRR abs/2102.01399 (2021) - 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 Özkirimli Ölmez:
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, Mahdi 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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