Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy. - Daniele Passerone; Teodoro Laino (Comput. Phys. Commun., 2005)

A multiscale modelling of naphthalocyanine-based molecular switch. - G. N. Shumkin; M. Popov; Alessandro Curioni; Teodoro Laino (ICCS, 2010)

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; et al. (IBM J. Res. Dev., 2013)

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 (IPDPS, 2014)

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)

Enhanced MPSM3 for applications to quantum biological simulations. - A. Pozdneev; Valéry Weber; Teodoro Laino; Constantine Bekas; Alessandro Curioni (SC, 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 (ISC Workshops, 2016)

"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)

Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation. - Philippe Schwaller; Teodoro Laino; Théophile Gaudin; Peter Bolgar; Costas Bekas; Alpha A. Lee (CoRR, 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)

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)

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)

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 (NeurIPS, 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)

Advanced Data-Driven Manufacturing. - Théophile Gaudin; Oliver Schilter; Federico Zipoli; Teodoro Laino (ERCIM News, 2020)

Neural Machine Translation for Conditional Generation of Novel Procedures. - Joppe Geluykens; Sandra Mitrovic; Carlos Ortega Vázquez; Teodoro Laino; Alain C. Vaucher; Jochen De Weerdt (HICSS, 2021)

Unassisted Noise Reduction of Chemical Reaction Data Sets. - Alessandra Toniato; Philippe Schwaller; Antonio Cardinale; Joppe Geluykens; Teodoro Laino (CoRR, 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)

Prediction of chemical reaction yields using deep learning. - Philippe Schwaller; Alain C. Vaucher; Teodoro Laino; Jean-Louis Reymond (Mach. Learn. Sci. Technol., 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)

Unassisted noise reduction of chemical reaction datasets. - Alessandra Toniato; Philippe Schwaller; Antonio Cardinale; Joppe Geluykens; Teodoro Laino (Nat. Mach. Intell., 2021)

Unifying Molecular and Textual Representations via Multi-task Language Modelling. - Dimitrios Christofidellis; Giorgio Giannone; Jannis Born; Ole Winther; Teodoro Laino; Matteo Manica (ICML, 2023)

Language models in molecular discovery. - Nikita Janakarajan; Tim Erdmann; Sarath Swaminathan; Teodoro Laino; Jannis Born (CoRR, 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., 2023)

Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry. - Marvin Alberts; Oliver Schilter; Federico Zipoli; Nina Hartrampf; Teodoro Laino (NeurIPS, 2024)

Integrating genetic algorithms and language models for enhanced enzyme design. - Yves Gaetan Nana Teukam; Federico Zipoli; Teodoro Laino; Emanuele Criscuolo; Francesca Grisoni; Matteo Manica (Briefings Bioinform., 2024)

Transforming the Hybrid Cloud for Emerging AI Workloads. - Deming Chen; Alaa Youssef; Ruchi Pendse; André Schleife; Bryan K. Clark; Hendrik F. Hamann; Jingrui He; Teodoro Laino; Lav R. Varshney; Yuxiong Wang; Avirup Sil; Reyhaneh Jabbarvand; et al. (CoRR, 2024)

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions. - 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; et al. (Future Gener. Comput. Syst., 2024)

Making Sense of Data in the Wild: Data Analysis Automation at Scale. - Mara Graziani; Malina Molnar; Irina Espejo Morales; Joris Cadow-Gossweiler; Teodoro Laino (CoRR, 2025)