Teodoro Laino  Teodoro Laino photo         

contact information

Distinguished Research Scientist, Manager
IBM Research Europe, CH-8803 Rueschlikon, Switzerland



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, Antonio Cardinale, Teodoro Laino, Maria Rodriguez Martinez
Machine Learning: Science and Technology 2(2), IOP Publishing, 2021

Inferring experimental procedures from text-based representations of chemical reactions
Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H. Nair, Anna Iuliano, Teodoro Laino
Nature Communications 12(1), 2573-2573, Nature Publishing Group, 2021
Abstract   natural language, process, transformer, domain, sequence, chemical equation, machine learning, computer science, data set, chemical reaction, artificial intelligence

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
Philippe Schwaller, Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
Science Advances 7(15), American Association for the Advancement of Science, 2021
Abstract   transformer, unsupervised learning, process, grammar, artificial neural network, domain, natural language processing, computer science, task, chemical reaction, artificial intelligence

Prediction of chemical reaction yields using deep learning
Philippe Schwaller, Philippe Schwaller, Alain C Vaucher, Teodoro Laino, Jean-Louis Reymond
ChemRxiv 2(1), IOP Publishing, 2021
Abstract   yield, chemical reaction, categorical variable, representation, encoder, deep learning, biological system, transformer, encoding, computer science, artificial intelligence

Graphical user interface for defining atomic query for querying knowledge graph databases
Laino Teodoro, Petraglia Riccardo, Weber Valery, Zipoli Federico
Abstract   graphical user interface, object, interface, set, relation, representation, computer science, edge, database, knowledge graph

Mapping the space of chemical reactions using attention-based neural networks
Philippe Schwaller, Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Nature Machine Intelligence 3(2), 144-152, Springer Science and Business Media LLC, 2021
Abstract   chemical space, organic reaction, chemical reaction, context, deep learning, cluster analysis, similarity, artificial neural network, pattern recognition, computer science, artificial intelligence


Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
Giorgio Pesciullesi, Philippe Schwaller, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond
Nature Communications 11(1), 4874-4874, Springer Science and Business Media LLC, 2020
Abstract   organic reaction, organic synthesis, transformer, transfer of learning, deep learning, regioselectivity, biochemical engineering, stereoselectivity, computer science, artificial intelligence, reaction model

Automated extraction of chemical synthesis actions from experimental procedures
Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H. Nair, Philippe Schwaller, Teodoro Laino
Nature Communications 11(1), 2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kuhne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Muller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria
arXiv preprint arXiv:2003.03868, 2020
Abstract   cp2k, electronic structure, gaussian, density functional theory, computational science, plane wave, molecular dynamics, computer science, emphasis, software package

Exploring chemical space using natural language processing methodologies for drug discovery
Hakime Ozturk, Arzucan Ozgur, Philippe Schwaller, Teodoro Laino, Elif Ozkirimli
Drug Discovery Today 25(4), 689-705, 2020
Abstract   natural language processing, drug discovery, chemical space, biology, artificial intelligence

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet, Valery Weber, Teodoro Laino
Journal of Materials Chemistry 8(3), 1347-1359, 2020
Abstract   stoichiometry, solid state electrolyte, phase diagram, materials science, inorganic chemistry, high potential, fast ion conductor, electrolyte, electrode, electrochemistry, chemical engineering

Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme
Aris Marcolongo, Tobias Binninger, Federico Zipoli, Teodoro Laino
ChemSystemsChem 2(3), 2020
Abstract   topology, test case, physical system, molecular dynamics, first principle, electrolyte, computer science, computation, battery, artificial neural network

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
Chemical Science 11(12), 3316-3325, 2020
Abstract   transformer, training set, theoretical computer science, route planning, retrosynthetic analysis, organic chemistry, on the fly, hypergraph, graph, chemistry


Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches
Philippe Schwaller, Teodoro Laino
Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and Predictions, pp. 61-79, American Chemical Society, 2019

Data-driven Chemical Reaction Prediction and Retrosynthesis
Vishnu H Nair, Philippe Schwaller, Teodoro Laino
Chimia 73(12), 997-1000, 2019
Abstract   retrosynthetic analysis, organic chemistry, material synthesis, drug discovery, data driven, data availability, chemistry, chemical reaction, biochemical engineering

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Christopher A. Hunter, Costas Bekas, Alpha A. Lee
ACS Central Science 5(9), 2019


Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler, Thomas J. Schmidt
Physical Chemistry Chemical Physics 20(36), 23664-23673, 2018
Abstract   vanadium, redox, phosphoric acid, phosphate, inorganic chemistry, flow battery, electrolyte, electrochemistry, chemistry, battery

"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Philippe Schwaller, Theophile Gaudin, David Lanyi, Costas Bekas, Teodoro Laino
Chemical Science 9(28), 6091-6098, 2018
Abstract   tokenization, template, organic chemistry, organic chemist, linguistic analysis, human language, chemistry, analogy


Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
O. Nibel, M. Bon, M.L. Agiorgousis, T. Laino, L. Gubler, T.J. Schmidt
The Journal of Physical Chemistry C 121(12), 6436-6445, 2017


First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
V. Weber, A.C.I. Malossi, I. Tavernelli, T. Laino, C. Bekas, M. Modani, N. Wilner, T. Heller, A. Curioni
Proc. ISC High Performance Workshops, LNCS 9945, M. Taufer et al. (Eds.), pp. 228-234, Springer, 2016

Enhanced MPSM3 for applications to quantum biological simulations
A. Pozdneev, V. Weber, T. Laino, C. Bekas, A. Curioni
IEEE Int’l Conf. on High Performance Computing, Networking, Storage and Analysis SC16, pp. 96-106, 2016

Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab-Initio Metadynamics Study
M. Bon, T. Laino, A. Curioni, M. Parrinello
The Journal of Physical Chemistry C, ACS Publications, 2016


Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium-Sulfur Batteries
V. Weber, T. Laino, A. Curioni, T. Eckl, C. Engel, J. Kasemchainan, N. Salingue
The Journal of Physical Chemistry C 119(18), 9681-9691, ACS Publications, 2015

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
L. Mones, A. Jones, A.W. Goetz, T. Laino, R.C. Walker, B. Leimkuhler, G. Csanyi, N. Bernstein
Journal of Computational Chemistry 36(9), 633-648, 2015

Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
V. Weber, T. Laino, A. Pozdneev, I. Fedulova, A. Curioni
Journal of Chemical Theory and Computation 11(7), 3145-3152, ACS Publications, 2015


Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer
V. Weber, C. Bekas, T. Laino, A. Curioni, A. Bertsch, S. Futral
IEEE 28th International Parallel and Distributed Processing Symposium, pp. 735-744, 2014

Solid-state electrolytes: Revealing the mechanisms of li-ion conduction in tetragonal and cubic LLZO by first-principles calculations
K. Meier, T. Laino, A. Curioni
The Journal of Physical Chemistry C 118(13), 6668-6679, ACS Publications, 2014


Improved coarse-grained model for molecular-dynamics simulations of water nucleation
F. Zipoli, T. Laino, S. Stolz, E. Martin, C. Winkelmann, A. Curioni
The Journal of Chemical Physics 139(9), 094501, AIP Publishing, 2013

Modeling the impact of solid surfaces in thermal degradation processes
C. Tuma, T. Laino, E. Martin, S. Stolz, A. Curioni
ChemPhysChem 14(1), 88-91, 2013

Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium (IV) Tetrachloride: Evidence for a Front Side Attack Mechanism
D. Mondal, S.Y. Li, L. Bellucci, T. Laino, A. Tafi, S. Guccione, S.D. Lepore
The Journal of Organic Chemistry 78(5), 2118-2127, ACS Publications, 2013

Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer
A. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber
IBM Journal of Research and Development 57(1/2), 14:1-14:9, 2013


Mechanisms of Propylene Glycol and Triacetin Pyrolysis
T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni
The Journal of Physical Chemistry A 116(18), 4602-4609, ACS Publications, 2012

Multigrid QM/MM Approaches in ab initio Molecular Dynamics
T. Laino
In: Hierarchical Methods for Dynamics in Complex Molecular Systems, pp. 279-328, Juelich Research Center, Johannes Grotendorst et al. (Ed.), 2012

Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 116(24), 7351-7356, ACS Publications, 2012

Reaction dynamics of ATP hydrolysis in actin determined by ab initio molecular dynamics simulations
H. Freedman, T. Laino, A. Curioni
Journal of Chemical Theory and Computation, ACS Publications, 2012


Ab initio simulation of a molecular switch on the base of an isomerization reaction
G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino
Mathematical Models and Computer Simulations 3(3), 375-381, Springer, 2011

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid-Vapor Interface, and Cubic Ice
G. Murdachaew, C.J. Mundy, G.K. Schenter, T. Laino, J. Hutter
The Journal of Physical Chemistry A 115(23), 6046-6053, ACS Publications, 2011

Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(46), 13508-13512, ACS Publications, 2011

Molecular Motion of Amorphous Silicone Polymers
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(12), 145, ACS Publications, 2011

A Revisited Picture of the Mechanism of Glycerol Dehydration
T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz
The Journal of Physical Chemistry A 115(15), 3592-3595, ACS Publications, 2011

Endocyclic Cleavage in Glycosides with 2, 3-trans Cyclic Protecting Groups
H. Satoh, S. Manabe, Y. Ito, H.P. Luethi, T. Laino, J. Hutter
Journal of the American Chemical Society 133(14), 5610-5619, ACS Publications, 2011


Ab-initio simulation of molecular switch on the base of isomerization reaction
GN Shumkin, AM Popov, A. Curioni, T. Laino
Matematicheskoe Modelirovanie 22(11), 18-28, Russian Academy of Sciences, Branch of Mathematical Sciences, 2010

Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase
L. Bellucci, T. Laino, A. Tafi, M. Botta
Journal of Chemical Theory and Computation 6(4), 1145-1156, ACS Publications, 2010

A multiscale modelling of naphthalocyanine-based molecular switch
GN Shumkin, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, Elsevier, 2010

A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation
CA Pignedoli, T. Laino, M. Treier, R. Fasel, D. Passerone
The European Physical Journal B-Condensed Matter and Complex Systems 75(1), 65-70, Springer, 2010

Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes
M. Treier, C.A. Pignedoli, T. Laino, R. Rieger, K. Muellen, D. Passerone, R. Fasel
Nature Chemistry 3(1), 61-67, 2010


A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase
F. Masson, T. Laino, U. Rothlisberger, J. Hutter
ChemPhysChem 10(2), 400-410, 2009


Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA
F. Masson, T. Laino, I Tavernelli, U. Rothlisberger, J. Hutter
J. Am. Chem. Soc. 130(11), 3443-3450, 2008


Migration of positively charged defects in alpha-quartz
T. Laino, D. Donadio, I.F.W. Kuo
Physical Review B 76(19), 195210, APS, 2007

Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
The Journal of Physical Chemistry A 111(1), 105-112, ACS Publications, 2007

Solvent effects on charge spatial extent in DNA and implications for transfer
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
Physical Review Letters 99(5), 58104, APS, 2007


A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica
F. Zipoli, T. Laino, A. Laio, M. Bernasconi, M. Parrinello
The Journal of Chemical Physics124, 154707, 2006

An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 2(5), 1370-1378, ACS Publications, 2006


Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy
D. Passerone, T. Laino
Computer Physics Communications 169(1), 305-308, Elsevier, 2005

Photodissociation dynamics of chlorine peroxide adsorbed on ice
S. Inglese, G. Granucci, T. Laino, M. Persico
The Journal of Physical Chemistry B 109(16), 7941-7947, ACS Publications, 2005

An efficient real space multigrid QM/MM electrostatic coupling
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 1(6), 1176-1184, ACS Publications, 2005


Pseudo-dynamics and band optimizations: shedding light into conical intersection seams
T. Laino, D. Passerone
Chemical Physics Letters 389(1), 1-6, Elsevier, 2004

QM/MM connection atoms for the multistate treatment of organic and biological molecules
A. Toniolo, C. Ciminelli, G. Granucci, T. Laino, M. Persico
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 111(2), 270-279, Springer, 2004


Semiclassical simulation of photochemical reactions in condensed phase
M. Persico, G. Granucci, S. Inglese, T. Laino, A. Toniolo
Journal of Molecular Structure: THEOCHEM 621(1-2), 119-126, Elsevier, 2003

Year Unknown

High-Energy Density Batteries: Understanding and Designing Materials
Laino, Teodoro and Curioni, Alessandro
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