Michele Ceriotti

michele.ceriotti@epfl.ch +41 21 693 29 39 http://cosmo.epfl.ch/
+41 21 693 29 39
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EPFL STI IMX COSMO
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Fields of expertise
Biography
Publications
Infoscience publications
2020
Characterising Structure and Stability of Materials using Machine Learning
Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-7977.Incompleteness of Atomic Structure Representations
Physical Review Letters. 2020-10-12. DOI : 10.1103/PhysRevLett.125.166001.Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
Journal Of Chemical Physics. 2020-07-14. DOI : 10.1063/5.0009106.Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets
Nature Materials. 2020-10-05. DOI : 10.1038/s41563-020-00822-2.Evidence for supercritical behaviour of high-pressure liquid hydrogen
Nature. 2020. DOI : 10.1038/s41586-020-2677-y.Chemiscope: interactive structure-property explorer for materials and molecules
Journal of Open Source Software. 2020. DOI : 10.21105/joss.02117.Recursive evaluation and iterative contraction of N-body equivariant features
The Journal of Chemical Physics. 2020. DOI : 10.1063/5.0021116.Machine-Learning of Atomic-Scale Properties Based on Physical Principles
Machine Learning Meets Quantum Physics; Springer International Publishing, 2020.Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems
Journal Of Chemical Theory And Computation. 2020-08-11. DOI : 10.1021/acs.jctc.0c00355.Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol
Journal Of Chemical Theory And Computation. 2020-08-11. DOI : 10.1021/acs.jctc.0c00362.Nuclear Quantum Effects: Fast and Accurate
Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-7556.Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
Journal Of Chemical Physics. 2020-01-31. DOI : 10.1063/1.5134461.Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework
Chemistry Of Materials. 2020-02-25. DOI : 10.1021/acs.chemmater.9b04631.Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
Journal Of Chemical Theory And Computation. 2020-02-01. DOI : 10.1021/acs.jctc.9b00881.Identifying and Tracking Defects in Dynamic Supramolecular Polymers
Journal Of Physical Chemistry B. 2020-01-23. DOI : 10.1021/acs.jpcb.9b11015.Iterative Unbiasing of Quasi-Equilibrium Sampling
Journal Of Chemical Theory And Computation. 2020-01-01. DOI : 10.1021/acs.jctc.9b00907.Atomistic modeling of the solid-liquid interface of metals and alloys
Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-7335.2019
Machine Learning at the Atomic Scale
Chimia. 2019-12-01. DOI : 10.2533/chimia.2019.972.Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces
Proceedings of the National Academy of Sciences. 2019-12-17. DOI : 10.1073/pnas.1916180116.Atomic-Scale Representation and Statistical Learning of Tensorial Properties
Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and Predictions; Cornell University, 2019. p. 1-21.Incorporating long-range physics in atomic-scale machine learning
The Journal of Chemical Physics. 2019. DOI : 10.1063/1.5128375.Assessment of Approximate Methods for Anharmonic Free Energies
Journal of Chemical Theory and Computation. 2019. DOI : 10.1021/acs.jctc.9b00596.A Bayesian approach to NMR crystal structure determination
Physical Chemistry Chemical Physics. 2019. DOI : 10.1039/C9CP04489B.A new kind of atlas of zeolite building blocks
The Journal of Chemical Physics. 2019. DOI : 10.1063/1.5119751.Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank
Frontiers in Molecular Biosciences. 2019. DOI : 10.3389/fmolb.2019.00024.Barely porous organic cages for hydrogen isotope separation
Science. 2019. DOI : 10.1126/science.aax7427.Unsupervised machine learning in atomistic simulations, between predictions and understanding
The Journal of Chemical Physics. 2019. DOI : 10.1063/1.5091842.An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri
European Journal of Inorganic Chemistry. 2019. DOI : 10.1002/ejic.201801253.Atom-density representations for machine learning
The Journal of Chemical Physics. 2019. DOI : 10.1063/1.5090481.Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
Journal of Chemical Theory and Computation. 2019. DOI : 10.1021/acs.jctc.8b00959.Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals
New Journal of Physics. 2019. DOI : 10.1088/1367-2630/ab4509.Electron density learning of non-covalent systems
Chemical Science. 2019-11-07. DOI : 10.1039/c9sc02696g.Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
Journal of Chemical Theory and Computation. 2019. DOI : 10.1021/acs.jctc.8b01297.Accurate molecular polarizabilities with coupled cluster theory and machine learning
Proceedings of the National Academy of Sciences. 2019. DOI : 10.1073/pnas.1816132116.Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Scientific Data. 2019-08-19. DOI : 10.1038/s41597-019-0157-8.Physics-based machine learning for materials and molecules
2019-03-31. National Meeting of the American-Chemical-Society (ACS), Orlando, FL, Mar 31-Apr 04, 2019.Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids
Journal Of Physical Chemistry Letters. 2019-06-20. DOI : 10.1021/acs.jpclett.9b01272.i-PI 2.0: A universal force engine for advanced molecular simulations
Computer Physics Communications. 2019-03-01. DOI : 10.1016/j.cpc.2018.09.020.Transferable Machine-Learning Model of the Electron Density
Acs Central Science. 2019-01-23. DOI : 10.1021/acscentsci.8b00551.Ab initio thermodynamics of liquid and solid water
Proceedings Of The National Academy Of Sciences Of The United States Of America. 2019-01-22. DOI : 10.1073/pnas.1815117116.Predicting homogeneous nucleation rate from atomistic simulations
Lausanne, EPFL, 2019. DOI : 10.5075/epfl-thesis-9183.2018
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations
The Journal of Physical Chemistry B. 2018. DOI : 10.1021/acs.jpcb.8b06433.Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction
Chemistry of Materials. 2018. DOI : 10.1021/acs.chemmater.8b01621.Chemical shifts in molecular solids by machine learning
Nature Communications. 2018. DOI : 10.1038/s41467-018-06972-x.Generalized convex hull construction for materials discovery
Physical Review Materials. 2018. DOI : 10.1103/PhysRevMaterials.2.103804.Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5024577.Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5002537.Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements
Physical Chemistry Chemical Physics. 2018. DOI : 10.1039/C8CP05921G.Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5004808.Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations
Physical Review Letters. 2018. DOI : 10.1103/PhysRevLett.120.225901.Comment on "Water- water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]
Journal Of Chemical Physics. 2018-10-28. DOI : 10.1063/1.5023579.Data-driven many-body representations with chemical accuracy for molecular simulations from the gas to the condensed phase
2018-08-19. 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, MA, Aug 19-23, 2018.Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
Physical Chemistry Chemical Physics. 2018-12-07. DOI : 10.1039/c8cp04561e.Applications of machine learning for studying local solvation environments
2018. 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, Mar 18-22, 2018.Early Stages of Precipitation In Aluminum Alloys by First-Principles and Machine-Learning Atomistic Simulations
Lausanne, EPFL, 2018. DOI : 10.5075/epfl-thesis-8766.Communication: Computing the Tolman length for solid-liquid interfaces
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5038396.Mapping uncharted territory in ice from zeolite networks to ice structures
Nature Communications. 2018. DOI : 10.1038/s41467-018-04618-6.Anisotropy of the Proton Momentum Distribution in Water
The Journal of Physical Chemistry. 2018. DOI : 10.1021/acs.jpcb.8b03896.Fast-forward Langevin dynamics with momentum flips
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5029833.Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.5024611.An Automatic, Data-Driven Definition of Atomic-Scale Structural Motifs
Lausanne, EPFL, 2018. DOI : 10.5075/epfl-thesis-8412.Analyzing Fluxional Molecules Using DORI
Journal of Chemical Theory and Computation. 2018-03-24. DOI : 10.1021/acs.jctc.7b01176.Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids
Physical Review B. 2018. DOI : 10.1103/PhysRevB.97.054102.Recognizing Local and Global Structural Motifs at the Atomic Scale
Journal of Chemical Theory and Computation. 2018. DOI : 10.1021/acs.jctc.7b00993.Machine learning for the structure–energy–property landscapes of molecular crystals
Chemical Science. 2018. DOI : 10.1039/C7SC04665K.Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Physical Review Letters. 2018. DOI : 10.1103/PhysRevLett.120.036002.Nuclear quantum effects enter the mainstream
Nature Reviews Chemistry. 2018. DOI : 10.1038/s41570-017-0109.Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation
The Journal of Chemical Physics. 2018. DOI : 10.1063/1.4990536.2017
Machine learning unifies the modeling of materials and molecules
Science Advances. 2017. DOI : 10.1126/sciadv.1701816.Extracting the interfacial free energy and anisotropy from a smooth fluctuating dividing surface
Journal Of Physics-Condensed Matter. 2017. DOI : 10.1088/1361-648X/aa893d.The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
The Journal of Chemical Physics. 2017. DOI : 10.1063/1.4997180.Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water
Physical Review B. 2017. DOI : 10.1103/PhysRevB.96.041407.Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution
Journal Of Chemical Physics. 2017. DOI : 10.1063/1.4979519.Communication: Mean-field theory of water-water correlations in electrolyte solutions
The Journal of Chemical Physics. 2017. DOI : 10.1063/1.4983221.Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids
Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.6b01108.Mapping and classifying molecules from a high-throughput structural database
Journal of Cheminformatics. 2017. DOI : 10.1186/s13321-017-0192-4.Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
The Journal of Chemical Physics. 2017. DOI : 10.1063/1.4973883.2016
High order path integrals made easy
The Journal of Chemical Physics. 2016. DOI : 10.1063/1.4971438.Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids
The Journal of Physical Chemistry Letters. 2016. DOI : 10.1021/acs.jpclett.6b01851.Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires
Journal Of Physical Chemistry Letters. 2016. DOI : 10.1021/acs.jpclett.6b01093.Accelerated path integral methods for atomistic simulations at ultra-low temperatures
Journal Of Chemical Physics. 2016. DOI : 10.1063/1.4959602.Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Chemical Reviews. 2016. DOI : 10.1021/acs.chemrev.5b00674.Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces
Nature Communications. 2016. DOI : 10.1038/ncomms13064.Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
Physical Review Letters. 2016. DOI : 10.1103/PhysRevLett.117.115702.Vitrification: Machines learn to recognize glasses
Nature Physics. 2016. DOI : 10.1038/nphys3757.Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments
Journal Of Physical Chemistry Letters. 2016. DOI : 10.1021/acs.jpclett.6b00729.Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
Journal of Chemical Theory and Computation. 2016. DOI : 10.1021/acs.jctc.5b01138.Comparing molecules and solids across structural and alchemical space
Phys. Chem. Chem. Phys.. 2016. DOI : 10.1039/C6CP00415F.Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water
Science Advances. 2016-04-01. DOI : 10.1126/sciadv.1501891.Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
The Journal of Chemical Physics. 2016. DOI : 10.1063/1.4941091.Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry
Journal of Computational Chemistry. 2016. DOI : 10.1002/jcc.24025.2015
Solid-liquid interfacial free energy out of equilibrium
Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.180102.Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map
Journal of Chemical Theory and Computation. 2015. DOI : 10.1021/ct500950z.Modeling the Quantum Nature of Atomic Nuclei by Imaginary Time Path Integrals and Colored Noise
Computational Trends in Solvation and Transport in Liquids, Lecture Notes; Schriften des Forschungszentrums Jülich, 2015. p. 1-24.2014
Direct path integral estimators for isotope fractionation ratios
Journal Of Chemical Physics. 2014. DOI : 10.1063/1.4904293.Discussion: Theoretical Horizons and Calculation
2014. 6th Workshop in Electron Volt Neutron Spectroscopy - Frontiers and Horizons', u'6th Workshop in Electron Volt Neutron Spectroscopy - Frontiers and Horizons']. DOI : 10.1088/1742-6596/571/1/012013.The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water
The Journal of Physical Chemistry B. 2014. DOI : 10.1021/jp507752e.Ab initio simulation of particle momentum distributions in high-pressure water
2014. 6th Workshop in Electron Volt Neutron Spectroscopy: Frontiers and Horizons, Abingdon, UK, 20–21 January 2014. p. 012011. DOI : 10.1088/1742-6596/571/1/012011.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
The Journal of Chemical Physics. 2014. DOI : 10.1063/1.4901214.Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond
The Journal of Chemical Physics. 2014. DOI : 10.1063/1.4900655.Quantum fluctuations and isotope effects in ab initio descriptions of water
The Journal of Chemical Physics. 2014. DOI : 10.1063/1.4894287.How to remove the spurious resonances from ring polymer molecular dynamics
The Journal of Chemical Physics. 2014. DOI : 10.1063/1.4883861.Evaluating functions of positive-definite matrices using colored-noise thermostats
Physical Review E. 2014. DOI : 10.1103/PhysRevE.89.023302.i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Computer Physics Communications. 2014. DOI : 10.1016/j.cpc.2013.10.027.2013
Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment
Journal Of Physical Chemistry A. 2013. DOI : 10.1021/jp407913t.Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting
The Journal of Physical Chemistry Letters. 2013. DOI : 10.1021/jz401538r.Nuclear quantum effects and hydrogen bond fluctuations in water
Proceedings of the National Academy of Sciences. 2013. DOI : 10.1073/pnas.1308560110.A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water
The Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp311986m.Efficient methods and practical guidelines for simulating isotope effects
The Journal of Chemical Physics. 2013. DOI : 10.1063/1.4772676.Demonstrating the Transferability and the Descriptive Power of Sketch-Map
Journal of Chemical Theory and Computation. 2013. DOI : 10.1021/ct3010563.2012
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 2012. DOI : 10.1098/rspa.2011.0413.Using sketch-map coordinates to analyze and bias molecular dynamics simulations
Proceedings of the National Academy of Sciences. 2012. DOI : 10.1073/pnas.1201152109.Simultaneous measurement of lithium and fluorine momentum in
Journal of Physics: Condensed Matter. 2012. DOI : 10.1088/0953-8984/24/36/365401.The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates
Journal of the American Chemical Society. 2012. DOI : 10.1021/ja3014727.Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
Physical Review Letters. 2012. DOI : 10.1103/PhysRevLett.109.100604.2011
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
The Journal of Chemical Physics. 2011. DOI : 10.1063/1.3518369.Static disorder and structural correlations in the low-temperature phase of lithium imide
Physical Review B. 2011. DOI : 10.1103/PhysRevB.83.054119.First-Principles Study of the High-Temperature Phase of Li
The Journal of Physical Chemistry C. 2011. DOI : 10.1021/jp200076p.From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map
Proceedings of the National Academy of Sciences. 2011. DOI : 10.1073/pnas.1108486108.Accelerating the convergence of path integral dynamics with a generalized Langevin equation
The Journal of Chemical Physics. 2011. DOI : 10.1063/1.3556661.2010
Solid-liquid interface free energy through metadynamics simulations
Physical Review B. 2010. DOI : 10.1103/PhysRevB.81.125416.Colored-Noise Thermostats à la Carte
Journal of Chemical Theory and Computation. 2010. DOI : 10.1021/ct900563s.Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide
Physical Review B. 2010. DOI : 10.1103/PhysRevB.82.174306.The -thermostat: selective normal-modes excitation by colored-noise Langevin dynamics
Procedia Computer Science. 2010. DOI : 10.1016/j.procs.2010.04.180.Efficient stochastic thermostatting of path integral molecular dynamics
The Journal of Chemical Physics. 2010. DOI : 10.1063/1.3489925.A self-learning algorithm for biased molecular dynamics
Proceedings of the National Academy of Sciences. 2010. DOI : 10.1073/pnas.1011511107.2009
Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat
Physical Review Letters. 2009. DOI : 10.1103/PhysRevLett.103.030603.Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations
Physical Review Letters. 2009. DOI : 10.1103/PhysRevLett.102.020601.Ab initio study of the diffusion and decomposition pathways of SiHx species on Si(100)
Physical Review B. 2009. DOI : 10.1103/PhysRevB.79.165437.2008
An efficient and accurate decomposition of the Fermi operator
The Journal of Chemical Physics. 2008. DOI : 10.1063/1.2949515.First principles study of Ge∕Si exchange mechanisms at the Si(001) surface
Applied Physics Letters. 2008. DOI : 10.1063/1.2926683.2007
Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2×1)
Physical Review B. 2007. DOI : 10.1103/PhysRevB.75.235311.Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2×1) from first principles
Physical Review B. 2007. DOI : 10.1103/PhysRevB.76.245309.Conjugate gradient heat bath for ill-conditioned actions
Physical Review E. 2007. DOI : 10.1103/PhysRevE.76.026707.2006
Impact-driven effects in thin-film growth: steering and transient mobility at the Ag(110) surface
Nanotechnology. 2006. DOI : 10.1088/0957-4484/17/14/033.Ab initio study of the vibrational properties of crystalline TeO2: The α, β, and γ phases
Physical Review B. 2006. DOI : 10.1103/PhysRevB.73.104304.Teaching & PhD
Teaching
Materials Science and Engineering