Matteo Ceriotti

Publications (38)

Efficient implementation of atom-density representations.

The Journal of chemical physics

Avec: Félix Musil , Max Veit , Alexander Goscinski , Guillaume Fraux , Michael J Willatt , Markus Stricker , Till Junge , Michele Ceriotti

A new kind of atlas of zeolite building blocks.

The Journal of chemical physics

Avec: Benjamin A Helfrecht , Rocio Semino , Giovanni Pireddu , Scott M Auerbach , Michele Ceriotti

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases.

Scientific data

Avec: Yang Yang , Ka Un Lao , David M Wilkins , Andrea Grisafi , Michele Ceriotti , Robert A DiStasio

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank.

Frontiers in molecular biosciences

Avec: Benjamin A Helfrecht , Piero Gasparotto , Federico Giberti , Michele Ceriotti

Multi-scale approach for the prediction of atomic scale properties.

Chemical science

Avec: Andrea Grisafi , Jigyasa Nigam , Michele Ceriotti

Bayesian probabilistic assignment of chemical shifts in organic solids.

Science advances

Avec: Manuel Cordova , Martins Balodis , Bruno Simões de Almeida , Michele Ceriotti , Lyndon Emsley

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.

The journal of physical chemistry. C, Nanomaterials and interfaces

Avec: Manuel Cordova , Edgar A Engel , Artur Stefaniuk , Federico Paruzzo , Albert Hofstetter , Michele Ceriotti , Lyndon Emsley

A smooth basis for atomistic machine learning.

The Journal of chemical physics

Avec: Filippo Bigi , Kevin K Huguenin-Dumittan , Michele Ceriotti , David E Manolopoulos

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles.

The Journal of chemical physics

Avec: Max Veit , David M Wilkins , Yang Yang , Robert A DiStasio , Michele Ceriotti

3D Ordering at the Liquid-Solid Polar Interface of Nanowires.

Advanced materials (Deerfield Beach, Fla.)

Avec: Mahdi Zamani , Giulio Imbalzano , Nicolas Tappy , Duncan T L Alexander , Sara Martí-Sánchez , Lea Ghisalberti , Quentin M Ramasse , Martin Friedl , Gözde Tütüncüoglu , Luca Francaviglia , Sebastien Bienvenue , Cécile Hébert , Jordi Arbiol , Michele Ceriotti , Anna Fontcuberta I Morral

Identifying and Tracking Defects in Dynamic Supramolecular Polymers.

The journal of physical chemistry. B

Avec: Piero Gasparotto , Davide Bochicchio , Michele Ceriotti , Giovanni M Pavan

Electron density learning of non-covalent systems.

Chemical science

Avec: Alberto Fabrizio , Andrea Grisafi , Benjamin Meyer , Michele Ceriotti , Clemence Corminboeuf

Barely porous organic cages for hydrogen isotope separation.

Science (New York, N.Y.)

Avec: Ming Liu , Linda Zhang , Marc A Little , Venkat Kapil , Michele Ceriotti , Siyuan Yang , Lifeng Ding , Daniel L Holden , Rafael Balderas-Xicohténcatl , Donglin He , Rob Clowes , Samantha Y Chong , Gisela Schütz , Linjiang Chen , Michael Hirscher , Andrew I Cooper

Iterative Unbiasing of Quasi-Equilibrium Sampling.

Journal of chemical theory and computation

Avec: F Giberti , B Cheng , G A Tribello , M Ceriotti

Transferable Machine-Learning Model of the Electron Density.

ACS central science

Avec: Andrea Grisafi , Alberto Fabrizio , Benjamin Meyer , David M Wilkins , Clemence Corminboeuf , Michele Ceriotti

Recursive evaluation and iterative contraction of N-body equivariant features.

The Journal of chemical physics

Avec: Jigyasa Nigam , Sergey Pozdnyakov , Michele Ceriotti

Uncertainty estimation for molecular dynamics and sampling.

The Journal of chemical physics

Avec: Giulio Imbalzano , Yongbin Zhuang , Venkat Kapil , Kevin Rossi , Edgar A Engel , Federico Grasselli , Michele Ceriotti

scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science.

Open research Europe

Avec: Alexander Goscinski , Victor Paul Principe , Guillaume Fraux , Sergei Kliavinek , Benjamin Aaron Helfrecht , Philip Loche , Michele Ceriotti , Rose Kathleen Cersonsky

Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)].

The Journal of chemical physics

Avec: Sergey N Pozdnyakov , Michael J Willatt , Albert P Bartók , Christoph Ortner , Gábor Csányi , Michele Ceriotti

Ranking the synthesizability of hypothetical zeolites with the sorting hat.

Digital discovery

Avec: Benjamin A Helfrecht , Giovanni Pireddu , Rocio Semino , Scott M Auerbach , Michele Ceriotti

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations.

The Journal of chemical physics

Avec: Yair Litman , Venkat Kapil , Yotam M Y Feldman , Davide Tisi , Tomislav Begušić , Karen Fidanyan , Guillaume Fraux , Jacob Higer , Matthias Kellner , Tao E Li , Eszter S Pós , Elia Stocco , George Trenins , Barak Hirshberg , Mariana Rossi , Michele Ceriotti

Accurate molecular polarizabilities with coupled cluster theory and machine learning.

Proceedings of the National Academy of Sciences of the United States of America

Avec: David M Wilkins , Andrea Grisafi , Yang Yang , Ka Un Lao , Robert A DiStasio , Michele Ceriotti

Machine Learning at the Atomic Scale.

Chimia

Avec: Félix Musil , Michele Ceriotti

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats.

The Journal of chemical physics

Avec: Venkat Kapil , David M Wilkins , Jinggang Lan , Michele Ceriotti

Evidence for supercritical behaviour of high-pressure liquid hydrogen.

Nature

Avec: Bingqing Cheng , Guglielmo Mazzola , Chris J Pickard , Michele Ceriotti

Incompleteness of Atomic Structure Representations.

Physical review letters

Avec: Sergey N Pozdnyakov , Michael J Willatt , Albert P Bartók , Christoph Ortner , Gábor Csányi , Michele Ceriotti

Understanding How Ligand Functionalization Influences CO

Chemistry of materials : a publication of the American Chemical Society

Avec: Mehrdad Asgari , Rocio Semino , Pascal A Schouwink , Ilia Kochetygov , Jacob Tarver , Olga Trukhina , Rajamani Krishna , Craig M Brown , Michele Ceriotti , Wendy L Queen

Simulating the ghost: quantum dynamics of the solvated electron.

Nature communications

Avec: Jinggang Lan , Venkat Kapil , Piero Gasparotto , Michele Ceriotti , Marcella Iannuzzi , Vladimir V Rybkin

Importance of Nuclear Quantum Effects for NMR Crystallography.

The journal of physical chemistry letters

Avec: Edgar A Engel , Venkat Kapil , Michele Ceriotti

Unified theory of atom-centered representations and message-passing machine-learning schemes.

The Journal of chemical physics

Avec: Jigyasa Nigam , Sergey Pozdnyakov , Guillaume Fraux , Michele Ceriotti

Accelerated chemical science with AI.

Digital discovery

Avec: Seoin Back , Alán Aspuru-Guzik , Michele Ceriotti , Ganna Gryn'ova , Bartosz Grzybowski , Geun Ho Gu , Jason Hein , Kedar Hippalgaonkar , Rodrigo Hormázabal , Yousung Jung , Seonah Kim , Woo Youn Kim , Seyed Mohamad Moosavi , Juhwan Noh , Changyoung Park , Joshua Schrier , Philippe Schwaller , Koji Tsuda , Tejs Vegge , O Anatole von Lilienfeld , Aron Walsh

Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density.

Journal of chemical theory and computation

Avec: Andrea Grisafi , Alan M Lewis , Mariana Rossi , Michele Ceriotti

A data-driven interpretation of the stability of organic molecular crystals.

Chemical science

Avec: Rose K Cersonsky , Maria Pakhnova , Edgar A Engel , Michele Ceriotti

Fast evaluation of spherical harmonics with sphericart.

The Journal of chemical physics

Avec: Filippo Bigi , Guillaume Fraux , Nicholas J Browning , Michele Ceriotti

Robustness of Local Predictions in Atomistic Machine Learning Models.

Journal of chemical theory and computation

Avec: Sanggyu Chong , Federico Grasselli , Chiheb Ben Mahmoud , Joe D Morrow , Volker L Deringer , Michele Ceriotti

Prediction rigidities for data-driven chemistry.

Faraday discussions

Avec: Sanggyu Chong , Filippo Bigi , Federico Grasselli , Philip Loche , Matthias Kellner , Michele Ceriotti

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Journal of chemical theory and computation

Avec: Paraskevi Gkeka , Gabriel Stoltz , Amir Barati Farimani , Zineb Belkacemi , Michele Ceriotti , John D Chodera , Aaron R Dinner , Andrew L Ferguson , Jean-Bernard Maillet , Hervé Minoux , Christine Peter , Fabio Pietrucci , Ana Silveira , Alexandre Tkatchenko , Zofia Trstanova , Rafal Wiewiora , Tony Lelièvre

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH

Journal of chemical theory and computation

Avec: Kevin Rossi , Veronika Jurásková , Raphael Wischert , Laurent Garel , Clémence Corminbœuf , Michele Ceriotti

Réseau de co-auteurs

Michele Ceriotti 37 collaborations

Andrea Grisafi 6 collaborations

Venkat Kapil 6 collaborations

Guillaume Fraux 5 collaborations

David M Wilkins 5 collaborations

Edgar A Engel 4 collaborations

Michael J Willatt 3 collaborations

Benjamin A Helfrecht 3 collaborations

Rocio Semino 3 collaborations

Yang Yang 3 collaborations

Robert A DiStasio 3 collaborations

Piero Gasparotto 3 collaborations

Jigyasa Nigam 3 collaborations

Filippo Bigi 3 collaborations

Federico Grasselli 3 collaborations

Félix Musil 2 collaborations

Max Veit 2 collaborations

Alexander Goscinski 2 collaborations

Giovanni Pireddu 2 collaborations

Scott M Auerbach 2 collaborations

Ka Un Lao 2 collaborations

Manuel Cordova 2 collaborations

Lyndon Emsley 2 collaborations

Giulio Imbalzano 2 collaborations

Alberto Fabrizio 2 collaborations

Benjamin Meyer 2 collaborations

Clemence Corminboeuf 2 collaborations

Sergey Pozdnyakov 2 collaborations

Kevin Rossi 2 collaborations

Philip Loche 2 collaborations

Sergey N Pozdnyakov 2 collaborations

Albert P Bartók 2 collaborations

Christoph Ortner 2 collaborations

Gábor Csányi 2 collaborations

Matthias Kellner 2 collaborations

Mariana Rossi 2 collaborations

Jinggang Lan 2 collaborations

Sanggyu Chong 2 collaborations

Markus Stricker 1 collaboration

Till Junge 1 collaboration

Federico Giberti 1 collaboration

Martins Balodis 1 collaboration

Bruno Simões de Almeida 1 collaboration

Artur Stefaniuk 1 collaboration

Federico Paruzzo 1 collaboration

Albert Hofstetter 1 collaboration

Kevin K Huguenin-Dumittan 1 collaboration

David E Manolopoulos 1 collaboration

Mahdi Zamani 1 collaboration

Nicolas Tappy 1 collaboration

Duncan T L Alexander 1 collaboration

Sara Martí-Sánchez 1 collaboration

Lea Ghisalberti 1 collaboration

Quentin M Ramasse 1 collaboration

Martin Friedl 1 collaboration

Gözde Tütüncüoglu 1 collaboration

Luca Francaviglia 1 collaboration

Sebastien Bienvenue 1 collaboration

Cécile Hébert 1 collaboration

Jordi Arbiol 1 collaboration

Anna Fontcuberta I Morral 1 collaboration

Davide Bochicchio 1 collaboration

Giovanni M Pavan 1 collaboration

Ming Liu 1 collaboration

Linda Zhang 1 collaboration

Marc A Little 1 collaboration

Siyuan Yang 1 collaboration

Lifeng Ding 1 collaboration

Daniel L Holden 1 collaboration

Rafael Balderas-Xicohténcatl 1 collaboration

Donglin He 1 collaboration

Rob Clowes 1 collaboration

Samantha Y Chong 1 collaboration

Gisela Schütz 1 collaboration

Linjiang Chen 1 collaboration

Michael Hirscher 1 collaboration

Andrew I Cooper 1 collaboration

F Giberti 1 collaboration

B Cheng 1 collaboration

G A Tribello 1 collaboration

M Ceriotti 1 collaboration

Yongbin Zhuang 1 collaboration

Victor Paul Principe 1 collaboration

Sergei Kliavinek 1 collaboration

Benjamin Aaron Helfrecht 1 collaboration

Rose Kathleen Cersonsky 1 collaboration

Yair Litman 1 collaboration

Yotam M Y Feldman 1 collaboration

Davide Tisi 1 collaboration

Tomislav Begušić 1 collaboration

Karen Fidanyan 1 collaboration

Jacob Higer 1 collaboration

Tao E Li 1 collaboration

Eszter S Pós 1 collaboration

Elia Stocco 1 collaboration

George Trenins 1 collaboration

Barak Hirshberg 1 collaboration

Bingqing Cheng 1 collaboration

Guglielmo Mazzola 1 collaboration

Chris J Pickard 1 collaboration

Mehrdad Asgari 1 collaboration

Pascal A Schouwink 1 collaboration

Ilia Kochetygov 1 collaboration

Jacob Tarver 1 collaboration

Olga Trukhina 1 collaboration

Rajamani Krishna 1 collaboration

Craig M Brown 1 collaboration

Wendy L Queen 1 collaboration

Marcella Iannuzzi 1 collaboration

Vladimir V Rybkin 1 collaboration

Seoin Back 1 collaboration

Alán Aspuru-Guzik 1 collaboration

Ganna Gryn'ova 1 collaboration

Bartosz Grzybowski 1 collaboration

Geun Ho Gu 1 collaboration

Jason Hein 1 collaboration

Kedar Hippalgaonkar 1 collaboration

Rodrigo Hormázabal 1 collaboration

Yousung Jung 1 collaboration

Seonah Kim 1 collaboration

Woo Youn Kim 1 collaboration

Seyed Mohamad Moosavi 1 collaboration

Juhwan Noh 1 collaboration

Changyoung Park 1 collaboration

Joshua Schrier 1 collaboration

Philippe Schwaller 1 collaboration

Koji Tsuda 1 collaboration

Tejs Vegge 1 collaboration

O Anatole von Lilienfeld 1 collaboration

Aron Walsh 1 collaboration

Alan M Lewis 1 collaboration

Rose K Cersonsky 1 collaboration

Maria Pakhnova 1 collaboration

Nicholas J Browning 1 collaboration

Chiheb Ben Mahmoud 1 collaboration

Joe D Morrow 1 collaboration

Volker L Deringer 1 collaboration

Paraskevi Gkeka 1 collaboration

Gabriel Stoltz 1 collaboration

Amir Barati Farimani 1 collaboration

Zineb Belkacemi 1 collaboration

John D Chodera 1 collaboration

Aaron R Dinner 1 collaboration

Andrew L Ferguson 1 collaboration

Jean-Bernard Maillet 1 collaboration

Hervé Minoux 1 collaboration

Christine Peter 1 collaboration

Fabio Pietrucci 1 collaboration

Ana Silveira 1 collaboration

Alexandre Tkatchenko 1 collaboration

Zofia Trstanova 1 collaboration

Rafal Wiewiora 1 collaboration

Tony Lelièvre 1 collaboration

Veronika Jurásková 1 collaboration

Raphael Wischert 1 collaboration

Laurent Garel 1 collaboration

Clémence Corminbœuf 1 collaboration