Publications by Andrea Grisafi

Effect of a temperature gradient on the screening properties of ionic fluids

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

AMER PHYSICAL SOC2023

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Andrea Grisafi, Max David Veit, Jigyasa Nigam

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Andrea Grisafi, Jigyasa Nigam

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Physics-enhanced machine learning with symmetry-adapted and long-range representations

Andrea Grisafi

Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...

EPFL2021

Learning Electron Densities in the Condensed Phase

Michele Ceriotti, Andrea Grisafi

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centered auxiliary basis, which enables an accurate expansion of the all-electron density in a form suitable ...

AMER CHEMICAL SOC2021

Physics-Inspired Structural Representations for Molecules and Materials

Félix Benedito Clément Musil, Michele Ceriotti, Andrea Grisafi

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atom ...

AMER CHEMICAL SOC2021

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Anne-Clémence Corminboeuf, Alberto Fabrizio, Andrea Grisafi, Ksenia Briling

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Electron density learning of non-covalent systems

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, Andrea Grisafi, Benjamin André René Meyer

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Incorporating long-range physics in atomic-scale machine learning

Michele Ceriotti, Andrea Grisafi

The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that depend on the configu ...

2019

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Yang Yang

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Michele Ceriotti, Mariana Rossi Carvalho, Andrea Grisafi

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

2019

Learning (from/about) the ground-state electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

AMER CHEMICAL SOC2019

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

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Yang Yang

While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizabil ...

2019

Transferable Machine-Learning Model of the Electron Density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

2018

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins, Andrea Grisafi

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

Amer Physical Soc2017