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A smooth basis for atomistic machine learning

Publications associées (32)

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

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Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

A Streamline Upwind Petrov-Galerkin Reduced Order Method for Advection-Dominated Partial Differential Equations Under Optimal Control

Gianluigi Rozza, Fabio Zoccolan

In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

Walter De Gruyter Gmbh2024

Randomized flexible GMRES with deflated restarting

Emeric Martin, Laura Grigori

For a high-dimensional problem, a randomized Gram-Schmidt (RGS) algorithm is beneficial in terms of both computational cost and numerical stability. We apply this dimension reduction technique by random sketching to Krylov subspace methods, e.g., to the ge ...

Springer2024

SPEEDING UP KRYLOV SUBSPACE METHODS FOR COMPUTING f(A)b VIA RANDOMIZATION

Daniel Kressner, Alice Cortinovis

This work is concerned with the computation of the action of a matrix function f(A), such as the matrix exponential or the matrix square root, on a vector b. For a general matrix A, this can be done by computing the compression of A onto a suitable Krylov ...

Siam Publications2024

COMMUNICATION LOWER BOUNDS AND OPTIMAL ALGORITHMS FOR MULTIPLE TENSOR-TIMES-MATRIX COMPUTATION

Laura Grigori

Multiple tensor-times-matrix (Multi-TTM) is a key computation in algorithms for computing and operating with the Tucker tensor decomposition, which is frequently used in multidimensional data analysis. We establish communication lower bounds that determine ...

Siam Publications2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Adaptive isogeometric methods with C-1 (truncated) hierarchical splines on planar multi-patch domains

Rafael Vazquez Hernandez

Isogeometric analysis is a powerful paradigm which exploits the high smoothness of splines for the numerical solution of high order partial differential equations. However, the tensor-product structure of standard multivariate B-spline models is not well s ...

WORLD SCIENTIFIC PUBL CO PTE LTD2023

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Fabio Nobile, Yoshihito Kazashi, Fabio Zoccolan

In this paper, we set the mathematical foundations of the Dynamical Low-Rank Approximation (DLRA) method for stochastic differential equations (SDEs). DLRA aims at approximating the solution as a linear combination of a small number of basis vectors with r ...

American Mathematical Society (AMS)2024

Low-Rank Tensor Methods for High-Dimensional Problems

Christoph Max Strössner

In this thesis, we propose and analyze novel numerical algorithms for solving three different high-dimensional problems involving tensors. The commonality of these problems is that the tensors can potentially be well approximated in low-rank formats. Ident ...

EPFL2023

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

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We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...

Amer Chemical Soc2023

Outlier-free spline spaces for isogeometric discretizations of biharmonic and polyharmonic eigenvalue problems

Espen Sande

We present outlier-free isogeometric Galerkin discretizations of eigenvalue problems related to the biharmonic and the polyharmonic operator in the univariate setting. These are Galerkin discretizations in certain spline subspaces that provide accurate app ...

Elsevier Science Sa2023

Spectral representation of EEG data using learned graphs with application to motor imagery decoding

Dimitri Nestor Alice Van De Ville, Hamid Behjat, Maliheh Miri

Electroencephalography (EEG) data entail a complex spatiotemporal structure that reflects ongoing organi-zation of brain activity. Characterization of the spatial patterns is an indispensable step in numerous EEG processing pipelines. We present a novel me ...

Elsevier Sci Ltd2023

Effective field theory of the two Higgs doublet model

Timothy Cohen

We revisit the effective field theory of the two Higgs doublet model at tree level. The introduction of a novel basis in the UV theory allows us to derive matching coefficients in the effective description that resum important contributions from the Higgs ...

Springer Nature2023

Rank-Adaptive Time Integration Of Tree Tensor Networks

Gianluca Ceruti

A rank-adaptive integrator for the approximate solution of high-order tensor differential equations by tree tensor networks is proposed and analyzed. In a recursion from the leaves to the root, the integrator updates bases and then evolves connection tenso ...

SIAM PUBLICATIONS2023

Emergent non-Hermitian localization phenomena in the synthetic space of zero-dimensional bosonic systems

Fabrizio Minganti

Phase transitions in non-Hermitian systems are at the focus of cutting edge theoretical and experimental research. On the one hand, parity-time- (PT-) and anti-PT-symmetric physics have gained ever-growing interest, due to the existence of non-Hermitian sp ...

AMER PHYSICAL SOC2023

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

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022