Publications associées à Optimal radial basis for density-based atomic representations

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

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

Multiplicity-free Representations of Algebraic Groups

Donna Testerman, Martin W. Liebeck

Let K be an algebraically closed field of characteristic zero, and let G be a connected reductive algebraic group over K. We address the problem of classifying triples (G, H, V ), where H is a proper connected subgroup of G, and V is a finitedimensional ir ...

Amer Mathematical Soc2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

Arnout Jan J Devos

Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

EPFL2024

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

Elsevier Science Sa2024

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

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

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

Bayes-optimal Learning of Deep Random Networks of Extensive-width

Hugo Chao Cui, Florent Gérard Krzakala, Lenka Zdeborová

We consider the problem of learning a target function corresponding to a deep, extensive-width, non-linear neural network with random Gaussian weights. We consider the asymptotic limit where the number of samples, the input dimension and the network width ...

2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

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

Francesco Aquilante

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

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Chiheb Ben Mahmoud, Federico Grasselli, Sanggyu Chong

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

Lucien Fabrice Krapp

Proteins, the central building blocks of life, play pivotal roles in nearly every biological function. To do so, these macromolecular structures interact with their surrounding environment in complex ways, leading to diverse functional behaviors. The predi ...

EPFL2023

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

The multivariate Serre conjecture ring

Luc Guyot

It is well-known that for any integral domain R, the Serre conjecture ring R(X), i.e., the localization of the univariate polynomial ring R[X] at monic polynomials, is a Bezout domain of Krull dimension

Academic Press Inc Elsevier Science2023

Distributional Regression and Autoregression via Optimal Transport

Laya Ghodrati

We present a framework for performing regression when both covariate and response are probability distributions on a compact and convex subset of

\R^d

. Our regression model is based on the theory of optimal transport and links the conditional Fr'echet m ...

EPFL2023

Improving algal bloom detection using spectroscopic analysis and machine learning: A case study in a large artificial reservoir, South Korea

Trung-Dung Hoang, Thanh Trung Huynh

The prediction of algal blooms using traditional water quality indicators is expensive, labor-intensive, and timeconsuming, making it challenging to meet the critical requirement of timely monitoring for prompt management. Using optical measures for foreca ...

ELSEVIER2023

From Kernel Methods to Neural Networks: A Unifying Variational Formulation

Michaël Unser

The minimization of a data-fidelity term and an additive regularization functional gives rise to a powerful framework for supervised learning. In this paper, we present a unifying regularization functional that depends on an operator L\documentclass[12pt]{ ...

Springer2023