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Optimal radial basis for density-based atomic representations

Publications associées (28)

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

Florent Gérard Krzakala, Lenka Zdeborová, Hugo Chao Cui

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, Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud

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

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

Florent Gérard Krzakala, Lenka Zdeborová, Hugo Chao Cui

2023

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

Francesco Aquilante

Amer Chemical Soc2023

\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

ELSEVIER2023

From Kernel Methods to Neural Networks: A Unifying Variational Formulation

Michaël Unser

Springer2023