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Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Related publications (31)

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

Scaling behavior of bedload transport: what if Bagnold was right?

Christophe Ancey

There is a paradox in the relationship between bedload transport rates and flow variables: laboratory and field studies have reported on how bedload transport rates depend on flow variables through a power law, but none of the empirical laws fitted to the ...

2023

Acute TNF alpha levels predict cognitive impairment 6-9 months after COVID-19 infection

Dimitri Nestor Alice Van De Ville, Alessandra Griffa, Alexandre Cionca, Idris Guessous

Background: A neurocognitive phenotype of post-COVID-19 infection has recently been described that is characterized by a lack of awareness of memory impairment (i.e., anosognosia), altered functional connectivity in the brain's default mode and limbic netw ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Uncertainty quantification in machine learning for engineering design and health prognostics: A tutorial

Olga Fink, Luca Biggio

On top of machine learning (ML) models, uncertainty quantification (UQ) functions as an essential layer of safety assurance that could lead to more principled decision making by enabling sound risk assessment and management. The safety and reliability impr ...

2023

Semi-Supervised Deep Learning Representations in Earth Observation Based Forest Management

Devis Tuia, Oleg Antropov, Sudipan Saha, Marc Conrad Russwurm, Lloyd Haydn Hughes

In this study, we examine the potential of several self-supervised deep learning models in predicting forest attributes and detecting forest changes using ESA Sentinel-1 and Sentinel-2 images. The performance of the proposed deep learning models is compare ...

The Institute of Electrical and Electronics Engineers, Inc2023

Diverse parameters of ambulatory knee moments differ with medial knee osteoarthritis severity and are combinable into a severity index

Julien Favre, Brigitte Jolles-Haeberli

Objective: To characterize ambulatory knee moments with respect to medial knee osteoarthritis (OA) severity comprehensively and to assess the possibility of developing a severity index combining knee moment parameters. ...

FRONTIERS MEDIA SA2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Experimental Validation of a Unified and Linear State Estimation Method for Hybrid AC/DC Microgrids

Mario Paolone, Willem Lambrichts

This paper presents the experimental validation of a linear recursive state estimation (SE) process for hybrid AC/DC microgrids proposed in the authors' previous work. The SE uses a unified and linear measurement model that relies on the use of synchronize ...

IEEE2023