Publications associées à Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

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

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

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

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Reduced Training Data for Laser Ultrasound Signal Interpretation by Neural Networks

Romain Christophe Rémy Fleury, Janez Rus

The performance of machine learning algorithms is conditioned by the availability of training datasets, which is especially true for the field of nondestructive evaluation. Here we propose one reconfigurable specimen instead of numerous reference specimens ...

2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Sparse autoregressive neural networks for classical spin systems

Giuseppe Carleo, Dian Wu, Indaco Biazzo

Efficient sampling and approximation of Boltzmann distributions involving large sets of binary variables, or spins, are pivotal in diverse scientific fields even beyond physics. Recent advances in generative neural networks have significantly impacted this ...

Iop Publishing Ltd2024

Machine Learning for Modeling Stock Returns

Teng Andrea Xu

Throughout history, the pace of knowledge and information sharing has evolved into an unthinkable speed and media. At the end of the XVII century, in Europe, the ideas that would shape the "Age of Enlightenment" were slowly being developed in coffeehouses, ...

EPFL2024

Task-driven neural network models predict neural dynamics of proprioception: Experimental data, activations and predictions of neural network models

Axel Bisi, Alberto Silvio Chiappa, Alexander Mathis, Alessandro Marin Vargas

Here we provide the neural data, activation and predictions for the best models and result dataframes of our article "Task-driven neural network models predict neural dynamics of proprioception". It contains the behavioral and neural experimental data (cu ...

EPFL Infoscience2024

Topics in statistical physics of high-dimensional machine learning

Hugo Chao Cui

In the past few years, Machine Learning (ML) techniques have ushered in a paradigm shift, allowing the harnessing of ever more abundant sources of data to automate complex tasks. The technical workhorse behind these important breakthroughs arguably lies in ...

EPFL2024

Infusing structured knowledge priors in neural models for sample-efficient symbolic reasoning

Mattia Atzeni

The ability to reason, plan and solve highly abstract problems is a hallmark of human intelligence. Recent advancements in artificial intelligence, propelled by deep neural networks, have revolutionized disciplines like computer vision and natural language ...

EPFL2024

Mitigating Object Dependencies: Improving Point Cloud Self-Supervised Learning through Object Exchange

Mathieu Salzmann, Sabine Süsstrunk, Tong Zhang, Yi Wu

In the realm of point cloud scene understanding, particularly in indoor scenes, objects are arranged following human habits, resulting in objects of certain semantics being closely positioned and displaying notable inter-object correlations. This can creat ...

2024

Deep learning approach for identification of H II regions during reionization in 21-cm observations - II. Foreground contamination

Michele Bianco, Jean-Paul Richard Kneib, Emma Elizabeth Tolley, Tianyue Chen

The upcoming Square Kilometre Array Observatory will produce images of neutral hydrogen distribution during the epoch of reionization by observing the corresponding 21-cm signal. However, the 21-cm signal will be subject to instrumental limitations such as ...

Oxford Univ Press2024

Safe Deep Neural Networks

Kyle Michael Matoba

The capabilities of deep learning systems have advanced much faster than our ability to understand them. Whilst the gains from deep neural networks (DNNs) are significant, they are accompanied by a growing risk and gravity of a bad outcome. This is troubli ...

EPFL2024

Roughness Evolution Induced by Third-Body Wear

Jean-François Molinari, Tobias Brink, Antonio Joaquin Garcia Suarez

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

2024

Deep Learning Theory Through the Lens of Diagonal Linear Networks

Scott William Pesme

In this PhD manuscript, we explore optimisation phenomena which occur in complex neural networks through the lens of

2

-layer diagonal linear networks. This rudimentary architecture, which consists of a two layer feedforward linear network with a diagonal ...

EPFL2024

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

The 2024 Magnonics Roadmap

Dirk Grundler, Benedetta Flebus, Ping Che, Wei Zhang, Thomas Yu, Qi Wang

Magnonics is a research field that has gained an increasing interest in both the fundamental and applied sciences in recent years. This field aims to explore and functionalize collective spin excitations in magnetically ordered materials for modern informa ...

2024