L'apprentissage automatique en dynamique moléculaire

Dans cours

PHYS-754: Lecture series on scientific machine learning

This lecture presents ongoing work on how scientific questions can be tackled using machine learning. Machine learning enables extracting knowledge from data computationally and in an automatized way. We will learn on examples how this is influencing the v ...

Description

Cette séance de cours présente des exemples de recherche sur l'application de l'apprentissage automatique à la dynamique moléculaire, aux matériaux et à la chimie. En commençant par la régression linéaire et la régression polynomiale, il progresse vers la régression du noyau et les réseaux neuronaux. L'accent est mis sur la création de fonctionnalités significatives qui capturent des informations et des symétries pertinentes dans le système. La séance de cours traite d'un document sur l'utilisation des réseaux neuronaux pour modéliser efficacement les surfaces d'énergie potentielles, soulignant l'importance de la généralisabilité. Il se penche ensuite sur un autre article qui unifie la modélisation des matériaux et des molécules en utilisant les densités atomiques voisines et les fonctions gaussiennes. La séance de cours se termine par une discussion sur la régression du noyau et les noyaux structurés en relation avec la prédiction de l'énergie moléculaire.

Cette vidéo est disponible exclusivement sur Mediaspace pour un public restreint. Veuillez vous connecter à Mediaspace pour y accéder si vous disposez des autorisations nécessaires.

Regarder sur Mediaspace

Enseignant·e·s (10)

Lenka Zdeborová

Lenka Zdeborová is a Professor of Physics and of Computer Science in École Polytechnique Fédérale de Lausanne where she leads the Statistical Physics of Computation Laboratory. She received a PhD in physics from University Paris-Sud and from Charles University in Prague in 2008. She spent two years in the Los Alamos National Laboratory as the Director's Postdoctoral Fellow. Between 2010 and 2020 she was a researcher at CNRS working in the Institute of Theoretical Physics in CEA Saclay, France. In 2014, she was awarded the CNRS bronze medal, in 2016 Philippe Meyer prize in theoretical physics and an ERC Starting Grant, in 2018 the Irène Joliot-Curie prize, in 2021 the Gibbs lectureship of AMS. She is an editorial board member for Journal of Physics A, Physical Review E, Physical Review X, SIMODS, Machine Learning: Science and Technology, and Information and Inference. Lenka's expertise is in applications of concepts from statistical physics, such as advanced mean field methods, replica method and related message-passing algorithms, to problems in machine learning, signal processing, inference and optimization. She enjoys erasing the boundaries between theoretical physics, mathematics and computer science.

Anne-Clémence Corminboeuf

David Richard Harvey

Alexander Mathis

Alexander studied pure mathematics with a minor in logic and theory of science at the Ludwig Maximilians University in Munich. For his PhD also at LMU, he worked on optimal coding approaches to elucidate the properties of grid cells. As a postdoctoral fellow with Prof. Venkatesh N. Murthy at Harvard University and Prof. Matthias Bethge at Tuebingen AI, he decided to study olfactory behaviors such as odor-guided navigation, social behaviors and the cocktail party problem in mice. During this time, he increasingly got interested sensorimotor behaviors beyond olfaction and started working on proprioception, motor adaption, as well as computer vision tools for measuring animal behavior. In his group, he is interested in elucidating how the brain gives rise to adaptive behavior. One of the major goals is to synthesize large datasets into computationally useful information. For those purposes, he develops algorithms and systems to analyze animal behavior (e.g. DeepLabCut), neural data, as well as creates experimentally testable computational models.

Source officielle