works on

From the 1 of 668 papers with an AI index.

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20022026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2021Show all

41 papers · 1 filter

math.OC2021★ 1 cited

Optimal vaccination: Various (counter) intuitive examples

Jean-François Delmas, Dylan Dronnier, Pierre-André Zitt

In previous articles, we formalized the problem of optimal allocation strategies for a (perfect) vaccine in an infinite-dimensional metapopulation model. The aim of the current pap…

math.AP2021★ 1 cited

Computational statistical physics and hypocoercivity

Gabriel Stoltz

This note provides an introduction to molecular dynamics, the computational implementation of the theory of statistical physics. The discussion is focused on the properties of Lang…

cs.LG2021★ 1 cited

A deep language model to predict metabolic network equilibria

François Charton, Amaury Hayat, Sean T. McQuade +2

We show that deep learning models, and especially architectures like the Transformer, originally intended for natural language, can be trained on randomly generated datasets to pre…

math.OC2021

The Capra-subdifferential of the l0 pseudonorm

Adrien Le Franc, Jean-Philippe Chancelier, Michel de Lara

The l0 pseudonorm counts the nonzero coordinates of a vector. It is often used in optimization problems to enforce the sparsity of the solution. However, this function is nonconvex…

stat.CO2021★ 8 cited

Optimal friction matrix for underdamped Langevin sampling

Martin Chak, Nikolas Kantas, Tony Lelièvre +1

A systematic procedure for optimising the friction coefficient in underdamped Langevin dynamics as a sampling tool is given by taking the gradient of the associated asymptotic vari…

math.OC2021★ 2 cited

Effective reproduction number: Convexity, invariance and cordons sanitaires

Jean-François Delmas, Dylan Dronnier, Pierre-André Zitt

We consider the problem of optimal allocation strategies for a (perfect) vaccine in an infinite-metapopulation model (including SIS, SIR, SEIR,. . .), when the loss function is giv…