Data-efficient learning of exchange-correlation functionals with differentiable DFT

Machine Learning: Science and Technology IOP Publishing (2026)

Authors:

Antonius v. Strachwitz, Karim Kacper Kacper Alaa El-Din, Ana C C. Dutra, Sam M Vinko

Abstract:

<jats:title>Abstract</jats:title> <jats:p>Machine learning (ML) density functional approximations (DFAs) have seen a lot of interest in recent years, often being touted as the replacement for well-established non-empirical DFAs, which still dominate the field. Although highly accurate, ML-DFAs typically rely on large amounts of data, are computationally expensive, and fail to generalize beyond their training domain. In this work we show that differentiable DFT with Kohn-Sham (KS) regularization can be used to accurately capture the behaviour of known local density approximations (LDA) from small sets of synthetic data without using localized density information. At the same time our analysis shows a strong dependence of the learning on both the amount and type of data as well as on model initialization. By enabling accurate learning from sparse energy data, this approach paves the way towards the development of custom ML-DFAs trained directly on limited experimental or high-level quantum chemistry datasets.</jats:p>

Suppression of pair beam instabilities in a laboratory analogue of blazar pair cascades

Proceedings of the National Academy of Sciences National Academy of Sciences 122:45 (2025) e2513365122

Authors:

Charles Arrowsmith, Francesco Miniati, Pablo J Bilbao, Pascal Simon, Archie Bott, Stephane Burger, Hui Chen, Filipe D Cruz, Tristan Davenne, Anthony Dyson, Ilias Efthymiopoulos, Dustin H Froula, Alice Goillot, Jon T Gudmundsson, Dan Haberberger, Jack WD Halliday, Thomas Hodge, Brian T Huffman, Sam Iaquinta, G Marshall, Brian Reville, Subir Sarkar, Alexander Schekochihin, Luis O Silva, Raspberry Simpson, Vasiliki Stergiou, Raoul MGM Trines, Thibault Vieu, Nikolaos Charitonidis, Robert Bingham, Gianluca Gregori

Abstract:

The generation of dense electron-positron pair beams in the laboratory can enable direct tests of theoretical models of γ-ray bursts and active galactic nuclei. We have successfully achieved this using ultrarelativistic protons accelerated by the Super Proton Synchrotron at (CERN). In the first application of this experimental platform, the stability of the pair beam is studied as it propagates through a meter-length plasma, analogous to TeV γ-ray-induced pair cascades in the intergalactic medium. It has been argued that pair beam instabilities disrupt the cascade, thus accounting for the observed lack of reprocessed GeV emission from TeV blazars. If true, this would remove the need for a moderate strength intergalactic magnetic field to explain the observations. We find that the pair beam instability is suppressed if the beam is not perfectly collimated or monochromatic, hence the lower limit to the intergalactic magnetic field inferred from γ-ray observations of blazars is robust.

Modeling partially-ionized dense plasma using wavepacket molecular dynamics

(2025)

Authors:

Daniel Plummer, Pontus Svensson, Wiktor Jasniak, Patrick Hollebon, Sam M Vinko, Gianluca Gregori

Learning heat transport kernels using a nonlocal heat transport theory-informed neural network

Physical Review Research American Physical Society (APS) 7:4 (2025) L042017

Authors:

Mufei Luo, Charles Heaton, Yizhen Wang, Daniel Plummer, Mila Fitzgerald, Francesco Miniati, Sam M Vinko, Gianluca Gregori

Abstract:

<jats:p>We present a data-driven framework for the modeling of nonlocal heat transport in plasmas using a nonlocal theory-informed neural network trained on kinetic particle-in-cell simulations that span both local and nonlocal regimes. The model learns spatio-temporal heat flux kernels directly from simulation data, capturing dynamic transport behaviors beyond the reach of classical formulations. Unlike time-independent kernel models such as Luciani-Mora-Virmont and Schurtz-Nicolaï-Busquet models, our approach yields physically grounded, time-evolving kernels that adapt to varying plasma conditions. The resulting predictions show strong agreement with kinetic benchmarks across regimes. This offers a promising direction for data-driven modeling of nonlocal heat transport and contributes to a deeper understanding of plasma dynamics.</jats:p>

Time-Embedded Convolutional Neural Networks for Modeling Plasma Heat Transport

(2025)

Authors:

Mufei Luo, Charles Heaton, Yizhen Wang, Daniel Plummer, Mila Fitzgerald, Francesco Miniati, Sam M Vinko, Gianluca Gregori