Juan Maria Garcia Lastra

dblp:412/7405 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Generative modeling · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.912025
Kinetic Langevin Diffusion for Crystalline Materials Generation · ICML 2025
Machine learning › Generative modeling › diffusion model
periodic material generation
0.912025
Kinetic Langevin Diffusion for Crystalline Materials Generation · ICML 2025
Computational science and engineering
materials science
0.312025
Kinetic Langevin Diffusion for Crystalline Materials Generation · ICML 2025

Methods — techniques the papers use, named apart from their topics

trivialized diffusion model · 1.7kinetic langevin diffusion · 1.7
YearPublicationVenuePosition
2025 Kinetic Langevin Diffusion for Crystalline Materials Generation
abstract
Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds. Notably, the treatment of fractional coordinates representing atomic positions in the unit cell requires careful consideration, as they lie on a hypertorus. In this work, we introduce Kinetic Langevin Diffusion for Materials (KLDM), a novel diffusion model for crystalline materials generation, where the key innovation resides in the modeling of the coordinates. Instead of resorting to Riemannian diffusion on the hypertorus directly, we generalize Trivialized Diffusion Model (TDM) to account for the symmetries inherent to crystals. By coupling coordinates with auxiliary Euclidean variables representing velocities, the diffusion process is now offset to a flat space. This allows us to effectively perform diffusion on the hypertorus while providing a training objective that accounts for the periodic translation symmetry of the true data distribution. We evaluate KLDM on both Crystal Structure Prediction (CSP) and De-novo Generation (DNG) tasks, demonstrating its competitive performance with current state-of-the-art models.
François R. J. Cornet, Federico Bergamin, Arghya Bhowmik, Juan Maria Garcia Lastra, Jes Frellsen, Mikkel N. Schmidt
ICML4