Oskar B. Andersson

dblp:388/8198 · 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
crystal structure generation
0.912025
WyckoffDiff - A Generative Diffusion Model for Crystal Symmetry · ICML 2025
Machine learning › Generative modeling
diffusion model
0.912025
WyckoffDiff - A Generative Diffusion Model for Crystal Symmetry · ICML 2025
Computational science and engineering
materials science
0.912025
WyckoffDiff - A Generative Diffusion Model for Crystal Symmetry · ICML 2025

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

wyckoff representation · 1.7neural network architecture · 1.7discrete diffusion · 1.7
YearPublicationVenuePosition
2025 WyckoffDiff - A Generative Diffusion Model for Crystal Symmetry
abstract
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fréchet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. As a proof-of-concept study, we use WyckoffDiff to find new materials below the convex hull of thermodynamical stability.
Filip Ekström Kelvinius, Oskar B. Andersson, Abhijith S. Parackal, Dong Qian, Rickard Armiento, Fredrik Lindsten
ICML2