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Angela Pak

dblp:408/9957 · 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 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.912025
Space Group Equivariant Crystal Diffusion · NeurIPS 2025
Machine learning › Generative modeling › diffusion model › geometric diffusion model
equivariant diffusion model
0.912025
Space Group Equivariant Crystal Diffusion · NeurIPS 2025
Computational science and engineering › materials science › materials discovery
crystal structure generation
0.912025
Space Group Equivariant Crystal Diffusion · NeurIPS 2025
Computational science and engineering
materials informatics
0.912025
Space Group Equivariant Crystal Diffusion · NeurIPS 2025

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

transformer-based autoregressive sampling · 1.7equivariant vector field · 1.7SE(3)-invariant sampling · 1.7
YearPublicationVenuePosition
2025 Space Group Equivariant Crystal Diffusion
abstract
Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space groups. Crucially, these space group symmetries are known to heavily influence materials properties. We propose SGEquiDiff, a crystal generative model which naturally handles space group constraints with space group invariant likelihoods. SGEquiDiff consists of an SE(3)-invariant, telescoping discrete sampler of crystal lattices; permutation-invariant, transformer-based autoregressive sampling of Wyckoff positions, elements, and numbers of symmetrically unique atoms; and space group equivariant diffusion of atomic coordinates. We show that space group equivariant vector fields automatically live in the tangent spaces of the Wyckoff positions. SGEquiDiff achieves state-of-the-art performance on standard benchmark datasets as assessed by quantitative proxy metrics and quantum mechanical calculations. Our code is available at https://github.com/rees-c/sgequidiff.
Rees Chang, Angela Pak, Alex Guerra, Ni Zhan 0001, Nick Richardson, Elif Ertekin, Ryan P. Adams
NeurIPS2