EDBT 2026 Demo / reviewers in the wild / expert
Yi-Ming Zhao
dblp:429/9950
· DBLP profile ↗
1ranked-venue papers
0as first author
1since 2021 · last 2026
—ORCID · none
Domains — the database's venue-derived domains; a paper can count in several
Artificial intelligence and machine learning · 1 · 1 since 2021Graphics, computer vision, multimedia, augmented reality and games · 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.
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Computational science and engineering · 100% | |
| Artificial intelligence
1 paper |
3D vision · 50% Graph learning · 50% |
Topics — the 4 heaviest of 6, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Machine learning › Graph learning › graph neural network › geometric graph neural network
equivariant graph neural network |
1.0 | 1 | 2026 | Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026 |
Computer vision › 3D vision
geometric deep learning |
1.0 | 1 | 2026 | Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026 |
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential |
1.0 | 1 | 2026 | Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026 |
Computational science and engineering
materials science |
1.0 | 1 | 2026 | Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026 |
Methods — techniques the papers use, named apart from their topics
layer-wise supervision · 2.0equivariant graph neural network · 2.0
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2026 | Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure OptimizationabstractStructure optimization, which yields the relaxed structure (minimum‑energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density‑functional theory (DFT) are computationally intensive. Machine learning (ML) has emerged to alleviate this bottleneck but suffers from two major limitations: (i) existing models operate mainly on atoms, leaving lattice vectors implicit despite their critical role in structural optimization; and (ii) they often rely on multi-stage, non-end-to-end workflows that are prone to error accumulation. Here, we present E³Relax, an end-to-end equivariant graph neural network that maps an unrelaxed crystal directly to its relaxed structure. E³Relax promotes both atoms and lattice vectors to graph nodes endowed with dual scalar–vector features, enabling unified and symmetry‑preserving modeling of atomic displacements and lattice deformations. A layer‑wise supervision strategy forces every network depth to make a physically meaningful refinement, mimicking the incremental convergence of DFT while preserving a fully end‑to‑end pipeline. We evaluate E³Relax on four benchmark datasets and demonstrate that it achieves remarkable accuracy and efficiency. Through DFT validations, we show that the structures predicted by E³Relax are energetically favorable, making them suitable as high-quality initial configurations to accelerate DFT calculations. Ziduo Yang, Yi-Ming Zhao |
AAAI | 2 |