Yi-Ming Zhao

dblp:429/9950 · DBLP profile ↗
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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

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning › graph neural network › geometric graph neural network
equivariant graph neural network
1.012026
Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026
Computer vision › 3D vision
geometric deep learning
1.012026
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
1.012026
Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization · AAAI 2026
Computational science and engineering
materials science
1.012026
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
YearPublicationVenuePosition
2026 Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization
abstract
Structure 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
AAAI2