VLDB 2026 Research / reviewers in the wild / expert
Chen Hao Xia
dblp:412/7296
· DBLP profile ↗
1ranked-venue papers
1as 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 first-author · 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 |
Graph learning · 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
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Machine learning › Graph learning › graph neural network › geometric graph neural network
equivariant graph neural network |
0.9 | 1 | 2025 | Learning the Electronic Hamiltonian of Large Atomic Structures · ICML 2025 |
Machine learning › Graph learning
graph neural network |
0.9 | 1 | 2025 | Learning the Electronic Hamiltonian of Large Atomic Structures · ICML 2025 |
Computational science and engineering › materials science
materials science simulation |
0.9 | 1 | 2025 | Learning the Electronic Hamiltonian of Large Atomic Structures · ICML 2025 |
Methods — techniques the papers use, named apart from their topics
local partitioning · 1.7density functional theory · 1.7
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2025 | Learning the Electronic Hamiltonian of Large Atomic StructuresabstractGraph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small and/or repeatable unit cells (i.e., molecules and periodic crystals). Realistic systems are, however, non-ideal and generally characterized by higher structural complexity. As such, they require large (10+ {Å}) unit cells and thousands of atoms to be accurately described. At these scales, DFT becomes computationally prohibitive, making GNNs especially attractive. In this work, we present a strictly local equivariant GNN capable of learning the electronic Hamiltonian (H) of realistically extended materials. It incorporates an augmented partitioning approach that enables training on arbitrarily large structures while preserving local atomic environments beyond boundaries. We demonstrate its capabilities by predicting the electronic Hamiltonian of various systems with up to 3,000 nodes (atoms), 500,000+ edges, 28 million orbital interactions (nonzero entries of H), and $\leq$0.53% error in the eigenvalue spectra. Our work expands the applicability of current electronic property prediction methods to some of the most challenging cases encountered in computational materials science, namely systems with disorder, interfaces, and defects. Chen Hao Xia, Manasa Kaniselvan, Alexandros Nikolaos Ziogas, Marko Mladenovic, Rayen Mahjoub, Alexander Maeder, Mathieu Luisier |
ICML | 1 |