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Peining Zhang

dblp:329/3822 · DBLP profile ↗
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1ranked-venue papers
1as 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 first-author · 1 since 2021Graphics, computer vision, multimedia, augmented reality and games · 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
Generative modeling · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling › molecular generation
3d molecule generation
1.012026
VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing · AAAI 2026
Machine learning › Generative modeling
diffusion model
1.012026
VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing · AAAI 2026
Bioinformatics and computational biology
molecular conformation
0.312026
VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing · AAAI 2026

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

preconditioning · 2.0annealing schedule · 2.0SE(3)-equivariant network · 2.0
YearPublicationVenuePosition
2026 VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing
abstract
Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often produce geometrically inaccurate structures, as they have difficulty capturing the multimodal distributions of molecular conformations. In contrast, denoising diffusion models are more accurate but suffer from slow sampling, a limitation attributed to sub-optimal integration between diffusion dynamics and SE(3)‑equivariant architectures. To address this, we propose VEDA, a unified SE(3)-equivariant framework that combines variance-exploding diffusion with annealing to efficiently generate conformationally accurate 3D molecular structures. Specifically, our key technical contributions include: (1) a VE schedule that enables noise injection functionally analogous to simulated annealing, improving 3D accuracy and reducing relaxation energy; (2) a novel preconditioning scheme that reconciles the coordinate-predicting nature of SE(3)-equivariant networks with a residual-based diffusion objective, and (3) a new arcsin-based scheduler that concentrates sampling in critical intervals of the logarithmic signal-to-noise ratio. On the QM9 and GEOM-DRUGS datasets, VEDA matches the sampling efficiency of flow-based models, achieving state-of-the-art valency stability and validity with only 100 sampling steps. More importantly, VEDA's generated structures are remarkably stable, as measured by their relaxation energy (Delta E_relax) during GFN2-xTB optimization. The median energy change is only 1.72kcal/mol, significantly lower than the 32.3kcal/mol from its architectural baseline, SemlaFlow. Our framework demonstrates that principled integration of VE diffusion with SE(3)-equivariant architectures can achieve both high chemical accuracy and computational efficiency.
Peining Zhang, Jinbo Bi, Minghu Song
AAAI1