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Xixian Liu

dblp:399/9033 · DBLP profile ↗
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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
3D vision · 33% Generative modeling · 33% Learning theory · 33%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Learning theory › distributional assumptions
anisotropic noise
0.912025
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields · NeurIPS 2025
Computer vision › 3D vision
molecular structure
0.912025
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields · NeurIPS 2025
Machine learning › Generative modeling
variational autoencoder
0.912025
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields · NeurIPS 2025
Computational science and engineering
computational chemistry
0.912025
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields · NeurIPS 2025

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

gaussian covariance modeling · 1.7equivariant neural network · 1.7
YearPublicationVenuePosition
2025 Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields
abstract
Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To address these limitations, we propose a novel denoising framework AniDS: Anisotropic Variational Autoencoder for 3D Molecular Denoising. AniDS introduces a structure-aware anisotropic noise generator that can produce atom-specific, full covariance matrices for Gaussian noise distributions to better reflect directional and structural variability in molecular systems. These covariances are derived from pairwise atomic interactions as anisotropic corrections to an isotropic base. Our design ensures that the resulting covariance matrices are symmetric, positive semi-definite, and SO(3)-equivariant, while providing greater capacity to model complex molecular dynamics. Extensive experiments show that AniDS outperforms prior isotropic and homoscedastic denoising models and other leading methods on the MD17 and OC22 benchmarks, achieving average relative improvements of 8.9% and 6.2% in force prediction accuracy. Our case study on a crystal and molecule structure shows that AniDS adaptively suppresses noise along the bonding direction, consistent with physicochemical principles. Our code is available at https://github.com/ZeroKnighting/AniDS.
Xixian Liu, Zhiyuan Liu 0001, Yurou Liu, Yang Liu 0005, Ziheng Lu, Wenbing Huang 0001, Yang Zhang 0094, Yixin Cao 0002
NeurIPS1