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Zachary Krueger

dblp:412/5263 · DBLP profile ↗
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1ranked-venue papers
0as 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 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 · 50% Efficient and distributed learning · 50%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 3 heaviest of 4, 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
0.912025
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations · NeurIPS 2025
Machine learning › Efficient and distributed learning
model compression
0.912025
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations · NeurIPS 2025
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential
0.312025
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations · NeurIPS 2025

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

tensor decomposition · 1.7path-weight sharing · 1.7CP decomposition · 1.7
YearPublicationVenuePosition
2025 Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations
abstract
SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks whose CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L^3) CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree. The resulting layer acts as a plug-and-play replacement for tensor products in existing networks, and the computational complexity of tensor products is reduced from O(L^6) to O(L^4). We evaluate TDNs on PubChemQCR, a newly curated molecular relaxation dataset containing 105 million DFT-calculated snapshots. We also use existing datasets, including OC20, and OC22. Results show that TDNs achieve competitive performance with dramatic speedup in computations. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).
Yuchao Lin, Cong Fu 0003, Zachary Krueger, Haiyang Yu 0005, Maho Nakata, Jianwen Xie, Emine Küçükbenli, Xiaofeng Qian, Shuiwang Ji
NeurIPS3