FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials

High-throughput inference remains a central challenge for equivariant machine-learned interatomic potentials. Here we introduce FACTO, an atom-centered equivariant architecture that confines evolving learned state and dense channel mixing to atoms, expressing neighbor interactions as fully fusible reductions. We complement this design with custom register-accumulated aggregation kernels and tensor-core FP32 emulation, accelerating inference while retaining FP32-level energy conservation under emulated arithmetic in molecular dynamics. Comprehensive evaluations on Matbench Discovery, MLIP Arena and MatCalc demonstrate high throughput alongside strong predictive accuracy and physical reliability. On Matbench Discovery, the four FACTO-OAM variants show top-tier performance by overall rank sum among 46 models with complete scores, advancing the accuracy-throughput Pareto frontier. On MLIP Arena, FACTO achieves state- of-the-art stability under extreme heating and compression, alongside high fidelity in hydrogen combustion. On MatCalc, FACTO outperforms the compared baselines in structural and elastic predictions while retaining competitive accuracy for energetic and thermal properties.

Authors

Publication Details

Journal
arXiv (Cornell University)
Published
2026-11-02
DOI
https://doi.org/10.48550/arxiv.2611.03276
Primary Topic
Machine Learning in Materials Science
Type
preprint
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preprint

FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials

Yanping Yang, Chang Han, Wen Yan, Yu Xia et al.
arXiv (Cornell University)
Machine Learning in Materials Science
preprint

FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials

Yanping Yang, Chang Han, Wen Yan, Yu Xia, Siyuan Liu, Shenzhen Xu, Kuang Yu, Sheng Gong, Tianze Zheng
preprint en

Abstract

High-throughput inference remains a central challenge for equivariant machine-learned interatomic potentials. Here we introduce FACTO, an atom-centered equivariant architecture that confines evolving learned state and dense channel mixing to atoms, expressing neighbor interactions as fully fusible reductions. We complement this design with custom register-accumulated aggregation kernels and tensor-core FP32 emulation, accelerating inference while retaining FP32-level energy conservation under emulated arithmetic in molecular dynamics. Comprehensive evaluations on Matbench Discovery, MLIP Arena and MatCalc demonstrate high throughput alongside strong predictive accuracy and physical reliability. On Matbench Discovery, the four FACTO-OAM variants show top-tier performance by overall rank sum among 46 models with complete scores, advancing the accuracy-throughput Pareto frontier. On MLIP Arena, FACTO achieves state- of-the-art stability under extreme heating and compression, alongside high fidelity in hydrogen combustion. On MatCalc, FACTO outperforms the compared baselines in structural and elastic predictions while retaining competitive accuracy for energetic and thermal properties.

arXiv (Cornell University)
Machine Learning in Materials Science
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FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials — Yanping Yang, Chang Han, et al. · arXiv (Cornell University) (2026) | TGRS Research Map | TGRS