惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

Engineering at Meta
Engineering at Meta
奇客Solidot–传递最新科技情报
奇客Solidot–传递最新科技情报
腾讯CDC
宝玉的分享
宝玉的分享
量子位
Recent Announcements
Recent Announcements
Martin Fowler
Martin Fowler
J
Java Code Geeks
V
Visual Studio Blog
阮一峰的网络日志
阮一峰的网络日志
Blog — PlanetScale
Blog — PlanetScale
大猫的无限游戏
大猫的无限游戏
博客园 - 叶小钗
S
SegmentFault 最新的问题
B
Blog
freeCodeCamp Programming Tutorials: Python, JavaScript, Git & More
博客园 - 【当耐特】
小众软件
小众软件
The Cloudflare Blog
Y
Y Combinator Blog
I
InfoQ
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
GbyAI
GbyAI
IT之家
IT之家

stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Spectral/Spatial Tensor Atomic Cluster Expansion with Uni...
Zemin Xu, Wenbo Xie, P. Hu · 2025-09-18 · via stat.ML updates on arXiv.org

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces remain challenging, often requires problem-specific architectural choices. Here we introduce the Tensor Atomic Cluster Expansion (TACE), which unifies scalar and tensorial modeling in Cartesian and space by decomposing local environments into irreducible Cartesian tensors (ICT) constructing a controlled many-body hierarchy with atomic cluster expansion (ACE). In addition to performing ACE in the frequency domain, we propose an efficient Clebsch-Gordan-free alternative in the spatial domain. TACE provides universal invariant (e.g., fidelity tags and charges) and equivariant (e.g., external electric fields and non-collinear magnetic moments) embeddings and predicted tensorial observables are handled on equal footing and enabling explicit control at inference. We demonstrate the accuracy, stability, and efficiency across finite molecules and extended materials, including in-domain and out-of-domain benchmarks, spectra, Hessian, external-field responses, charged systems, and multi-fidelity/head training. We further show its robustness on nonequilibrium/reactive datasets and controlled scaling when extending to large foundation model datasets.