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We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2…

Machine Learning · Computer Science 2026-05-19 Jean Philip Filling , Daniel Franzen , Michael Wand

The tensor-structured parametric analysis (TPA) has been recently developed for simulating and analysing stochastic behaviours of gene regulatory networks [Liao et. al., 2015]. The method employs the Fokker-Planck approximation of the…

Quantitative Methods · Quantitative Biology 2019-10-08 Shuohao Liao

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…

Materials Science · Physics 2018-01-24 Andrea Grisafi , David M. Wilkins , Gábor Csányi , Michele Ceriotti

We prove that multilinear (tensor) analogues of many efficiently computable problems in numerical linear algebra are NP-hard. Our list here includes: determining the feasibility of a system of bilinear equations, deciding whether a 3-tensor…

Computational Complexity · Computer Science 2013-07-02 Christopher Hillar , Lek-Heng Lim

Tensor-power (TP) recurrent model is a family of non-linear dynamical systems, of which the recurrence relation consists of a p-fold (a.k.a., degree-p) tensor product. Despite such the model frequently appears in the advanced recurrent…

Machine Learning · Computer Science 2021-03-03 Hejia Qiu , Chao Li , Ying Weng , Zhun Sun , Xingyu He , Qibin Zhao

Higher-order tensors arise frequently in applications such as neuroimaging, recommendation system, social network analysis, and psychological studies. We consider the problem of low-rank tensor estimation from possibly incomplete,…

Machine Learning · Statistics 2020-12-15 Chanwoo Lee , Miaoyan Wang

Tensor decomposition methods are widely used for model compression and fast inference in convolutional neural networks (CNNs). Although many decompositions are conceivable, only CP decomposition and a few others have been applied in…

Machine Learning · Computer Science 2019-11-28 Kohei Hayashi , Taiki Yamaguchi , Yohei Sugawara , Shin-ichi Maeda

In this paper, a new definition of tensor p-shrinkage nuclear norm (p-TNN) is proposed based on tensor singular value decomposition (t-SVD). In particular, it can be proved that p-TNN is a better approximation of the tensor average rank…

Machine Learning · Computer Science 2019-07-10 Chunsheng Liu , Hong Shan , Chunlei Chen

Tensor decomposition is a powerful tool for extracting physically meaningful latent factors from multi-dimensional nonnegative data, and has been an increasing interest in a variety of fields such as image processing, machine learning, and…

Machine Learning · Computer Science 2024-12-03 Xiongjun Zhang , Michael K. Ng

Neural Processes (NPs) are a popular class of approaches for meta-learning. Similar to Gaussian Processes (GPs), NPs define distributions over functions and can estimate uncertainty in their predictions. However, unlike GPs, NPs and their…

Machine Learning · Computer Science 2023-02-09 Tung Nguyen , Aditya Grover

In CANDECOMP/PARAFAC tensor decomposition, degeneracy often occurs in some difficult scenarios, e.g., when the rank exceeds the tensor dimension, or when the loading components are highly collinear in several or all modes, or when CPD does…

Numerical Analysis · Computer Science 2017-09-26 Anh-Huy Phan , Petr Tichavský , Andrzej Cichocki

This paper addresses a detection problem where several spatially distributed sensors independently observe a time-inhomogeneous stochastic process. The task is to decide between two hypotheses regarding the statistics of the observed…

Probability · Mathematics 2012-10-05 Chetan D. Pahlajani , Ioannis Poulakakis , Herbert G. Tanner

With the increasing demand for interpretability in machine learning, functional ANOVA decomposition has gained renewed attention as a principled tool for breaking down high-dimensional function into low-dimensional components that reveal…

Machine Learning · Statistics 2026-02-23 Seokhun Park , Choeun Kim , Jihu Lee , Yunseop Shin , Insung Kong , Yongdai Kim

Inference on modern Bayesian Neural Networks (BNNs) often relies on a variational inference treatment, imposing violated assumptions of independence and the form of the posterior. Traditional MCMC approaches avoid these assumptions at the…

Machine Learning · Statistics 2026-04-07 Ethan Goan , Dimitri Perrin , Kerrie Mengersen , Clinton Fookes

Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…

Chemical Physics · Physics 2020-08-11 Yaolong Zhang , Sheng Ye , Jinxiao Zhang , Ce Hu , Jun Jiang , Bin Jiang

We consider the problem of tensor estimation from noisy observations with possibly missing entries. A nonparametric approach to tensor completion is developed based on a new model which we coin as sign representable tensors. The model…

Machine Learning · Statistics 2021-11-04 Chanwoo Lee , Miaoyan Wang

Modern scientific studies often collect data sets in the forms of tensors, which call for innovative statistical analysis methods. In particular, there is a pressing need for tensor clustering methods to understand the heterogeneity in the…

Methodology · Statistics 2021-04-27 Qing Mai , Xin Zhang , Yuqing Pan , Kai Deng

High-dimensional, higher-order tensor data are gaining prominence in a variety of fields, including but not limited to computer vision and network analysis. Tensor factor models, induced from noisy versions of tensor decompositions or…

Methodology · Statistics 2024-12-16 Xu Zhang , Guodong Li , Catherine C. Liu , Jianhua Guo

Aiming at abundant scientific and engineering data with not only high dimensionality but also complex structure, we study the regression problem with a multidimensional array (tensor) response and a vector predictor. Applications include,…

Methodology · Statistics 2015-02-02 Lexin Li , Xin Zhang

Modeling uncertainty in deep neural networks, despite recent important advances, is still an open problem. Bayesian neural networks are a powerful solution, where the prior over network weights is a design choice, often a normal…

Machine Learning · Statistics 2019-10-29 Raanan Y. Rohekar , Yaniv Gurwicz , Shami Nisimov , Gal Novik
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