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Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Machine Learning · Computer Science 2025-05-20 Can Polat , Hasan Kurban , Erchin Serpedin , Mustafa Kurban

A mixture of factor analyzers is a semi-parametric density estimator that generalizes the well-known mixtures of Gaussians model by allowing each Gaussian in the mixture to be represented in a different lower-dimensional manifold. This…

Machine Learning · Statistics 2015-10-23 Heysem Kaya , Albert Ali Salah

Due to their high computational complexity, deep neural networks are still limited to powerful processing units. To promote a reduced model complexity by dint of low-bit fixed-point quantization, we propose a gradient-based optimization…

Machine Learning · Computer Science 2019-07-18 Lukas Enderich , Fabian Timm , Lars Rosenbaum , Wolfram Burgard

Regularized regression models are well studied and, under appropriate conditions, offer fast and statistically interpretable results. However, large data in many applications are heterogeneous in the sense of harboring distributional…

Methodology · Statistics 2022-10-25 Konstantinos Perrakis , Thomas Lartigue , Frank Dondelinger , Sach Mukherjee

Matrix completion models are among the most common formulations of recommender systems. Recent works have showed a boost of performance of these techniques when introducing the pairwise relationships between users/items in the form of…

Machine Learning · Computer Science 2017-04-25 Federico Monti , Michael M. Bronstein , Xavier Bresson

Questions in computational molecular biology generate various discrete optimization problems, such as DNA sequence alignment and RNA secondary structure prediction. However, the optimal solutions are fundamentally dependent on the…

A mixture of Gaussians fit to a single curved or heavy-tailed cluster will report that the data contains many clusters. To produce more appropriate clusterings, we introduce a model which warps a latent mixture of Gaussians to produce…

Machine Learning · Computer Science 2014-08-12 Tomoharu Iwata , David Duvenaud , Zoubin Ghahramani

A mixture of Gaussians fit to a single curved or heavy-tailed cluster will report that the data contains many clusters. To produce more appropriate clusterings, we introduce a model which warps a latent mixture of Gaussians to produce…

Machine Learning · Statistics 2013-03-25 Tomoharu Iwata , David Duvenaud , Zoubin Ghahramani

This paper introduces the kernel mixture network, a new method for nonparametric estimation of conditional probability densities using neural networks. We model arbitrarily complex conditional densities as linear combinations of a family of…

Machine Learning · Statistics 2017-05-22 Luca Ambrogioni , Umut Güçlü , Marcel A. J. van Gerven , Eric Maris

We consider estimating the parameters of a Gaussian mixture density with a given number of components best representing a given set of weighted samples. We adopt a density interpretation of the samples by viewing them as a discrete Dirac…

Machine Learning · Statistics 2025-04-03 Daniel Frisch , Uwe D. Hanebeck

Learning parameters from voluminous data can be prohibitive in terms of memory and computational requirements. We propose a "compressive learning" framework where we estimate model parameters from a sketch of the training data. This sketch…

Machine Learning · Computer Science 2017-05-08 Nicolas Keriven , Anthony Bourrier , Rémi Gribonval , Patrick Pérez

The paper introduces a methodology for visualizing on a dimension reduced subspace the classification structure and the geometric characteristics induced by an estimated Gaussian mixture model for discriminant analysis. In particular, we…

Methodology · Statistics 2015-08-10 Luca Scrucca

In this paper, we propose a new geometry coding method for point cloud compression (PCC), where the points can be fitted and represented by straight lines. The encoding of the linear model can be expressed by two parts, including the…

Image and Video Processing · Electrical Eng. & Systems 2020-01-14 Xiang Zhang , Wen Gao , Shan Liu

Geometric computing with chain complexes allows for the computation of the whole chain of linear spaces and (co)boundary operators generated by a space decomposition into a cell complex. The space decomposition is stored and handled with…

Computational Geometry · Computer Science 2017-11-07 Francesco Furiani , Giulio Martella , Alberto Paoluzzi

The topology of many real complex networks has been conjectured to be embedded in hidden metric spaces, where distances between nodes encode their likelihood of being connected. Besides of providing a natural geometrical interpretation of…

Physics and Society · Physics 2017-01-23 Antoine Allard , M. Ángeles Serrano , Guillermo García-Pérez , Marián Boguñá

Deep networks have recently been shown to be vulnerable to universal perturbations: there exist very small image-agnostic perturbations that cause most natural images to be misclassified by such classifiers. In this paper, we propose the…

Computer Vision and Pattern Recognition · Computer Science 2021-03-03 Seyed-Mohsen Moosavi-Dezfooli , Alhussein Fawzi , Omar Fawzi , Pascal Frossard , Stefano Soatto

Complex, multivariable systems are often analyzed by grouping their constituent units into components, sometimes referred to as latent features, which afford physical or biological interpretation. However, a priori many different types of…

Disordered Systems and Neural Networks · Physics 2026-05-01 Philipp Fleig , Ilya Nemenman

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks have been shown to be very brittle and are difficult to deploy on…

Human-Computer Interaction · Computer Science 2023-10-26 Zhimin Li , Shusen Liu , Xin Yu , Kailkhura Bhavya , Jie Cao , Diffenderfer James Daniel , Peer-Timo Bremer , Valerio Pascucci

In this paper, we study the problem of learning multi-dimensional Gaussian Mixture Models (GMMs), with a specific focus on model order selection and efficient mixing distribution estimation. We first establish an information-theoretic lower…

Machine Learning · Statistics 2026-03-23 Xinyu Liu , Hai Zhang

For a language model (LM) to faithfully model human language, it must compress vast, potentially infinite information into relatively few dimensions. We propose analyzing compression in (pre-trained) LMs from two points of view: geometric…

Computation and Language · Computer Science 2023-11-10 Emily Cheng , Corentin Kervadec , Marco Baroni