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Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Machine Learning · Computer Science 2017-06-14 Justin Gilmer , Samuel S. Schoenholz , Patrick F. Riley , Oriol Vinyals , George E. Dahl

Can a machine learn Machine Learning? This work trains a machine learning model to solve machine learning problems from a University undergraduate level course. We generate a new training set of questions and answers consisting of course…

Machine Learning · Computer Science 2021-07-06 Sunny Tran , Pranav Krishna , Ishan Pakuwal , Prabhakar Kafle , Nikhil Singh , Jayson Lynch , Iddo Drori

The realization of universal robots is an ultimate goal of researchers. However, a key hurdle in achieving this goal lies in the robots' ability to manipulate objects in their unstructured surrounding environments according to different…

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Machine Learning · Computer Science 2025-01-10 Mohsen Rashki

Hybrid quantum-classical systems make it possible to utilize existing quantum computers to their fullest extent. Within this framework, parameterized quantum circuits can be regarded as machine learning models with remarkable expressive…

Quantum Physics · Physics 2019-11-15 Marcello Benedetti , Erika Lloyd , Stefan Sack , Mattia Fiorentini

Graphical models can represent a multivariate distribution in a convenient and accessible form as a graph. Causal models can be viewed as a special class of graphical models that not only represent the distribution of the observed system…

Methodology · Statistics 2017-06-29 Christina Heinze-Deml , Marloes H. Maathuis , Nicolai Meinshausen

Standard convolutional neural networks assume a grid structured input is available and exploit discrete convolutions as their fundamental building blocks. This limits their applicability to many real-world applications. In this paper we…

Computer Vision and Pattern Recognition · Computer Science 2021-01-19 Shenlong Wang , Simon Suo , Wei-Chiu Ma , Andrei Pokrovsky , Raquel Urtasun

We introduce semi-parametric inducing point networks (SPIN), a general-purpose architecture that can query the training set at inference time in a compute-efficient manner. Semi-parametric architectures are typically more compact than…

Machine Learning · Computer Science 2023-03-31 Richa Rastogi , Yair Schiff , Alon Hacohen , Zhaozhi Li , Ian Lee , Yuntian Deng , Mert R. Sabuncu , Volodymyr Kuleshov

Deep neural networks have achieved substantial success across various scientific computing tasks. A pivotal challenge within this domain is the rapid and parallel approximation of matrix inverses, critical for numerous applications. Despite…

Machine Learning · Computer Science 2025-06-03 Yuliang Ji , Jian Wu , Yuanzhe Xi

Neural networks powered with external memory simulate computer behaviors. These models, which use the memory to store data for a neural controller, can learn algorithms and other complex tasks. In this paper, we introduce a new memory to…

Neural and Evolutionary Computing · Computer Science 2019-12-30 Hung Le , Truyen Tran , Svetha Venkatesh

A new technique for approximating the entire solution set for a nonlinear system of relations (nonlinear equations, inequalities, etc. involving algebraic, smooth, or even continuous functions) is presented. The technique is to first plot…

Numerical Analysis · Computer Science 2017-12-07 David I. Spivak

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering, and mathematical problems involving functions of several variables, such as the propagation of heat…

As a fundamental problem in pattern recognition, graph matching has applications in a variety of fields, from computer vision to computational biology. In graph matching, patterns are modeled as graphs and pattern recognition amounts to…

Computer Vision and Pattern Recognition · Computer Science 2008-06-19 Tiberio S. Caetano , Julian J. McAuley , Li Cheng , Quoc V. Le , Alex J. Smola

We present a general framework for modeling power magnetic materials characteristics using deep neural networks. Magnetic materials represented by multidimensional characteristics (that mimic measurements) are used to train the neural…

Materials Science · Physics 2025-10-10 Paweł Leszczyński , Kamil Kutorasiński , Marcin Szewczyk , Jarosław Pawłowski

We cast shape matching as metric learning with convolutional networks. We break the end-to-end process of image representation into two parts. Firstly, well established efficient methods are chosen to turn the images into edge maps.…

Computer Vision and Pattern Recognition · Computer Science 2018-07-27 Filip Radenović , Giorgos Tolias , Ondřej Chum

Beyond their origin in modeling many-body quantum systems, tensor networks have emerged as a promising class of models for solving machine learning problems, notably in unsupervised generative learning. While possessing many desirable…

Machine Learning · Computer Science 2024-07-26 Alex Meiburg , Jing Chen , Jacob Miller , Raphaëlle Tihon , Guillaume Rabusseau , Alejandro Perdomo-Ortiz

Reduced order models are computationally inexpensive approximations that capture the important dynamical characteristics of large, high-fidelity computer models of physical systems. This paper applies machine learning techniques to improve…

Machine Learning · Computer Science 2015-11-11 Azam Moosavi , Razvan Stefanescu , Adrian Sandu

Theory and methods to obtain parametric reduced-order models by moment matching are presented. The definition of the parametric moment is introduced, and methods (model-based and data-driven) for the approximation of the parametric moment…

Systems and Control · Electrical Eng. & Systems 2025-06-13 Hanqing Zhang , Junyu Mao , Mohammad Fahim Shakib , Giordano Scarciotti

We explore unique considerations involved in fitting ML models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with…

Machine Learning · Computer Science 2023-02-01 Eric J. Michaud , Ziming Liu , Max Tegmark

A common assumption about neural networks is that they can learn an appropriate internal representations on their own, see e.g. end-to-end learning. In this work we challenge this assumption. We consider two simple tasks and show that the…

Machine Learning · Computer Science 2019-11-19 Krisztian Buza