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Most state-of-the-art neural network potentials do not account for molecular attributes other than atomic numbers and positions, which limits its range of applicability by design. In this work, we demonstrate the importance of including…

Machine Learning · Computer Science 2025-02-10 Guillem Simeon , Antonio Mirarchi , Raul P. Pelaez , Raimondas Galvelis , Gianni De Fabritiis

A deep neural network is a parametrization of a multilayer mapping of signals in terms of many alternatively arranged linear and nonlinear transformations. The linear transformations, which are generally used in the fully connected as well…

Machine Learning · Computer Science 2020-07-01 Ze-Feng Gao , Song Cheng , Rong-Qiang He , Z. Y. Xie , Hui-Hai Zhao , Zhong-Yi Lu , Tao Xiang

We present a novel approach to neural response prediction that incorporates higher-order operations directly within convolutional neural networks (CNNs). Our model extends traditional 3D CNNs by embedding higher-order operations within the…

Computer Vision and Pattern Recognition · Computer Science 2025-05-13 Simone Azeglio , Victor Calbiague Garcia , Guilhem Glaziou , Peter Neri , Olivier Marre , Ulisse Ferrari

Convolutional Neural Networks (CNNs) have been widely applied. But as the CNNs grow, the number of arithmetic operations and memory footprint also increase. Furthermore, typical non-linear activation functions do not allow associativity of…

Machine Learning · Computer Science 2021-11-10 Eduardo Vera Sousa , Leandro A. F. Fernandes , Cristina Nader Vasconcelos

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…

Chemical Physics · Physics 2017-03-23 Venkat Kapil , Jörg Behler , Michele Ceriotti

Capsules are the multidimensional analogue to scalar neurons in neural networks, and because they are multidimensional, much more complex routing schemes can be used to pass information forward through the network than what can be used in…

Neural and Evolutionary Computing · Computer Science 2019-07-29 Michael Hauser

Graph Neural Networks (GNNs) are attracting growing attention due to their effectiveness and flexibility in modeling a variety of graph-structured data. Exiting GNN architectures usually adopt simple pooling operations (eg. sum, average,…

Machine Learning · Computer Science 2022-10-21 Chenqing Hua , Guillaume Rabusseau , Jian Tang

This paper presents an implementation of multilayer feed forward neural networks (NN) to optimize CMOS analog circuits. For modeling and design recently neural network computational modules have got acceptance as an unorthodox and useful…

Neural and Evolutionary Computing · Computer Science 2012-12-13 Mriganka Chakraborty

Neural networks successfully capture the computational power of the human brain for many tasks. Similarly inspired by the brain architecture, Nearest Neighbor (NN) representations is a novel approach of computation. We establish a firmer…

Computational Complexity · Computer Science 2024-05-13 Kordag Mehmet Kilic , Jin Sima , Jehoshua Bruck

Modeling the behavior of coupled networks is challenging due to their intricate dynamics. For example in neuroscience, it is of critical importance to understand the relationship between the functional neural processes and anatomical…

Machine Learning · Computer Science 2021-04-20 Hongyuan You , Sikun Lin , Ambuj K. Singh

Neural networks and Gaussian processes are complementary in their strengths and weaknesses. Having a better understanding of their relationship comes with the promise to make each method benefit from the strengths of the other. In this…

Coordinate networks are widely used in computer vision due to their ability to represent signals as compressed, continuous entities. However, training these networks with first-order optimizers can be slow, hindering their use in real-time…

Computer Vision and Pattern Recognition · Computer Science 2023-05-16 Hemanth Saratchandran , Shin-Fang Chng , Sameera Ramasinghe , Lachlan MacDonald , Simon Lucey

Learning representations of nodes in a low dimensional space is a crucial task with numerous interesting applications in network analysis, including link prediction, node classification, and visualization. Two popular approaches for this…

Social and Information Networks · Computer Science 2022-08-10 Abdulkadir Celikkanat , Yanning Shen , Fragkiskos D. Malliaros

Representation learning is the foundation for the recent success of neural network models. However, the distributed representations generated by neural networks are far from ideal. Due to their highly entangled nature, they are di cult to…

Machine Learning · Computer Science 2016-02-09 William Whitney

This paper presents a compact, matrix-based representation of neural networks in a self-contained tutorial fashion. Specifically, we develop neural networks as a composition of several vector-valued functions. Although neural networks are…

Systems and Control · Electrical Eng. & Systems 2022-12-01 Turibius Rozario , Arjun Trivedi , Ankit Goel

This paper proposes a novel method for deep learning based on the analytical convolution of multidimensional Gaussian mixtures. In contrast to tensors, these do not suffer from the curse of dimensionality and allow for a compact…

Machine Learning · Computer Science 2022-02-21 Adam Celarek , Pedro Hermosilla , Bernhard Kerbl , Timo Ropinski , Michael Wimmer

We propose and study a method for learning interpretable representations for the task of regression. Features are represented as networks of multi-type expression trees comprised of activation functions common in neural networks in addition…

Neural and Evolutionary Computing · Computer Science 2019-03-26 William La Cava , Tilak Raj Singh , James Taggart , Srinivas Suri , Jason H. Moore

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Social and Information Networks · Computer Science 2018-08-21 Yao Ma , Suhang Wang , Charu C. Aggarwal , Dawei Yin , Jiliang Tang

Neuroscientists fit morphologically and biophysically detailed neuron simulations to physiological data, often using evolutionary algorithms. However, such gradient-free approaches are computationally expensive, making convergence slow when…

Neurons and Cognition · Quantitative Biology 2024-07-23 Ilenna Simone Jones , Konrad Paul Kording

Higher order artificial neurons whose outputs are computed by applying an activation function to a higher order multinomial function of the inputs have been considered in the past, but did not gain acceptance due to the extra parameters and…

Neural and Evolutionary Computing · Computer Science 2025-04-22 Mathew Mithra Noel , Venkataraman Muthiah-Nakarajan , Yug D Oswal