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Multi-output is essential in machine learning that it might suffer from nonconforming residual distributions, i.e., the multi-output residual distributions are not conforming to the expected distribution. In this paper, we propose "Wrapped…

Machine Learning · Computer Science 2019-09-10 Chun Ting Liu , Ming Chuan Yang , Meng Chang Chen

The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…

Machine Learning · Computer Science 2025-07-14 Haitao Lin , Junjie Wang , Zhifeng Gao , Xiaohong Ji , Rong Zhu , Linfeng Zhang , Guolin Ke , Weinan E

Fluid dynamics spans phenomena from the Cheerios effect to cosmic evolution and has been called the 'queen mother' of science. Traditional modelling relies on numerical methods, including finite differences, volumes, and elements, that…

Fluid Dynamics · Physics 2026-04-09 Kwame Agyei-Baah , Muhammad Rizwanur Rahman , E. R. Smith

Many statistical problems include model parameters that are defined as the solutions to optimization sub-problems. These include classical approaches such as profile likelihood as well as modern applications involving flow networks or…

Methodology · Statistics 2025-03-17 Cheng Zeng , Yaozhi Yang , Jason Xu , Leo L Duan

Computational models of vision have traditionally been developed in a bottom-up fashion, by hierarchically composing a series of straightforward operations - i.e. convolution and pooling - with the aim of emulating simple and complex cells…

Computer Vision and Pattern Recognition · Computer Science 2022-03-23 Simone Azeglio , Simone Poetto , Luca Savant Aira , Marco Nurisso

Deep learning for distribution grid optimization can be advocated as a promising solution for near-optimal yet timely inverter dispatch. The principle is to train a deep neural network (DNN) to predict the solutions of an optimal power flow…

Optimization and Control · Mathematics 2020-07-09 Manish K. Singh , Sarthak Gupta , Vassilis Kekatos , Guido Cavraro , Andrey Bernstein

Diffusion models demonstrate remarkable capabilities in capturing complex data distributions and have achieved compelling results in many generative tasks. While they have recently been extended to dense prediction tasks such as depth…

Computer Vision and Pattern Recognition · Computer Science 2025-12-16 Haorui Ji , Taojun Lin , Hongdong Li

The mathematical complexity and high dimensionality of neural networks slow both training and deployment, demanding heavy computational resources. This has driven the search for alternative architectures built from novel components,…

Applied Physics · Physics 2025-12-15 Jake McNaughton , A. H. Abbas , Ivan S. Maksymov

The marginal likelihood plays an important role in many areas of Bayesian statistics such as parameter estimation, model comparison, and model averaging. In most applications, however, the marginal likelihood is not analytically tractable…

Monte Carlo simulations within the grand canonical ensemble are used to explore the liquid-vapour coexistence curve and critical point properties of the Lennard-Jones fluid. Attention is focused on the joint distribution of density and…

Condensed Matter · Physics 2009-10-28 Nigel B. Wilding

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

Chemical Physics · Physics 2024-08-19 Kyle Bystrom , Boris Kozinsky

We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these transitions depends on…

Statistical Mechanics · Physics 2017-09-13 Robert Evans , Maria C. Stewart , Nigel B. Wilding

Randomly initialized wide neural networks transition to linear functions of weights as the width grows, in a ball of radius $O(1)$ around initialization. A necessary condition for this result is that all layers of the network are wide…

Machine Learning · Computer Science 2022-07-01 Libin Zhu , Parthe Pandit , Mikhail Belkin

For the two-stream style methods in action recognition, fusing the two streams' predictions is always by the weighted averaging scheme. This fusion method with fixed weights lacks of pertinence to different action videos and always needs…

Computer Vision and Pattern Recognition · Computer Science 2017-09-14 Jiagang Zhu , Wei Zou , Zheng Zhu

In this paper, we present a deep surrogate model for learning the Green's function associated with the reaction-diffusion operator in rectangular domain. The U-Net architecture is utilized to effectively capture the mapping from source to…

Numerical Analysis · Mathematics 2023-10-06 Junqing Ji , Lili Ju , Xiaoping Zhang

We present a general-purpose method to train Markov chain Monte Carlo kernels, parameterized by deep neural networks, that converge and mix quickly to their target distribution. Our method generalizes Hamiltonian Monte Carlo and is trained…

Machine Learning · Statistics 2018-03-06 Daniel Levy , Matthew D. Hoffman , Jascha Sohl-Dickstein

We have simulated the motion of a single vertical, two-dimensional liquid bridge spanning the gap between two flat, horizontal solid substrates of given wettabilities, using a multicomponent pseudopotential lattice Boltzmann method. For…

Soft Condensed Matter · Physics 2022-03-02 Rodrigo C. V. Coelho , Luis A. R. G. Cordeiro , Rodrigo B. Gazola , Paulo I. C. Teixeira

Deep Neural Networks (DNNs) can be represented as graphs whose links and vertices iteratively process data and solve tasks sub-optimally. Complex Network Theory (CNT), merging statistical physics with graph theory, provides a method for…

Machine Learning · Computer Science 2024-04-19 Emanuele La Malfa , Gabriele La Malfa , Giuseppe Nicosia , Vito Latora

We consider a basic model of a dynamical distribution network, modeled as a directed graph with storage variables corresponding to every vertex and flow inputs corresponding to every edge, subject to unknown but constant inflows and…

Optimization and Control · Mathematics 2013-03-20 J. Wei , A. J. van der Schaft

Use energy-based model for bridge-type innovation. The loss function is explained by the game theory, the logic is clear and the formula is simple and clear. Thus avoid the use of maximum likelihood estimation to explain the loss function…

Machine Learning · Computer Science 2024-02-01 Hongjun Zhang