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An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…

Chemical Physics · Physics 2021-08-13 Xufei Wang , Yuanda Xu , Han Zheng , Kuang Yu

'Capsule' models try to explicitly represent the poses of objects, enforcing a linear relationship between an object's pose and that of its constituent parts. This modelling assumption should lead to robustness to viewpoint changes since…

Machine Learning · Computer Science 2021-01-07 Lewis Smith , Lisa Schut , Yarin Gal , Mark van der Wilk

Modeling complex systems using standard neural ordinary differential equations (NODEs) often faces some essential challenges, including high computational costs and susceptibility to local optima. To address these challenges, we propose a…

Machine Learning · Computer Science 2024-05-24 Xin Li , Jingdong Zhang , Qunxi Zhu , Chengli Zhao , Xue Zhang , Xiaojun Duan , Wei Lin

Histogram-based template fits are the main technique used for estimating parameters of high energy physics Monte Carlo generators. Parametrized neural network reweighting can be used to extend this fitting procedure to many dimensions and…

High Energy Physics - Phenomenology · Physics 2021-04-08 Anders Andreassen , Shih-Chieh Hsu , Benjamin Nachman , Natchanon Suaysom , Adi Suresh

We present a fast algorithm for evaluating the (non-smooth) solution of the free-space two-dimensional (2D) scalar wave equation with many point sources, each with a high-frequency band-limited time signature. Such an algorithm is key to an…

Numerical Analysis · Mathematics 2026-04-09 Nour G. Al Hassanieh , Leslie Greengard , Alex H. Barnett

Haptic-assisted virtual assembly and prototyping has seen significant attention over the past two decades. However, in spite of the appealing prospects, its adoption has been slower than expected. We identify the main roadblocks as the…

Human-Computer Interaction · Computer Science 2017-12-05 Morad Behandish , Horea T. Ilies

Hypernetworks are neural networks that generate weights for another neural network. We formulate the hypernetwork training objective as a compromise between accuracy and diversity, where the diversity takes into account trivial symmetry…

Machine Learning · Statistics 2018-04-10 Lior Deutsch

Probabilistic graphical models offer a powerful framework to account for the dependence structure between variables, which is represented as a graph. However, the dependence between variables may render inference tasks intractable. In this…

Neuroscience has recently made much progress, expanding the complexity of both neural-activity measurements and brain-computational models. However, we lack robust methods for connecting theory and experiment by evaluating our new big…

Quantitative Methods · Quantitative Biology 2023-07-06 Heiko H. Schütt , Alexander D. Kipnis , Jörn Diedrichsen , Nikolaus Kriegeskorte

Net-trees are a general purpose data structure for metric data that have been used to solve a wide range of algorithmic problems. We give a simple randomized algorithm to construct net-trees on doubling metrics using $O(n\log n)$ time in…

Computational Geometry · Computer Science 2018-09-06 Mahmoodreza Jahanseir , Donald R. Sheehy

The growing complexity of wireless systems has accelerated the move from traditional methods to learning-based solutions. Graph Neural Networks (GNNs) are especially well-suited here, since wireless networks can be naturally represented as…

Signal Processing · Electrical Eng. & Systems 2025-10-02 Romina Garcia Camargo , Zhiyang Wang , Alejandro Ribeiro

Any continuous conditional distribution of $Y$ given $X$ can be generated from a transform of a known noise distribution $U$ such as the uniform or normal distribution via $Y = g(X, U)$. This paper provides an estimator of such a generative…

Methodology · Statistics 2026-05-05 Jinhang Chai , Jianqing Fan , Yihong Gu

Deep learning models have gained great success in many real-world applications. However, most existing networks are typically designed in heuristic manners, thus lack of rigorous mathematical principles and derivations. Several recent…

Computer Vision and Pattern Recognition · Computer Science 2017-12-18 Risheng Liu , Xin Fan , Shichao Cheng , Xiangyu Wang , Zhongxuan Luo

The remarkable progress in neural-network-driven visual data generation, especially with neural rendering techniques like Neural Radiance Fields and 3D Gaussian splatting, offers a powerful alternative to GANs and diffusion models. These…

Computer Vision and Pattern Recognition · Computer Science 2024-11-14 Chengdong Dong , Vijayakumar Bhagavatula , Zhenyu Zhou , Ajay Kumar

We introduce a new approach to constructing networks with realistic features. Our method, in spite of its conceptual simplicity (it has only two parameters) is capable of generating a wide variety of network types with prescribed…

Data Analysis, Statistics and Probability · Physics 2010-04-30 G. Palla , L. Lovasz , T. Vicsek

Probabilistic graphical models are powerful tools which allow us to formalise our knowledge about the world and reason about its inherent uncertainty. There exist a considerable number of methods for performing inference in probabilistic…

Artificial Intelligence · Computer Science 2018-11-13 Robert Walecki , Albert Buchard , Kostis Gourgoulias , Chris Hart , Maria Lomeli , A. K. W. Navarro , Max Zwiessele , Yura Perov , Saurabh Johri

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

Implicit models, which allow for the generation of samples but not for point-wise evaluation of probabilities, are omnipresent in real-world problems tackled by machine learning and a hot topic of current research. Some examples include…

Machine Learning · Statistics 2018-04-27 Yingzhen Li , Richard E. Turner

Nowadays it is not uncommon to have to deal with dissemination on multi-layered networks and often finding the source of said propagation can be a crucial task. In this paper we tackle this exact problem with a maximum likelihood approach…

Social and Information Networks · Computer Science 2020-12-04 Robert Paluch , Łukasz G. Gajewski , K. Suchecki , Janusz A. Hołyst

Energy system optimization models are becoming increasingly popular for analyzing energy markets, such as the impact of new policies or interactions between energy carriers. One key challenge of these models is the trade-off between…

Optimization and Control · Mathematics 2025-08-26 Beltrán Castro Gómez , Yannick Werner , Sonja Wogrin