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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…

化学物理 · 物理学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

高能物理 - 唯象学 · 物理学 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…

数值分析 · 数学 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…

人机交互 · 计算机科学 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…

机器学习 · 统计学 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…

定量方法 · 定量生物学 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…

计算几何 · 计算机科学 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…

信号处理 · 电气工程与系统科学 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…

统计方法学 · 统计学 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…

计算机视觉与模式识别 · 计算机科学 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…

计算机视觉与模式识别 · 计算机科学 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…

数据分析、统计与概率 · 物理学 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…

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…

机器学习 · 统计学 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…

社会与信息网络 · 计算机科学 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…

最优化与控制 · 数学 2025-08-26 Beltrán Castro Gómez , Yannick Werner , Sonja Wogrin