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Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

机器学习 · 计算机科学 2023-01-26 Jiayuan Chen , Xiang Zhang , Yinfei Xu , Tianli Zhao , Renjie Xie , Wei Xu

In molecular dynamics (MD) simulations, accessing transition probabilities between states is crucial for understanding kinetic information, such as reaction paths and rates. However, standard MD simulations are hindered by the capacity to…

化学物理 · 物理学 2025-08-07 Yanbin Wang , Jakub Rydzewski , Ming Chen

We introduce Markov Neural Processes (MNPs), a new class of Stochastic Processes (SPs) which are constructed by stacking sequences of neural parameterised Markov transition operators in function space. We prove that these Markov transition…

机器学习 · 统计学 2023-05-26 Jin Xu , Emilien Dupont , Kaspar Märtens , Tom Rainforth , Yee Whye Teh

Partial Bayesian neural networks (pBNNs) have been shown to perform competitively with fully Bayesian neural networks while only having a subset of the parameters be stochastic. Using sequential Monte Carlo (SMC) samplers as the inference…

机器学习 · 计算机科学 2026-01-30 Andrew Millard , Joshua Murphy , Simon Maskell , Zheng Zhao

Stochastic gradient descent (SGD) is a standard optimization method to minimize a training error with respect to network parameters in modern neural network learning. However, it typically suffers from proliferation of saddle points in the…

机器学习 · 计算机科学 2017-11-23 Haiping Huang , Taro Toyoizumi

Generative neural samplers are probabilistic models that implement sampling using feedforward neural networks: they take a random input vector and produce a sample from a probability distribution defined by the network weights. These models…

机器学习 · 统计学 2016-06-03 Sebastian Nowozin , Botond Cseke , Ryota Tomioka

Depth completion aims to predict a dense depth map from a color image with sparse depth measurements. Although deep learning methods have achieved state-of-the-art (SOTA), effectively handling the sparse and irregular nature of input depth…

计算机视觉与模式识别 · 计算机科学 2026-01-30 Jie Tang , Pingping Xie , Jian Li , Ping Tan

Deep learning has been the engine powering many successes of data science. However, the deep neural network (DNN), as the basic model of deep learning, is often excessively over-parameterized, causing many difficulties in training,…

机器学习 · 统计学 2021-03-09 Yan Sun , Qifan Song , Faming Liang

Leveraging advances in variational inference, we propose to enhance recurrent neural networks with latent variables, resulting in Stochastic Recurrent Networks (STORNs). The model i) can be trained with stochastic gradient methods, ii)…

机器学习 · 统计学 2015-03-09 Justin Bayer , Christian Osendorfer

Stochastic gradient Markov chain Monte Carlo (SG-MCMC) has become increasingly popular for simulating posterior samples in large-scale Bayesian modeling. However, existing SG-MCMC schemes are not tailored to any specific probabilistic…

机器学习 · 统计学 2018-06-13 Wenbo Gong , Yingzhen Li , José Miguel Hernández-Lobato

Most existing generative models are limited to learning a single probability distribution from the training data and cannot generalize to novel distributions for unseen data. An architecture that can generate samples from both trained…

机器学习 · 计算机科学 2024-10-16 Xinyu Liao , Aoyang Qin , Jacob Seidman , Junqi Wang , Wei Wang , Paris Perdikaris

The Backprop algorithm for learning in neural networks utilizes two mechanisms: first, stochastic gradient descent and second, initialization with small random weights, where the latter is essential to the effectiveness of the former. We…

机器学习 · 计算机科学 2022-05-06 Shibhansh Dohare , Richard S. Sutton , A. Rupam Mahmood

Multilayer switch networks are proposed as artificial generators of high-dimensional discrete data (e.g., binary vectors, categorical data, natural language, network log files, and discrete-valued time series). Unlike deconvolution networks…

机器学习 · 计算机科学 2019-03-15 Payam Delgosha , Naveen Goela

In this paper, we propose a new and unified approach for nonparametric regression and conditional distribution learning. Our approach simultaneously estimates a regression function and a conditional generator using a generative learning…

机器学习 · 统计学 2023-06-28 Shanshan Song , Tong Wang , Guohao Shen , Yuanyuan Lin , Jian Huang

We introduce a machine-learning framework named statistics-informed neural network (SINN) for learning stochastic dynamics from data. This new architecture was theoretically inspired by a universal approximation theorem for stochastic…

机器学习 · 计算机科学 2022-12-28 Yuanran Zhu , Yu-Hang Tang , Changho Kim

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

机器学习 · 计算机科学 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

The algorithms used to train neural networks, like stochastic gradient descent (SGD), have close parallels to natural processes that navigate a high-dimensional parameter space -- for example protein folding or evolution. Our study uses a…

机器学习 · 计算机科学 2023-06-07 Shishir Adhikari , Alkan Kabakçıoğlu , Alexander Strang , Deniz Yuret , Michael Hinczewski

Recent work by Bengio et al. (2013) proposes a sampling procedure for denoising autoencoders which involves learning the transition operator of a Markov chain. The transition operator is typically unimodal, which limits its capacity to…

神经与进化计算 · 计算机科学 2015-04-10 Jan Rudy , Graham Taylor

In the last decade, deep learning has become a major component of artificial intelligence. The workhorse of deep learning is the optimization of loss functions by stochastic gradient descent (SGD). Traditionally in deep learning, neural…

机器学习 · 计算机科学 2021-04-27 Benjamin Scellier

Sampling is a promising bottom-up method for exposing what generative models have learned about language, but it remains unclear how to generate representative samples from popular masked language models (MLMs) like BERT. The MLM objective…

计算与语言 · 计算机科学 2022-03-21 Takateru Yamakoshi , Thomas L. Griffiths , Robert D. Hawkins