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Rationalizing which parts of a molecule drive the predictions of a molecular graph convolutional neural network (GCNN) can be difficult. To help, we propose two simple regularization techniques to apply during the training of GCNNs: Batch…

Machine Learning · Statistics 2021-09-09 Ryan Henderson , Djork-Arné Clevert , Floriane Montanari

Inferring relations from correlational data allows researchers across the sciences to uncover complex connections between variables for insights into the underlying mechanisms. The researchers often represent inferred relations using…

Data Analysis, Statistics and Probability · Physics 2023-05-11 Magnus Neuman , Joaquín Calatayud , Viktor Tasselius , Martin Rosvall

Fourier embedding has shown great promise in removing spectral bias during neural network training. However, it can still suffer from high generalization errors, especially when the labels or measurements are noisy. We demonstrate that…

Machine Learning · Computer Science 2024-09-04 Halyun Jeong , Jihun Han

Regularization is essential for avoiding over-fitting to training data in network optimization, leading to better generalization of the trained networks. The label noise provides a strong implicit regularization by replacing the target…

Machine Learning · Computer Science 2022-05-04 Kensuke Nakamura , Bong-Soo Sohn , Kyoung-Jae Won , Byung-Woo Hong

This paper examines the influence of internal Gaussian noise on the performance of deep feedforward neural networks, focusing on the role of the noise injection stage relative to the activation function. Two scenarios are analyzed: noise…

Neural and Evolutionary Computing · Computer Science 2026-04-10 D. A. Maksimov , V. M. Moskvitin , N. Semenova

Model uncertainty quantification involves measuring and evaluating the uncertainty linked to a model's predictions, helping assess their reliability and confidence. Noise injection is a technique used to enhance the robustness of neural…

Machine Learning · Statistics 2025-04-25 Xueqiong Yuan , Jipeng Li , Ercan Engin Kuruoglu

Data augmentation is used in machine learning to make the classifier invariant to label-preserving transformations. Usually this invariance is only encouraged implicitly by including a single augmented input during training. However,…

Machine Learning · Computer Science 2022-03-08 Aleksander Botev , Matthias Bauer , Soham De

The difficulty of training variational quantum algorithms and quantum machine learning models is well established. In particular, quantum loss landscapes are often highly non-convex and dominated by poor local minima. While this renders…

Despite impressive performance on numerous visual tasks, Convolutional Neural Networks (CNNs) --- unlike brains --- are often highly sensitive to small perturbations of their input, e.g. adversarial noise leading to erroneous decisions. We…

In the current quantum computing paradigm, significant focus is placed on the reduction or mitigation of quantum decoherence. When designing new quantum processing units, the general objective is to reduce the amount of noise qubits are…

Quantum Physics · Physics 2026-02-17 Viacheslav Kuzmin , Wilfrid Somogyi , Ekaterina Pankovets , Alexey Melnikov

The ability for policies to generalize to new environments is key to the broad application of RL agents. A promising approach to prevent an agent's policy from overfitting to a limited set of training environments is to apply regularization…

Machine Learning · Computer Science 2019-10-30 Maximilian Igl , Kamil Ciosek , Yingzhen Li , Sebastian Tschiatschek , Cheng Zhang , Sam Devlin , Katja Hofmann

Regularization can mitigate the generalization gap between training and inference by introducing inductive bias. Existing works have already proposed various inductive biases from diverse perspectives. However, none of them explores…

Machine Learning · Computer Science 2022-11-02 Qiang Fu , Lun Du , Haitao Mao , Xu Chen , Wei Fang , Shi Han , Dongmei Zhang

The normal distribution plays a central role in information theory - it is at the same time the best-case signal and worst-case noise distribution, has the greatest representational capacity of any distribution, and offers an equivalence…

Machine Learning · Computer Science 2025-06-09 Daniel Eftekhari , Vardan Papyan

Graph Neural Networks (GNNs), which aggregate features from neighbors, are widely used for graph-structured data processing due to their powerful representation learning capabilities. It is generally believed that GNNs can implicitly remove…

Machine Learning · Computer Science 2022-09-30 Songtao Liu , Rex Ying , Hanze Dong , Lu Lin , Jinghui Chen , Dinghao Wu

Variational inference with a factorized Gaussian posterior estimate is a widely used approach for learning parameters and hidden variables. Empirically, a regularizing effect can be observed that is poorly understood. In this work, we show…

Machine Learning · Computer Science 2019-09-04 Julius Kunze , Louis Kirsch , Hippolyt Ritter , David Barber

In an attempt to better understand generalization in deep learning, we study several possible explanations. We show that implicit regularization induced by the optimization method is playing a key role in generalization and success of deep…

Machine Learning · Computer Science 2017-09-11 Behnam Neyshabur

Regularizing the input gradient has shown to be effective in promoting the robustness of neural networks. The regularization of the input's Hessian is therefore a natural next step. A key challenge here is the computational complexity.…

Machine Learning · Computer Science 2020-09-15 Waleed Mustafa , Robert A. Vandermeulen , Marius Kloft

Deep (neural) networks have been applied productively in a wide range of supervised and unsupervised learning tasks. Unlike classical machine learning algorithms, deep networks typically operate in the \emph{overparameterized} regime, where…

Machine Learning · Computer Science 2019-10-14 Daniel LeJeune , Randall Balestriero , Hamid Javadi , Richard G. Baraniuk

We propose a new method to probe the learning mechanism of Deep Neural Networks (DNN) by perturbing the system using Noise Injection Nodes (NINs). These nodes inject uncorrelated noise via additional optimizable weights to existing…

Machine Learning · Computer Science 2023-05-03 Noam Levi , Itay Bloch , Marat Freytsis , Tomer Volansky

It is a common assumption that the activation of different layers in neural networks follow Gaussian distribution. This distribution can be transformed using normalization techniques, such as batch-normalization, increasing convergence…

Machine Learning · Computer Science 2020-10-19 Andras Horvath , Jalal Al-afandi