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Nov 3

LISA: Likelihood Score Alignment for Visual-condition Controllable Generation

The prevalent dual-branch paradigm, i.e., training a side network to encode visual conditions and fusing its intermediate-layer features to a frozen pretrained main network, has shown remarkable success in visual-condition controllable generation. Despite its widespread adoption, the role of the side branch and its training efficiency remain underexplored. In this paper, we first revisit this mainstream paradigm through the lens of score-based generative modeling: 1) The main network preserves visual perceptual quality by providing a prior unconditional score. 2) The side network steers conditional control by implicitly contributing a likelihood score. Guided by this perspective, we propose LIkelihood Score Alignment (LISA), an effective regularization method that explicitly aligns the intermediate feature of the side network with an approximated likelihood score. Specifically, we first hook features from a designated layer of the side network and project them into the score latent space by a lightweight decoder. Then, we construct an approximated likelihood score target and calculate the distance between the decoder's output and this target as an additional regularization loss. Finally, we jointly optimize the side network and decoder with both standard diffusion loss and our regularization loss. Experiments across various image/video tasks, architectures, and diffusion/flow models demonstrated that LISA can not only consistently accelerate the training convergence and improve final synthetic results, but also encourage the side network's features to be more disentangled for conditional modeling with negligible additional training cost and zero extra inference cost.

HKUST HKUST
·
Jun 24 2

Action in Mind: A Neural Network Approach to Action Recognition and Segmentation

Recognizing and categorizing human actions is an important task with applications in various fields such as human-robot interaction, video analysis, surveillance, video retrieval, health care system and entertainment industry. This thesis presents a novel computational approach for human action recognition through different implementations of multi-layer architectures based on artificial neural networks. Each system level development is designed to solve different aspects of the action recognition problem including online real-time processing, action segmentation and the involvement of objects. The analysis of the experimental results are illustrated and described in six articles. The proposed action recognition architecture of this thesis is composed of several processing layers including a preprocessing layer, an ordered vector representation layer and three layers of neural networks. It utilizes self-organizing neural networks such as Kohonen feature maps and growing grids as the main neural network layers. Thus the architecture presents a biological plausible approach with certain features such as topographic organization of the neurons, lateral interactions, semi-supervised learning and the ability to represent high dimensional input space in lower dimensional maps. For each level of development the system is trained with the input data consisting of consecutive 3D body postures and tested with generalized input data that the system has never met before. The experimental results of different system level developments show that the system performs well with quite high accuracy for recognizing human actions.

  • 1 authors
·
Apr 30, 2021

Fast Autofocusing using Tiny Transformer Networks for Digital Holographic Microscopy

The numerical wavefront backpropagation principle of digital holography confers unique extended focus capabilities, without mechanical displacements along z-axis. However, the determination of the correct focusing distance is a non-trivial and time consuming issue. A deep learning (DL) solution is proposed to cast the autofocusing as a regression problem and tested over both experimental and simulated holograms. Single wavelength digital holograms were recorded by a Digital Holographic Microscope (DHM) with a 10x microscope objective from a patterned target moving in 3D over an axial range of 92 μm. Tiny DL models are proposed and compared such as a tiny Vision Transformer (TViT), tiny VGG16 (TVGG) and a tiny Swin-Transfomer (TSwinT). The proposed tiny networks are compared with their original versions (ViT/B16, VGG16 and Swin-Transformer Tiny) and the main neural networks used in digital holography such as LeNet and AlexNet. The experiments show that the predicted focusing distance Z_R^{Pred} is accurately inferred with an accuracy of 1.2 μm in average in comparison with the DHM depth of field of 15 μm. Numerical simulations show that all tiny models give the Z_R^{Pred} with an error below 0.3 μm. Such a prospect would significantly improve the current capabilities of computer vision position sensing in applications such as 3D microscopy for life sciences or micro-robotics. Moreover, all models reach an inference time on CPU, inferior to 25 ms per inference. In terms of occlusions, TViT based on its Transformer architecture is the most robust.

  • 7 authors
·
Mar 15, 2022

Get3DHuman: Lifting StyleGAN-Human into a 3D Generative Model using Pixel-aligned Reconstruction Priors

Fast generation of high-quality 3D digital humans is important to a vast number of applications ranging from entertainment to professional concerns. Recent advances in differentiable rendering have enabled the training of 3D generative models without requiring 3D ground truths. However, the quality of the generated 3D humans still has much room to improve in terms of both fidelity and diversity. In this paper, we present Get3DHuman, a novel 3D human framework that can significantly boost the realism and diversity of the generated outcomes by only using a limited budget of 3D ground-truth data. Our key observation is that the 3D generator can profit from human-related priors learned through 2D human generators and 3D reconstructors. Specifically, we bridge the latent space of Get3DHuman with that of StyleGAN-Human via a specially-designed prior network, where the input latent code is mapped to the shape and texture feature volumes spanned by the pixel-aligned 3D reconstructor. The outcomes of the prior network are then leveraged as the supervisory signals for the main generator network. To ensure effective training, we further propose three tailored losses applied to the generated feature volumes and the intermediate feature maps. Extensive experiments demonstrate that Get3DHuman greatly outperforms the other state-of-the-art approaches and can support a wide range of applications including shape interpolation, shape re-texturing, and single-view reconstruction through latent inversion.

  • 7 authors
·
Feb 2, 2023

Mitigating Degree Bias in Graph Representation Learning with Learnable Structural Augmentation and Structural Self-Attention

Graph Neural Networks (GNNs) update node representations through message passing, which is primarily based on the homophily principle, assuming that adjacent nodes share similar features. However, in real-world graphs with long-tailed degree distributions, high-degree nodes dominate message passing, causing a degree bias where low-degree nodes remain under-represented due to inadequate messages. The main challenge in addressing degree bias is how to discover non-adjacent nodes to provide additional messages to low-degree nodes while reducing excessive messages for high-degree nodes. Nevertheless, exploiting non-adjacent nodes to provide valuable messages is challenging, as it could generate noisy information and disrupt the original graph structures. To solve it, we propose a novel Degree Fairness Graph Transformer, named DegFairGT, to mitigate degree bias by discovering structural similarities between non-adjacent nodes through learnable structural augmentation and structural self-attention. Our key idea is to exploit non-adjacent nodes with similar roles in the same community to generate informative edges under our augmentation, which could provide informative messages between nodes with similar roles while ensuring that the homophily principle is maintained within the community. To enable DegFairGT to learn such structural similarities, we then propose a structural self-attention to capture the similarities between node pairs. To preserve global graph structures and prevent graph augmentation from hindering graph structure, we propose a Self-Supervised Learning task to preserve p-step transition probability and regularize graph augmentation. Extensive experiments on six datasets showed that DegFairGT outperformed state-of-the-art baselines in degree fairness analysis, node classification, and node clustering tasks.

Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck

This study aims to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in acquiring labeled molecules, the previous pre-training methods still rely on semantic subgraphs, i.e., functional groups. Only focusing on the functional groups could overlook the graph-level distinctions. The key challenge to build a pre-trained GNN on molecules is how to (1) generate well-distinguished graph-level representations and (2) automatically discover the functional groups without prior knowledge. To solve it, we propose a novel Subgraph-conditioned Graph Information Bottleneck, named S-CGIB, for pre-training GNNs to recognize core subgraphs (graph cores) and significant subgraphs. The main idea is that the graph cores contain compressed and sufficient information that could generate well-distinguished graph-level representations and reconstruct the input graph conditioned on significant subgraphs across molecules under the S-CGIB principle. To discover significant subgraphs without prior knowledge about functional groups, we propose generating a set of functional group candidates, i.e., ego networks, and using an attention-based interaction between the graph core and the candidates. Despite being identified from self-supervised learning, our learned subgraphs match the real-world functional groups. Extensive experiments on molecule datasets across various domains demonstrate the superiority of S-CGIB.

Pre-training Graph Neural Networks on 2D and 3D Molecular Structures by using Multi-View Conditional Information Bottleneck

Recent pre-training strategies for molecular graphs have attempted to use 2D and 3D molecular views as both inputs and self-supervised signals, primarily aligning graph-level representations. However, existing studies remain limited in addressing two main challenges of multi-view molecular learning: (1) discovering shared information between two views while diminishing view-specific information and (2) identifying and aligning important substructures, e.g., functional groups, which are crucial for enhancing cross-view consistency and model expressiveness. To solve these challenges, we propose a Multi-View Conditional Information Bottleneck framework, called MVCIB, for pre-training graph neural networks on 2D and 3D molecular structures in a self-supervised setting. Our idea is to discover the shared information while minimizing irrelevant features from each view under the MVCIB principle, which uses one view as a contextual condition to guide the representation learning of its counterpart. To enhance semantic and structural consistency across views, we utilize key substructures, e.g., functional groups and ego-networks, as anchors between the two views. Then, we propose a cross-attention mechanism that captures fine-grained correlations between the substructures to achieve subgraph alignment across views. Extensive experiments in four molecular domains demonstrated that MVCIB consistently outperforms baselines in both predictive performance and interpretability. Moreover, MVCIB achieved the 3d Weisfeiler-Lehman expressiveness power to distinguish not only non-isomorphic graphs but also different 3D geometries that share identical 2D connectivity, such as isomers.

Neural Network Models for Software Development Effort Estimation: A Comparative Study

Software development effort estimation (SDEE) is one of the main tasks in software project management. It is crucial for a project manager to efficiently predict the effort or cost of a software project in a bidding process, since overestimation will lead to bidding loss and underestimation will cause the company to lose money. Several SDEE models exist; machine learning models, especially neural network models, are among the most prominent in the field. In this study, four different neural network models: Multilayer Perceptron, General Regression Neural Network, Radial Basis Function Neural Network, and Cascade Correlation Neural Network are compared with each other based on: (1) predictive accuracy centered on the Mean Absolute Error criterion, (2) whether such a model tends to overestimate or underestimate, and (3) how each model classifies the importance of its inputs. Industrial datasets from the International Software Benchmarking Standards Group (ISBSG) are used to train and validate the four models. The main ISBSG dataset was filtered and then divided into five datasets based on the productivity value of each project. Results show that the four models tend to overestimate in 80percent of the datasets, and the significance of the model inputs varies based on the selected model. Furthermore, the Cascade Correlation Neural Network outperforms the other three models in the majority of the datasets constructed on the Mean Absolute Residual criterion.

  • 4 authors
·
Nov 29, 2016

WATUNet: A Deep Neural Network for Segmentation of Volumetric Sweep Imaging Ultrasound

Objective. Limited access to breast cancer diagnosis globally leads to delayed treatment. Ultrasound, an effective yet underutilized method, requires specialized training for sonographers, which hinders its widespread use. Approach. Volume sweep imaging (VSI) is an innovative approach that enables untrained operators to capture high-quality ultrasound images. Combined with deep learning, like convolutional neural networks (CNNs), it can potentially transform breast cancer diagnosis, enhancing accuracy, saving time and costs, and improving patient outcomes. The widely used UNet architecture, known for medical image segmentation, has limitations, such as vanishing gradients and a lack of multi-scale feature extraction and selective region attention. In this study, we present a novel segmentation model known as Wavelet_Attention_UNet (WATUNet). In this model, we incorporate wavelet gates (WGs) and attention gates (AGs) between the encoder and decoder instead of a simple connection to overcome the limitations mentioned, thereby improving model performance. Main results. Two datasets are utilized for the analysis. The public "Breast Ultrasound Images" (BUSI) dataset of 780 images and a VSI dataset of 3818 images. Both datasets contained segmented lesions categorized into three types: no mass, benign mass, and malignant mass. Our segmentation results show superior performance compared to other deep networks. The proposed algorithm attained a Dice coefficient of 0.94 and an F1 score of 0.94 on the VSI dataset and scored 0.93 and 0.94 on the public dataset, respectively.

  • 9 authors
·
Nov 16, 2023

Reversible Column Networks

We propose a new neural network design paradigm Reversible Column Network (RevCol). The main body of RevCol is composed of multiple copies of subnetworks, named columns respectively, between which multi-level reversible connections are employed. Such architectural scheme attributes RevCol very different behavior from conventional networks: during forward propagation, features in RevCol are learned to be gradually disentangled when passing through each column, whose total information is maintained rather than compressed or discarded as other network does. Our experiments suggest that CNN-style RevCol models can achieve very competitive performances on multiple computer vision tasks such as image classification, object detection and semantic segmentation, especially with large parameter budget and large dataset. For example, after ImageNet-22K pre-training, RevCol-XL obtains 88.2% ImageNet-1K accuracy. Given more pre-training data, our largest model RevCol-H reaches 90.0% on ImageNet-1K, 63.8% APbox on COCO detection minival set, 61.0% mIoU on ADE20k segmentation. To our knowledge, it is the best COCO detection and ADE20k segmentation result among pure (static) CNN models. Moreover, as a general macro architecture fashion, RevCol can also be introduced into transformers or other neural networks, which is demonstrated to improve the performances in both computer vision and NLP tasks. We release code and models at https://github.com/megvii-research/RevCol

  • 7 authors
·
Dec 22, 2022

Make Deep Networks Shallow Again

Deep neural networks have a good success record and are thus viewed as the best architecture choice for complex applications. Their main shortcoming has been, for a long time, the vanishing gradient which prevented the numerical optimization algorithms from acceptable convergence. A breakthrough has been achieved by the concept of residual connections -- an identity mapping parallel to a conventional layer. This concept is applicable to stacks of layers of the same dimension and substantially alleviates the vanishing gradient problem. A stack of residual connection layers can be expressed as an expansion of terms similar to the Taylor expansion. This expansion suggests the possibility of truncating the higher-order terms and receiving an architecture consisting of a single broad layer composed of all initially stacked layers in parallel. In other words, a sequential deep architecture is substituted by a parallel shallow one. Prompted by this theory, we investigated the performance capabilities of the parallel architecture in comparison to the sequential one. The computer vision datasets MNIST and CIFAR10 were used to train both architectures for a total of 6912 combinations of varying numbers of convolutional layers, numbers of filters, kernel sizes, and other meta parameters. Our findings demonstrate a surprising equivalence between the deep (sequential) and shallow (parallel) architectures. Both layouts produced similar results in terms of training and validation set loss. This discovery implies that a wide, shallow architecture can potentially replace a deep network without sacrificing performance. Such substitution has the potential to simplify network architectures, improve optimization efficiency, and accelerate the training process.

  • 3 authors
·
Sep 15, 2023

Hierarchical and Modular Network on Non-prehensile Manipulation in General Environments

For robots to operate in general environments like households, they must be able to perform non-prehensile manipulation actions such as toppling and rolling to manipulate ungraspable objects. However, prior works on non-prehensile manipulation cannot yet generalize across environments with diverse geometries. The main challenge lies in adapting to varying environmental constraints: within a cabinet, the robot must avoid walls and ceilings; to lift objects to the top of a step, the robot must account for the step's pose and extent. While deep reinforcement learning (RL) has demonstrated impressive success in non-prehensile manipulation, accounting for such variability presents a challenge for the generalist policy, as it must learn diverse strategies for each new combination of constraints. To address this, we propose a modular and reconfigurable architecture that adaptively reconfigures network modules based on task requirements. To capture the geometric variability in environments, we extend the contact-based object representation (CORN) to environment geometries, and propose a procedural algorithm for generating diverse environments to train our agent. Taken together, the resulting policy can zero-shot transfer to novel real-world environments and objects despite training entirely within a simulator. We additionally release a simulation-based benchmark featuring nine digital twins of real-world scenes with 353 objects to facilitate non-prehensile manipulation research in realistic domains.

  • 4 authors
·
Feb 28, 2025

On the Equivalence between Neural Network and Support Vector Machine

Recent research shows that the dynamics of an infinitely wide neural network (NN) trained by gradient descent can be characterized by Neural Tangent Kernel (NTK) jacot2018neural. Under the squared loss, the infinite-width NN trained by gradient descent with an infinitely small learning rate is equivalent to kernel regression with NTK arora2019exact. However, the equivalence is only known for ridge regression currently arora2019harnessing, while the equivalence between NN and other kernel machines (KMs), e.g. support vector machine (SVM), remains unknown. Therefore, in this work, we propose to establish the equivalence between NN and SVM, and specifically, the infinitely wide NN trained by soft margin loss and the standard soft margin SVM with NTK trained by subgradient descent. Our main theoretical results include establishing the equivalences between NNs and a broad family of ell_2 regularized KMs with finite-width bounds, which cannot be handled by prior work, and showing that every finite-width NN trained by such regularized loss functions is approximately a KM. Furthermore, we demonstrate our theory can enable three practical applications, including (i) non-vacuous generalization bound of NN via the corresponding KM; (ii) non-trivial robustness certificate for the infinite-width NN (while existing robustness verification methods would provide vacuous bounds); (iii) intrinsically more robust infinite-width NNs than those from previous kernel regression. Our code for the experiments is available at https://github.com/leslie-CH/equiv-nn-svm.

  • 4 authors
·
Nov 11, 2021

Robust Counterfactual Explanations for Neural Networks With Probabilistic Guarantees

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model m and the new model M are bounded in the parameter space, i.e., |Params(M){-}Params(m)|{<}Delta. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed naturally-occurring model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call Stability -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of Stability as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

  • 5 authors
·
May 19, 2023

Multi-resolution Networks For Flexible Irregular Time Series Modeling (Multi-FIT)

Missing values, irregularly collected samples, and multi-resolution signals commonly occur in multivariate time series data, making predictive tasks difficult. These challenges are especially prevalent in the healthcare domain, where patients' vital signs and electronic records are collected at different frequencies and have occasionally missing information due to the imperfections in equipment or patient circumstances. Researchers have handled each of these issues differently, often handling missing data through mean value imputation and then using sequence models over the multivariate signals while ignoring the different resolution of signals. We propose a unified model named Multi-resolution Flexible Irregular Time series Network (Multi-FIT). The building block for Multi-FIT is the FIT network. The FIT network creates an informative dense representation at each time step using signal information such as last observed value, time difference since the last observed time stamp and overall mean for the signal. Vertical FIT (FIT-V) is a variant of FIT which also models the relationship between different temporal signals while creating the informative dense representations for the signal. The multi-FIT model uses multiple FIT networks for sets of signals with different resolutions, further facilitating the construction of flexible representations. Our model has three main contributions: a.) it does not impute values but rather creates informative representations to provide flexibility to the model for creating task-specific representations b.) it models the relationship between different signals in the form of support signals c.) it models different resolutions in parallel before merging them for the final prediction task. The FIT, FIT-V and Multi-FIT networks improve upon the state-of-the-art models for three predictive tasks, including the forecasting of patient survival.

  • 7 authors
·
Apr 30, 2019

Deep Structured Feature Networks for Table Detection and Tabular Data Extraction from Scanned Financial Document Images

Automatic table detection in PDF documents has achieved a great success but tabular data extraction are still challenging due to the integrity and noise issues in detected table areas. The accurate data extraction is extremely crucial in finance area. Inspired by this, the aim of this research is proposing an automated table detection and tabular data extraction from financial PDF documents. We proposed a method that consists of three main processes, which are detecting table areas with a Faster R-CNN (Region-based Convolutional Neural Network) model with Feature Pyramid Network (FPN) on each page image, extracting contents and structures by a compounded layout segmentation technique based on optical character recognition (OCR) and formulating regular expression rules for table header separation. The tabular data extraction feature is embedded with rule-based filtering and restructuring functions that are highly scalable. We annotate a new Financial Documents dataset with table regions for the experiment. The excellent table detection performance of the detection model is obtained from our customized dataset. The main contributions of this paper are proposing the Financial Documents dataset with table-area annotations, the superior detection model and the rule-based layout segmentation technique for the tabular data extraction from PDF files.

  • 5 authors
·
Feb 20, 2021

Validation of artificial neural networks to model the acoustic behaviour of induction motors

In the last decade, the sound quality of electric induction motors is a hot topic in the research field. Specially, due to its high number of applications, the population is exposed to physical and psychological discomfort caused by the noise emission. Therefore, it is necessary to minimise its psychological impact on the population. In this way, the main goal of this work is to evaluate the use of multitask artificial neural networks as a modelling technique for simultaneously predicting psychoacoustic parameters of induction motors. Several inputs are used, such as, the electrical magnitudes of the motor power signal and the number of poles, instead of separating the noise of the electric motor from the environmental noise. Two different kind of artificial neural networks are proposed to evaluate the acoustic quality of induction motors, by using the equivalent sound pressure, the loudness, the roughness and the sharpness as outputs. Concretely, two different topologies have been considered: simple models and more complex models. The former are more interpretable, while the later lead to higher accuracy at the cost of hiding the cause-effect relationship. Focusing on the simple interpretable models, product unit neural networks achieved the best results: for MSE and for SEP. The main benefit of this product unit model is its simplicity, since only 10 inputs variables are used, outlining the effective transfer mechanism of multitask artificial neural networks to extract common features of multiple tasks. Finally, a deep analysis of the acoustic quality of induction motors in done using the best product unit neural networks.

  • 5 authors
·
Jan 27, 2024

Rayleigh Quotient Graph Neural Networks for Graph-level Anomaly Detection

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.

  • 3 authors
·
Oct 4, 2023

Using Convolutional Neural Networks for Determining Reticulocyte Percentage in Cats

Recent advances in artificial intelligence (AI), specifically in computer vision (CV) and deep learning (DL), have created opportunities for novel systems in many fields. In the last few years, deep learning applications have demonstrated impressive results not only in fields such as autonomous driving and robotics, but also in the field of medicine, where they have, in some cases, even exceeded human-level performance. However, despite the huge potential, adoption of deep learning-based methods is still slow in many areas, especially in veterinary medicine, where we haven't been able to find any research papers using modern convolutional neural networks (CNNs) in medical image processing. We believe that using deep learning-based medical imaging can enable more accurate, faster and less expensive diagnoses in veterinary medicine. In order to do so, however, these methods have to be accessible to everyone in this field, not just to computer scientists. To show the potential of this technology, we present results on a real-world task in veterinary medicine that is usually done manually: feline reticulocyte percentage. Using an open source Keras implementation of the Single-Shot MultiBox Detector (SSD) model architecture and training it on only 800 labeled images, we achieve an accuracy of 98.7% at predicting the correct number of aggregate reticulocytes in microscope images of cat blood smears. The main motivation behind this paper is to show not only that deep learning can approach or even exceed human-level performance on a task like this, but also that anyone in the field can implement it, even without a background in computer science.

  • 4 authors
·
Mar 13, 2018

NiNformer: A Network in Network Transformer with Token Mixing Generated Gating Function

The Attention mechanism is the main component of the Transformer architecture, and since its introduction, it has led to significant advancements in Deep Learning that span many domains and multiple tasks. The Attention Mechanism was utilized in Computer Vision as the Vision Transformer ViT, and its usage has expanded into many tasks in the vision domain, such as classification, segmentation, object detection, and image generation. While this mechanism is very expressive and capable, it comes with the drawback of being computationally expensive and requiring datasets of considerable size for effective optimization. To address these shortcomings, many designs have been proposed in the literature to reduce the computational burden and alleviate the data size requirements. Examples of such attempts in the vision domain are the MLP-Mixer, the Conv-Mixer, the Perciver-IO, and many more. This paper introduces a new computational block as an alternative to the standard ViT block that reduces the compute burdens by replacing the normal Attention layers with a Network in Network structure that enhances the static approach of the MLP Mixer with a dynamic system of learning an element-wise gating function by a token mixing process. Extensive experimentation shows that the proposed design provides better performance than the baseline architectures on multiple datasets applied in the image classification task of the vision domain.

  • 2 authors
·
Mar 4, 2024

Learning Hierarchical Polynomials with Three-Layer Neural Networks

We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form h = g circ p where p : R^d rightarrow R is a degree k polynomial and g: R rightarrow R is a degree q polynomial. This function class generalizes the single-index model, which corresponds to k=1, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree k polynomials p, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target h up to vanishing test error in mathcal{O}(d^k) samples and polynomial time. This is a strict improvement over kernel methods, which require widetilde Theta(d^{kq}) samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of p being a quadratic. When p is indeed a quadratic, we achieve the information-theoretically optimal sample complexity mathcal{O}(d^2), which is an improvement over prior work~nichani2023provable requiring a sample size of widetildeTheta(d^4). Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature p with mathcal{O}(d^k) samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.

  • 3 authors
·
Nov 22, 2023

NetMamba: Efficient Network Traffic Classification via Pre-training Unidirectional Mamba

Network traffic classification is a crucial research area aiming to enhance service quality, streamline network management, and bolster cybersecurity. To address the growing complexity of transmission encryption techniques, various machine learning and deep learning methods have been proposed. However, existing approaches face two main challenges. Firstly, they struggle with model inefficiency due to the quadratic complexity of the widely used Transformer architecture. Secondly, they suffer from inadequate traffic representation because of discarding important byte information while retaining unwanted biases. To address these challenges, we propose NetMamba, an efficient linear-time state space model equipped with a comprehensive traffic representation scheme. We adopt a specially selected and improved unidirectional Mamba architecture for the networking field, instead of the Transformer, to address efficiency issues. In addition, we design a traffic representation scheme to extract valid information from massive traffic data while removing biased information. Evaluation experiments on six public datasets encompassing three main classification tasks showcase NetMamba's superior classification performance compared to state-of-the-art baselines. It achieves an accuracy rate of nearly 99% (some over 99%) in all tasks. Additionally, NetMamba demonstrates excellent efficiency, improving inference speed by up to 60 times while maintaining comparably low memory usage. Furthermore, NetMamba exhibits superior few-shot learning abilities, achieving better classification performance with fewer labeled data. To the best of our knowledge, NetMamba is the first model to tailor the Mamba architecture for networking.

  • 6 authors
·
May 19, 2024

Deep Convolutional Neural Network based Classification of Alzheimer's Disease using MRI data

Alzheimer's disease (AD) is a progressive and incurable neurodegenerative disease which destroys brain cells and causes loss to patient's memory. An early detection can prevent the patient from further damage of the brain cells and hence avoid permanent memory loss. In past few years, various automatic tools and techniques have been proposed for diagnosis of AD. Several methods focus on fast, accurate and early detection of the disease to minimize the loss to patients mental health. Although machine learning and deep learning techniques have significantly improved medical imaging systems for AD by providing diagnostic performance close to human level. But the main problem faced during multi-class classification is the presence of highly correlated features in the brain structure. In this paper, we have proposed a smart and accurate way of diagnosing AD based on a two-dimensional deep convolutional neural network (2D-DCNN) using imbalanced three-dimensional MRI dataset. Experimental results on Alzheimer Disease Neuroimaging Initiative magnetic resonance imaging (MRI) dataset confirms that the proposed 2D-DCNN model is superior in terms of accuracy, efficiency, and robustness. The model classifies MRI into three categories: AD, mild cognitive impairment, and normal control: and has achieved 99.89% classification accuracy with imbalanced classes. The proposed model exhibits noticeable improvement in accuracy as compared to the state-fo-the-art methods.

  • 6 authors
·
Jan 8, 2021

Leveraging Labelled Data Knowledge: A Cooperative Rectification Learning Network for Semi-supervised 3D Medical Image Segmentation

Semi-supervised 3D medical image segmentation aims to achieve accurate segmentation using few labelled data and numerous unlabelled data. The main challenge in the design of semi-supervised learning methods consists in the effective use of the unlabelled data for training. A promising solution consists of ensuring consistent predictions across different views of the data, where the efficacy of this strategy depends on the accuracy of the pseudo-labels generated by the model for this consistency learning strategy. In this paper, we introduce a new methodology to produce high-quality pseudo-labels for a consistency learning strategy to address semi-supervised 3D medical image segmentation. The methodology has three important contributions. The first contribution is the Cooperative Rectification Learning Network (CRLN) that learns multiple prototypes per class to be used as external knowledge priors to adaptively rectify pseudo-labels at the voxel level. The second contribution consists of the Dynamic Interaction Module (DIM) to facilitate pairwise and cross-class interactions between prototypes and multi-resolution image features, enabling the production of accurate voxel-level clues for pseudo-label rectification. The third contribution is the Cooperative Positive Supervision (CPS), which optimises uncertain representations to align with unassertive representations of their class distributions, improving the model's accuracy in classifying uncertain regions. Extensive experiments on three public 3D medical segmentation datasets demonstrate the effectiveness and superiority of our semi-supervised learning method.

  • 6 authors
·
Feb 17, 2025

Personalized Resource Allocation in Wireless Networks: An AI-Enabled and Big Data-Driven Multi-Objective Optimization

The design and optimization of wireless networks have mostly been based on strong mathematical and theoretical modeling. Nonetheless, as novel applications emerge in the era of 5G and beyond, unprecedented levels of complexity will be encountered in the design and optimization of the network. As a result, the use of Artificial Intelligence (AI) is envisioned for wireless network design and optimization due to the flexibility and adaptability it offers in solving extremely complex problems in real-time. One of the main future applications of AI is enabling user-level personalization for numerous use cases. AI will revolutionize the way we interact with computers in which computers will be able to sense commands and emotions from humans in a non-intrusive manner, making the entire process transparent to users. By leveraging this capability, and accelerated by the advances in computing technologies, wireless networks can be redesigned to enable the personalization of network services to the user level in real-time. While current wireless networks are being optimized to achieve a predefined set of quality requirements, the personalization technology advocated in this article is supported by an intelligent big data-driven layer designed to micro-manage the scarce network resources. This layer provides the intelligence required to decide the necessary service quality that achieves the target satisfaction level for each user. Due to its dynamic and flexible design, personalized networks are expected to achieve unprecedented improvements in optimizing two contradicting objectives in wireless networks: saving resources and improving user satisfaction levels.

  • 3 authors
·
Jul 7, 2023

Sequence to Sequence Learning with Neural Networks

Deep Neural Networks (DNNs) are powerful models that have achieved excellent performance on difficult learning tasks. Although DNNs work well whenever large labeled training sets are available, they cannot be used to map sequences to sequences. In this paper, we present a general end-to-end approach to sequence learning that makes minimal assumptions on the sequence structure. Our method uses a multilayered Long Short-Term Memory (LSTM) to map the input sequence to a vector of a fixed dimensionality, and then another deep LSTM to decode the target sequence from the vector. Our main result is that on an English to French translation task from the WMT'14 dataset, the translations produced by the LSTM achieve a BLEU score of 34.8 on the entire test set, where the LSTM's BLEU score was penalized on out-of-vocabulary words. Additionally, the LSTM did not have difficulty on long sentences. For comparison, a phrase-based SMT system achieves a BLEU score of 33.3 on the same dataset. When we used the LSTM to rerank the 1000 hypotheses produced by the aforementioned SMT system, its BLEU score increases to 36.5, which is close to the previous best result on this task. The LSTM also learned sensible phrase and sentence representations that are sensitive to word order and are relatively invariant to the active and the passive voice. Finally, we found that reversing the order of the words in all source sentences (but not target sentences) improved the LSTM's performance markedly, because doing so introduced many short term dependencies between the source and the target sentence which made the optimization problem easier.

  • 3 authors
·
Sep 10, 2014

DASS: Differentiable Architecture Search for Sparse neural networks

The deployment of Deep Neural Networks (DNNs) on edge devices is hindered by the substantial gap between performance requirements and available processing power. While recent research has made significant strides in developing pruning methods to build a sparse network for reducing the computing overhead of DNNs, there remains considerable accuracy loss, especially at high pruning ratios. We find that the architectures designed for dense networks by differentiable architecture search methods are ineffective when pruning mechanisms are applied to them. The main reason is that the current method does not support sparse architectures in their search space and uses a search objective that is made for dense networks and does not pay any attention to sparsity. In this paper, we propose a new method to search for sparsity-friendly neural architectures. We do this by adding two new sparse operations to the search space and modifying the search objective. We propose two novel parametric SparseConv and SparseLinear operations in order to expand the search space to include sparse operations. In particular, these operations make a flexible search space due to using sparse parametric versions of linear and convolution operations. The proposed search objective lets us train the architecture based on the sparsity of the search space operations. Quantitative analyses demonstrate that our search architectures outperform those used in the stateof-the-art sparse networks on the CIFAR-10 and ImageNet datasets. In terms of performance and hardware effectiveness, DASS increases the accuracy of the sparse version of MobileNet-v2 from 73.44% to 81.35% (+7.91% improvement) with 3.87x faster inference time.

  • 4 authors
·
Jul 14, 2022

Opening the Black Box of Deep Neural Networks via Information

Despite their great success, there is still no comprehensive theoretical understanding of learning with Deep Neural Networks (DNNs) or their inner organization. Previous work proposed to analyze DNNs in the Information Plane; i.e., the plane of the Mutual Information values that each layer preserves on the input and output variables. They suggested that the goal of the network is to optimize the Information Bottleneck (IB) tradeoff between compression and prediction, successively, for each layer. In this work we follow up on this idea and demonstrate the effectiveness of the Information-Plane visualization of DNNs. Our main results are: (i) most of the training epochs in standard DL are spent on {\emph compression} of the input to efficient representation and not on fitting the training labels. (ii) The representation compression phase begins when the training errors becomes small and the Stochastic Gradient Decent (SGD) epochs change from a fast drift to smaller training error into a stochastic relaxation, or random diffusion, constrained by the training error value. (iii) The converged layers lie on or very close to the Information Bottleneck (IB) theoretical bound, and the maps from the input to any hidden layer and from this hidden layer to the output satisfy the IB self-consistent equations. This generalization through noise mechanism is unique to Deep Neural Networks and absent in one layer networks. (iv) The training time is dramatically reduced when adding more hidden layers. Thus the main advantage of the hidden layers is computational. This can be explained by the reduced relaxation time, as this it scales super-linearly (exponentially for simple diffusion) with the information compression from the previous layer.

  • 2 authors
·
Mar 2, 2017

diffGrad: An Optimization Method for Convolutional Neural Networks

Stochastic Gradient Decent (SGD) is one of the core techniques behind the success of deep neural networks. The gradient provides information on the direction in which a function has the steepest rate of change. The main problem with basic SGD is to change by equal sized steps for all parameters, irrespective of gradient behavior. Hence, an efficient way of deep network optimization is to make adaptive step sizes for each parameter. Recently, several attempts have been made to improve gradient descent methods such as AdaGrad, AdaDelta, RMSProp and Adam. These methods rely on the square roots of exponential moving averages of squared past gradients. Thus, these methods do not take advantage of local change in gradients. In this paper, a novel optimizer is proposed based on the difference between the present and the immediate past gradient (i.e., diffGrad). In the proposed diffGrad optimization technique, the step size is adjusted for each parameter in such a way that it should have a larger step size for faster gradient changing parameters and a lower step size for lower gradient changing parameters. The convergence analysis is done using the regret bound approach of online learning framework. Rigorous analysis is made in this paper over three synthetic complex non-convex functions. The image categorization experiments are also conducted over the CIFAR10 and CIFAR100 datasets to observe the performance of diffGrad with respect to the state-of-the-art optimizers such as SGDM, AdaGrad, AdaDelta, RMSProp, AMSGrad, and Adam. The residual unit (ResNet) based Convolutional Neural Networks (CNN) architecture is used in the experiments. The experiments show that diffGrad outperforms other optimizers. Also, we show that diffGrad performs uniformly well for training CNN using different activation functions. The source code is made publicly available at https://github.com/shivram1987/diffGrad.

  • 6 authors
·
Sep 12, 2019 1

Adding Gradient Noise Improves Learning for Very Deep Networks

Deep feedforward and recurrent networks have achieved impressive results in many perception and language processing applications. This success is partially attributed to architectural innovations such as convolutional and long short-term memory networks. The main motivation for these architectural innovations is that they capture better domain knowledge, and importantly are easier to optimize than more basic architectures. Recently, more complex architectures such as Neural Turing Machines and Memory Networks have been proposed for tasks including question answering and general computation, creating a new set of optimization challenges. In this paper, we discuss a low-overhead and easy-to-implement technique of adding gradient noise which we find to be surprisingly effective when training these very deep architectures. The technique not only helps to avoid overfitting, but also can result in lower training loss. This method alone allows a fully-connected 20-layer deep network to be trained with standard gradient descent, even starting from a poor initialization. We see consistent improvements for many complex models, including a 72% relative reduction in error rate over a carefully-tuned baseline on a challenging question-answering task, and a doubling of the number of accurate binary multiplication models learned across 7,000 random restarts. We encourage further application of this technique to additional complex modern architectures.

  • 7 authors
·
Nov 20, 2015

Certifiers Make Neural Networks Vulnerable to Availability Attacks

To achieve reliable, robust, and safe AI systems, it is vital to implement fallback strategies when AI predictions cannot be trusted. Certifiers for neural networks are a reliable way to check the robustness of these predictions. They guarantee for some predictions that a certain class of manipulations or attacks could not have changed the outcome. For the remaining predictions without guarantees, the method abstains from making a prediction, and a fallback strategy needs to be invoked, which typically incurs additional costs, can require a human operator, or even fail to provide any prediction. While this is a key concept towards safe and secure AI, we show for the first time that this approach comes with its own security risks, as such fallback strategies can be deliberately triggered by an adversary. In addition to naturally occurring abstains for some inputs and perturbations, the adversary can use training-time attacks to deliberately trigger the fallback with high probability. This transfers the main system load onto the fallback, reducing the overall system's integrity and/or availability. We design two novel availability attacks, which show the practical relevance of these threats. For example, adding 1% poisoned data during training is sufficient to trigger the fallback and hence make the model unavailable for up to 100% of all inputs by inserting the trigger. Our extensive experiments across multiple datasets, model architectures, and certifiers demonstrate the broad applicability of these attacks. An initial investigation into potential defenses shows that current approaches are insufficient to mitigate the issue, highlighting the need for new, specific solutions.

  • 3 authors
·
Aug 25, 2021

Reservoir Computing via Quantum Recurrent Neural Networks

Recent developments in quantum computing and machine learning have propelled the interdisciplinary study of quantum machine learning. Sequential modeling is an important task with high scientific and commercial value. Existing VQC or QNN-based methods require significant computational resources to perform the gradient-based optimization of a larger number of quantum circuit parameters. The major drawback is that such quantum gradient calculation requires a large amount of circuit evaluation, posing challenges in current near-term quantum hardware and simulation software. In this work, we approach sequential modeling by applying a reservoir computing (RC) framework to quantum recurrent neural networks (QRNN-RC) that are based on classical RNN, LSTM and GRU. The main idea to this RC approach is that the QRNN with randomly initialized weights is treated as a dynamical system and only the final classical linear layer is trained. Our numerical simulations show that the QRNN-RC can reach results comparable to fully trained QRNN models for several function approximation and time series prediction tasks. Since the QRNN training complexity is significantly reduced, the proposed model trains notably faster. In this work we also compare to corresponding classical RNN-based RC implementations and show that the quantum version learns faster by requiring fewer training epochs in most cases. Our results demonstrate a new possibility to utilize quantum neural network for sequential modeling with greater quantum hardware efficiency, an important design consideration for noisy intermediate-scale quantum (NISQ) computers.

  • 5 authors
·
Nov 4, 2022

Generalizing the Convolution Operator in Convolutional Neural Networks

Convolutional neural networks have become a main tool for solving many machine vision and machine learning problems. A major element of these networks is the convolution operator which essentially computes the inner product between a weight vector and the vectorized image patches extracted by sliding a window in the image planes of the previous layer. In this paper, we propose two classes of surrogate functions for the inner product operation inherent in the convolution operator and so attain two generalizations of the convolution operator. The first one is the class of positive definite kernel functions where their application is justified by the kernel trick. The second one is the class of similarity measures defined based on a distance function. We justify this by tracing back to the basic idea behind the neocognitron which is the ancestor of CNNs. Both methods are then further generalized by allowing a monotonically increasing function to be applied subsequently. Like any trainable parameter in a neural network, the template pattern and the parameters of the kernel/distance function are trained with the back-propagation algorithm. As an aside, we use the proposed framework to justify the use of sine activation function in CNNs. Our experiments on the MNIST dataset show that the performance of ordinary CNNs can be achieved by generalized CNNs based on weighted L1/L2 distances, proving the applicability of the proposed generalization of the convolutional neural networks.

  • 1 authors
·
Jul 14, 2017

PatchBackdoor: Backdoor Attack against Deep Neural Networks without Model Modification

Backdoor attack is a major threat to deep learning systems in safety-critical scenarios, which aims to trigger misbehavior of neural network models under attacker-controlled conditions. However, most backdoor attacks have to modify the neural network models through training with poisoned data and/or direct model editing, which leads to a common but false belief that backdoor attack can be easily avoided by properly protecting the model. In this paper, we show that backdoor attacks can be achieved without any model modification. Instead of injecting backdoor logic into the training data or the model, we propose to place a carefully-designed patch (namely backdoor patch) in front of the camera, which is fed into the model together with the input images. The patch can be trained to behave normally at most of the time, while producing wrong prediction when the input image contains an attacker-controlled trigger object. Our main techniques include an effective training method to generate the backdoor patch and a digital-physical transformation modeling method to enhance the feasibility of the patch in real deployments. Extensive experiments show that PatchBackdoor can be applied to common deep learning models (VGG, MobileNet, ResNet) with an attack success rate of 93% to 99% on classification tasks. Moreover, we implement PatchBackdoor in real-world scenarios and show that the attack is still threatening.

  • 5 authors
·
Aug 21, 2023

Synthesis of Batik Motifs using a Diffusion -- Generative Adversarial Network

Batik, a unique blend of art and craftsmanship, is a distinct artistic and technological creation for Indonesian society. Research on batik motifs is primarily focused on classification. However, further studies may extend to the synthesis of batik patterns. Generative Adversarial Networks (GANs) have been an important deep learning model for generating synthetic data, but often face challenges in the stability and consistency of results. This research focuses on the use of StyleGAN2-Ada and Diffusion techniques to produce realistic and high-quality synthetic batik patterns. StyleGAN2-Ada is a variation of the GAN model that separates the style and content aspects in an image, whereas diffusion techniques introduce random noise into the data. In the context of batik, StyleGAN2-Ada and Diffusion are used to produce realistic synthetic batik patterns. This study also made adjustments to the model architecture and used a well-curated batik dataset. The main goal is to assist batik designers or craftsmen in producing unique and quality batik motifs with efficient production time and costs. Based on qualitative and quantitative evaluations, the results show that the model tested is capable of producing authentic and quality batik patterns, with finer details and rich artistic variations. The dataset and code can be accessed here:https://github.com/octadion/diffusion-stylegan2-ada-pytorch

  • 3 authors
·
Jul 22, 2023

SplitQuant: Layer Splitting for Low-Bit Neural Network Quantization

Quantization for deep neural networks (DNNs) is the process of mapping the parameter values of DNNs from original data types to other data types of lower precision to reduce model sizes and make inference faster. Quantization often maps different original values to a single quantized value because the range of the original values is larger than the range of the quantized values. This leads to the degradation of the accuracy of the quantized DNNs. Outliers are a main cause of the degradation of quantization resolution because they enlarge the range of original values. To solve the problem, the percentile method is often used to clip outliers. However, clipping the outliers has another problem of removing the important and strong signals in the DNNs. This paper proposes SplitQuant to keep the outliers and improve the quantization resolution at the same time. SplitQuant narrows down the range of the original values and mitigates the effect of outliers by splitting each quantizable layer into three mathematically equivalent layers and applies different scaling factors. Especially, weights and biases are clustered into lower, middle and upper clusters for optimized split. By preprocessing DNNs with SplitQuant, quantization algorithms can achieve better results. SplitQuant was applied on two BERT-Tiny models and improved the accuracy of INT2 quantization by 3.3%p and 2.1%p, achieving accuracies comparable to those of the original FP32 models.

  • 2 authors
·
Jan 21, 2025

HiH: A Multi-modal Hierarchy in Hierarchy Network for Unconstrained Gait Recognition

Gait recognition has achieved promising advances in controlled settings, yet it significantly struggles in unconstrained environments due to challenges such as view changes, occlusions, and varying walking speeds. Additionally, efforts to fuse multiple modalities often face limited improvements because of cross-modality incompatibility, particularly in outdoor scenarios. To address these issues, we present a multi-modal Hierarchy in Hierarchy network (HiH) that integrates silhouette and pose sequences for robust gait recognition. HiH features a main branch that utilizes Hierarchical Gait Decomposer (HGD) modules for depth-wise and intra-module hierarchical examination of general gait patterns from silhouette data. This approach captures motion hierarchies from overall body dynamics to detailed limb movements, facilitating the representation of gait attributes across multiple spatial resolutions. Complementing this, an auxiliary branch, based on 2D joint sequences, enriches the spatial and temporal aspects of gait analysis. It employs a Deformable Spatial Enhancement (DSE) module for pose-guided spatial attention and a Deformable Temporal Alignment (DTA) module for aligning motion dynamics through learned temporal offsets. Extensive evaluations across diverse indoor and outdoor datasets demonstrate HiH's state-of-the-art performance, affirming a well-balanced trade-off between accuracy and efficiency.

NankaiUniversity Nankai University
·
Nov 18, 2023

A2J-Transformer: Anchor-to-Joint Transformer Network for 3D Interacting Hand Pose Estimation from a Single RGB Image

3D interacting hand pose estimation from a single RGB image is a challenging task, due to serious self-occlusion and inter-occlusion towards hands, confusing similar appearance patterns between 2 hands, ill-posed joint position mapping from 2D to 3D, etc.. To address these, we propose to extend A2J-the state-of-the-art depth-based 3D single hand pose estimation method-to RGB domain under interacting hand condition. Our key idea is to equip A2J with strong local-global aware ability to well capture interacting hands' local fine details and global articulated clues among joints jointly. To this end, A2J is evolved under Transformer's non-local encoding-decoding framework to build A2J-Transformer. It holds 3 main advantages over A2J. First, self-attention across local anchor points is built to make them global spatial context aware to better capture joints' articulation clues for resisting occlusion. Secondly, each anchor point is regarded as learnable query with adaptive feature learning for facilitating pattern fitting capacity, instead of having the same local representation with the others. Last but not least, anchor point locates in 3D space instead of 2D as in A2J, to leverage 3D pose prediction. Experiments on challenging InterHand 2.6M demonstrate that, A2J-Transformer can achieve state-of-the-art model-free performance (3.38mm MPJPE advancement in 2-hand case) and can also be applied to depth domain with strong generalization.

  • 7 authors
·
Apr 6, 2023

A systematic study of the class imbalance problem in convolutional neural networks

In this study, we systematically investigate the impact of class imbalance on classification performance of convolutional neural networks (CNNs) and compare frequently used methods to address the issue. Class imbalance is a common problem that has been comprehensively studied in classical machine learning, yet very limited systematic research is available in the context of deep learning. In our study, we use three benchmark datasets of increasing complexity, MNIST, CIFAR-10 and ImageNet, to investigate the effects of imbalance on classification and perform an extensive comparison of several methods to address the issue: oversampling, undersampling, two-phase training, and thresholding that compensates for prior class probabilities. Our main evaluation metric is area under the receiver operating characteristic curve (ROC AUC) adjusted to multi-class tasks since overall accuracy metric is associated with notable difficulties in the context of imbalanced data. Based on results from our experiments we conclude that (i) the effect of class imbalance on classification performance is detrimental; (ii) the method of addressing class imbalance that emerged as dominant in almost all analyzed scenarios was oversampling; (iii) oversampling should be applied to the level that completely eliminates the imbalance, whereas the optimal undersampling ratio depends on the extent of imbalance; (iv) as opposed to some classical machine learning models, oversampling does not cause overfitting of CNNs; (v) thresholding should be applied to compensate for prior class probabilities when overall number of properly classified cases is of interest.

  • 3 authors
·
Oct 15, 2017

Towards Robust Fidelity for Evaluating Explainability of Graph Neural Networks

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their expansive application in sensitive domains requires a comprehensive understanding of their decision-making processes -- necessitating a framework for GNN explainability. An explanation function for GNNs takes a pre-trained GNN along with a graph as input, to produce a `sufficient statistic' subgraph with respect to the graph label. A main challenge in studying GNN explainability is to provide fidelity measures that evaluate the performance of these explanation functions. This paper studies this foundational challenge, spotlighting the inherent limitations of prevailing fidelity metrics, including Fid_+, Fid_-, and Fid_Delta. Specifically, a formal, information-theoretic definition of explainability is introduced and it is shown that existing metrics often fail to align with this definition across various statistical scenarios. The reason is due to potential distribution shifts when subgraphs are removed in computing these fidelity measures. Subsequently, a robust class of fidelity measures are introduced, and it is shown analytically that they are resilient to distribution shift issues and are applicable in a wide range of scenarios. Extensive empirical analysis on both synthetic and real datasets are provided to illustrate that the proposed metrics are more coherent with gold standard metrics. The source code is available at https://trustai4s-lab.github.io/fidelity.

  • 8 authors
·
Oct 3, 2023

A Survey and Taxonomy of Adversarial Neural Networks for Text-to-Image Synthesis

Text-to-image synthesis refers to computational methods which translate human written textual descriptions, in the form of keywords or sentences, into images with similar semantic meaning to the text. In earlier research, image synthesis relied mainly on word to image correlation analysis combined with supervised methods to find best alignment of the visual content matching to the text. Recent progress in deep learning (DL) has brought a new set of unsupervised deep learning methods, particularly deep generative models which are able to generate realistic visual images using suitably trained neural network models. In this paper, we review the most recent development in the text-to-image synthesis research domain. Our survey first introduces image synthesis and its challenges, and then reviews key concepts such as generative adversarial networks (GANs) and deep convolutional encoder-decoder neural networks (DCNN). After that, we propose a taxonomy to summarize GAN based text-to-image synthesis into four major categories: Semantic Enhancement GANs, Resolution Enhancement GANs, Diversity Enhancement GANS, and Motion Enhancement GANs. We elaborate the main objective of each group, and further review typical GAN architectures in each group. The taxonomy and the review outline the techniques and the evolution of different approaches, and eventually provide a clear roadmap to summarize the list of contemporaneous solutions that utilize GANs and DCNNs to generate enthralling results in categories such as human faces, birds, flowers, room interiors, object reconstruction from edge maps (games) etc. The survey will conclude with a comparison of the proposed solutions, challenges that remain unresolved, and future developments in the text-to-image synthesis domain.

  • 4 authors
·
Oct 21, 2019

On the Continuity of Rotation Representations in Neural Networks

In neural networks, it is often desirable to work with various representations of the same space. For example, 3D rotations can be represented with quaternions or Euler angles. In this paper, we advance a definition of a continuous representation, which can be helpful for training deep neural networks. We relate this to topological concepts such as homeomorphism and embedding. We then investigate what are continuous and discontinuous representations for 2D, 3D, and n-dimensional rotations. We demonstrate that for 3D rotations, all representations are discontinuous in the real Euclidean spaces of four or fewer dimensions. Thus, widely used representations such as quaternions and Euler angles are discontinuous and difficult for neural networks to learn. We show that the 3D rotations have continuous representations in 5D and 6D, which are more suitable for learning. We also present continuous representations for the general case of the n-dimensional rotation group SO(n). While our main focus is on rotations, we also show that our constructions apply to other groups such as the orthogonal group and similarity transforms. We finally present empirical results, which show that our continuous rotation representations outperform discontinuous ones for several practical problems in graphics and vision, including a simple autoencoder sanity test, a rotation estimator for 3D point clouds, and an inverse kinematics solver for 3D human poses.

  • 5 authors
·
Dec 17, 2018

Revisiting Heterophily For Graph Neural Networks

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent work has identified a non-trivial set of datasets where their performance compared to NNs is not satisfactory. Heterophily has been considered the main cause of this empirical observation and numerous works have been put forward to address it. In this paper, we first revisit the widely used homophily metrics and point out that their consideration of only graph-label consistency is a shortcoming. Then, we study heterophily from the perspective of post-aggregation node similarity and define new homophily metrics, which are potentially advantageous compared to existing ones. Based on this investigation, we prove that some harmful cases of heterophily can be effectively addressed by local diversification operation. Then, we propose the Adaptive Channel Mixing (ACM), a framework to adaptively exploit aggregation, diversification and identity channels node-wisely to extract richer localized information for diverse node heterophily situations. ACM is more powerful than the commonly used uni-channel framework for node classification tasks on heterophilic graphs and is easy to be implemented in baseline GNN layers. When evaluated on 10 benchmark node classification tasks, ACM-augmented baselines consistently achieve significant performance gain, exceeding state-of-the-art GNNs on most tasks without incurring significant computational burden.

  • 8 authors
·
Oct 14, 2022

Txt2Img-MHN: Remote Sensing Image Generation from Text Using Modern Hopfield Networks

The synthesis of high-resolution remote sensing images based on text descriptions has great potential in many practical application scenarios. Although deep neural networks have achieved great success in many important remote sensing tasks, generating realistic remote sensing images from text descriptions is still very difficult. To address this challenge, we propose a novel text-to-image modern Hopfield network (Txt2Img-MHN). The main idea of Txt2Img-MHN is to conduct hierarchical prototype learning on both text and image embeddings with modern Hopfield layers. Instead of directly learning concrete but highly diverse text-image joint feature representations for different semantics, Txt2Img-MHN aims to learn the most representative prototypes from text-image embeddings, achieving a coarse-to-fine learning strategy. These learned prototypes can then be utilized to represent more complex semantics in the text-to-image generation task. To better evaluate the realism and semantic consistency of the generated images, we further conduct zero-shot classification on real remote sensing data using the classification model trained on synthesized images. Despite its simplicity, we find that the overall accuracy in the zero-shot classification may serve as a good metric to evaluate the ability to generate an image from text. Extensive experiments on the benchmark remote sensing text-image dataset demonstrate that the proposed Txt2Img-MHN can generate more realistic remote sensing images than existing methods. Code and pre-trained models are available online (https://github.com/YonghaoXu/Txt2Img-MHN).

  • 5 authors
·
Aug 8, 2022

TeRA: Vector-based Random Tensor Network for High-Rank Adaptation of Large Language Models

Parameter-Efficient Fine-Tuning (PEFT) methods, such as Low-Rank Adaptation (LoRA), have significantly reduced the number of trainable parameters needed in fine-tuning large language models (LLMs). Subsequent developments of LoRA-style adapters have diverged into two main directions: (1) enhancing model expressivity with high-rank adapters, and (2) pushing for further parameter reduction, as exemplified by vector-based methods. However, these approaches present a trade-off, as achieving the expressivity of high-rank weight updates typically comes at the cost of sacrificing the extreme parameter efficiency offered by vector-based techniques. To address this issue, we propose a vector-based random \textbf{Te}nsor network for high-\textbf{R}ank \textbf{A}daptation (TeRA), a novel PEFT method that achieves high-rank weight updates while retaining the parameter efficiency of vector-based PEFT adapters. This is achieved by parameterizing the tensorized weight update matrix as a Tucker-like tensor network (TN), in which large randomly initialized factors are frozen and shared across layers, while only small layer-specific scaling vectors, formed by entries in diagonal factor matrices, are trained. This design effectively decouples the rank of the weight update matrix from the number of trainable parameters. Comprehensive experiments demonstrate that TeRA matches or even outperforms high-rank adapters, while requiring a trainable parameter count similar to vector-based methods. Theoretical analysis and ablation studies further validate the effectiveness of our approach.

  • 4 authors
·
Sep 3, 2025

Dynamic and adaptive mesh-based graph neural network framework for simulating displacement and crack fields in phase field models

Fracture is one of the main causes of failure in engineering structures. Phase field methods coupled with adaptive mesh refinement (AMR) techniques have been widely used to model crack propagation due to their ease of implementation and scalability. However, phase field methods can still be computationally demanding making them unfeasible for high-throughput design applications. Machine learning (ML) models such as Graph Neural Networks (GNNs) have shown their ability to emulate complex dynamic problems with speed-ups orders of magnitude faster compared to high-fidelity simulators. In this work, we present a dynamic mesh-based GNN framework for emulating phase field simulations of crack propagation with AMR for different crack configurations. The developed framework - ADAPTive mesh-based graph neural network (ADAPT-GNN) - exploits the benefits of both ML methods and AMR by describing the graph representation at each time-step as the refined mesh itself. Using ADAPT-GNN, we predict the evolution of displacement fields and scalar damage field (or phase field) with high accuracy compared to conventional phase field fracture model. We also compute crack stress fields with high accuracy using the predicted displacements and phase field parameter. Finally, we observe speed up of 15-36x compared to serial execution of the phase field model.

  • 2 authors
·
Aug 30, 2022

Graph Neural Networks Based Analog Circuit Link Prediction

Circuit link prediction, which identifies missing component connections from incomplete netlists, is crucial in analog circuit design automation. However, existing methods face three main challenges: 1) Insufficient use of topological patterns in circuit graphs reduces prediction accuracy; 2) Data scarcity due to the complexity of annotations hinders model generalization; 3) Limited adaptability to various netlist formats restricts model flexibility. We propose Graph Neural Networks Based Analog Circuit Link Prediction (GNN-ACLP), a graph neural networks (GNNs) based method featuring three innovations to tackle these challenges. First, we introduce the SEAL (learning from Subgraphs, Embeddings, and Attributes for Link prediction) framework and achieve port-level accuracy in circuit link prediction. Second, we propose Netlist Babel Fish, a netlist format conversion tool that leverages retrieval-augmented generation (RAG) with a large language model (LLM) to enhance the compatibility of netlist formats. Finally, we build a comprehensive dataset, SpiceNetlist, comprising 775 annotated circuits of 7 different types across 10 component classes. Experiments demonstrate accuracy improvements of 16.08% on SpiceNetlist, 11.38% on Image2Net, and 16.01% on Masala-CHAI compared to the baseline in intra-dataset evaluation, while maintaining accuracy from 92.05% to 99.07% in cross-dataset evaluation, demonstrating robust feature transfer capabilities. However, its linear computational complexity makes processing large-scale netlists challenging and requires future addressing.

  • 9 authors
·
Apr 14, 2025

Meta-ticket: Finding optimal subnetworks for few-shot learning within randomly initialized neural networks

Few-shot learning for neural networks (NNs) is an important problem that aims to train NNs with a few data. The main challenge is how to avoid overfitting since over-parameterized NNs can easily overfit to such small dataset. Previous work (e.g. MAML by Finn et al. 2017) tackles this challenge by meta-learning, which learns how to learn from a few data by using various tasks. On the other hand, one conventional approach to avoid overfitting is restricting hypothesis spaces by endowing sparse NN structures like convolution layers in computer vision. However, although such manually-designed sparse structures are sample-efficient for sufficiently large datasets, they are still insufficient for few-shot learning. Then the following questions naturally arise: (1) Can we find sparse structures effective for few-shot learning by meta-learning? (2) What benefits will it bring in terms of meta-generalization? In this work, we propose a novel meta-learning approach, called Meta-ticket, to find optimal sparse subnetworks for few-shot learning within randomly initialized NNs. We empirically validated that Meta-ticket successfully discover sparse subnetworks that can learn specialized features for each given task. Due to this task-wise adaptation ability, Meta-ticket achieves superior meta-generalization compared to MAML-based methods especially with large NNs. The code is available at: https://github.com/dchiji-ntt/meta-ticket

  • 4 authors
·
May 31, 2022

A Sublinear Algorithm for Approximate Shortest Paths in Large Networks

Computing distances and finding shortest paths in massive real-world networks is a fundamental algorithmic task in network analysis. There are two main approaches to solving this task. On one hand are traversal-based algorithms like bidirectional breadth-first search (BiBFS) with no preprocessing step and slow individual distance inquiries. On the other hand are indexing-based approaches, which maintain a large index. This allows for answering individual inquiries very fast; however, index creation is prohibitively expensive. We seek to bridge these two extremes: quickly answer distance inquiries without the need for costly preprocessing. In this work, we propose a new algorithm and data structure, WormHole, for approximate shortest path computations. WormHole leverages structural properties of social networks to build a sublinearly sized index, drawing upon the explicit core-periphery decomposition of Ben-Eliezer et al. Empirically, the preprocessing time of WormHole improves upon index-based solutions by orders of magnitude, and individual inquiries are consistently much faster than in BiBFS. The acceleration comes at the cost of a minor accuracy trade-off. Nonetheless, our empirical evidence demonstrates that WormHole accurately answers essentially all inquiries within a maximum additive error of 2. We complement these empirical results with provable theoretical guarantees, showing that WormHole requires n^{o(1)} node queries per distance inquiry in random power-law networks. In contrast, any approach without a preprocessing step requires n^{Ω(1)} queries for the same task. WormHole does not require reading the whole graph. Unlike the vast majority of index-based algorithms, it returns paths, not just distances. For faster inquiry times, it can be combined effectively with other index-based solutions, by running them only on the sublinear core.

  • 5 authors
·
Jun 11, 2024

Continual Lifelong Learning with Neural Networks: A Review

Humans and animals have the ability to continually acquire, fine-tune, and transfer knowledge and skills throughout their lifespan. This ability, referred to as lifelong learning, is mediated by a rich set of neurocognitive mechanisms that together contribute to the development and specialization of our sensorimotor skills as well as to long-term memory consolidation and retrieval. Consequently, lifelong learning capabilities are crucial for autonomous agents interacting in the real world and processing continuous streams of information. However, lifelong learning remains a long-standing challenge for machine learning and neural network models since the continual acquisition of incrementally available information from non-stationary data distributions generally leads to catastrophic forgetting or interference. This limitation represents a major drawback for state-of-the-art deep neural network models that typically learn representations from stationary batches of training data, thus without accounting for situations in which information becomes incrementally available over time. In this review, we critically summarize the main challenges linked to lifelong learning for artificial learning systems and compare existing neural network approaches that alleviate, to different extents, catastrophic forgetting. We discuss well-established and emerging research motivated by lifelong learning factors in biological systems such as structural plasticity, memory replay, curriculum and transfer learning, intrinsic motivation, and multisensory integration.

  • 5 authors
·
Feb 21, 2018

Deep Interest Network for Click-Through Rate Prediction

Click-through rate prediction is an essential task in industrial applications, such as online advertising. Recently deep learning based models have been proposed, which follow a similar Embedding\&MLP paradigm. In these methods large scale sparse input features are first mapped into low dimensional embedding vectors, and then transformed into fixed-length vectors in a group-wise manner, finally concatenated together to fed into a multilayer perceptron (MLP) to learn the nonlinear relations among features. In this way, user features are compressed into a fixed-length representation vector, in regardless of what candidate ads are. The use of fixed-length vector will be a bottleneck, which brings difficulty for Embedding\&MLP methods to capture user's diverse interests effectively from rich historical behaviors. In this paper, we propose a novel model: Deep Interest Network (DIN) which tackles this challenge by designing a local activation unit to adaptively learn the representation of user interests from historical behaviors with respect to a certain ad. This representation vector varies over different ads, improving the expressive ability of model greatly. Besides, we develop two techniques: mini-batch aware regularization and data adaptive activation function which can help training industrial deep networks with hundreds of millions of parameters. Experiments on two public datasets as well as an Alibaba real production dataset with over 2 billion samples demonstrate the effectiveness of proposed approaches, which achieve superior performance compared with state-of-the-art methods. DIN now has been successfully deployed in the online display advertising system in Alibaba, serving the main traffic.

  • 10 authors
·
Jun 21, 2017

Ensemble One-dimensional Convolution Neural Networks for Skeleton-based Action Recognition

In this paper, we proposed a effective but extensible residual one-dimensional convolution neural network as base network, based on the this network, we proposed four subnets to explore the features of skeleton sequences from each aspect. Given a skeleton sequences, the spatial information are encoded into the skeleton joints coordinate in a frame and the temporal information are present by multiple frames. Limited by the skeleton sequence representations, two-dimensional convolution neural network cannot be used directly, we chose one-dimensional convolution layer as the basic layer. Each sub network could extract discriminative features from different aspects. Our first subnet is a two-stream network which could explore both temporal and spatial information. The second is a body-parted network, which could gain micro spatial features and macro temporal features. The third one is an attention network, the main contribution of which is to focus the key frames and feature channels which high related with the action classes in a skeleton sequence. One frame-difference network, as the last subnet, mainly processes the joints changes between the consecutive frames. Four subnets ensemble together by late fusion, the key problem of ensemble method is each subnet should have a certain performance and between the subnets, there are diversity existing. Each subnet shares a wellperformance basenet and differences between subnets guaranteed the diversity. Experimental results show that the ensemble network gets a state-of-the-art performance on three widely used datasets.

  • 2 authors
·
Jan 8, 2018

EMDFNet: Efficient Multi-scale and Diverse Feature Network for Traffic Sign Detection

The detection of small objects, particularly traffic signs, is a critical subtask within object detection and autonomous driving. Despite the notable achievements in previous research, two primary challenges persist. Firstly, the main issue is the singleness of feature extraction. Secondly, the detection process fails to effectively integrate with objects of varying sizes or scales. These issues are also prevalent in generic object detection. Motivated by these challenges, in this paper, we propose a novel object detection network named Efficient Multi-scale and Diverse Feature Network (EMDFNet) for traffic sign detection that integrates an Augmented Shortcut Module and an Efficient Hybrid Encoder to address the aforementioned issues simultaneously. Specifically, the Augmented Shortcut Module utilizes multiple branches to integrate various spatial semantic information and channel semantic information, thereby enhancing feature diversity. The Efficient Hybrid Encoder utilizes global feature fusion and local feature interaction based on various features to generate distinctive classification features by integrating feature information in an adaptable manner. Extensive experiments on the Tsinghua-Tencent 100K (TT100K) benchmark and the German Traffic Sign Detection Benchmark (GTSDB) demonstrate that our EMDFNet outperforms other state-of-the-art detectors in performance while retaining the real-time processing capabilities of single-stage models. This substantiates the effectiveness of EMDFNet in detecting small traffic signs.

  • 6 authors
·
Aug 26, 2024

OPIMA: Optical Processing-In-Memory for Convolutional Neural Network Acceleration

Recent advances in machine learning (ML) have spotlighted the pressing need for computing architectures that bridge the gap between memory bandwidth and processing power. The advent of deep neural networks has pushed traditional Von Neumann architectures to their limits due to the high latency and energy consumption costs associated with data movement between the processor and memory for these workloads. One of the solutions to overcome this bottleneck is to perform computation within the main memory through processing-in-memory (PIM), thereby limiting data movement and the costs associated with it. However, DRAM-based PIM struggles to achieve high throughput and energy efficiency due to internal data movement bottlenecks and the need for frequent refresh operations. In this work, we introduce OPIMA, a PIM-based ML accelerator, architected within an optical main memory. OPIMA has been designed to leverage the inherent massive parallelism within main memory while performing high-speed, low-energy optical computation to accelerate ML models based on convolutional neural networks. We present a comprehensive analysis of OPIMA to guide design choices and operational mechanisms. Additionally, we evaluate the performance and energy consumption of OPIMA, comparing it with conventional electronic computing systems and emerging photonic PIM architectures. The experimental results show that OPIMA can achieve 2.98x higher throughput and 137x better energy efficiency than the best-known prior work.

  • 5 authors
·
Jul 11, 2024

Hyperparameter selection for equation learning with biologically-informed neural networks

Biologically-informed neural networks (BINNs) have emerged as a flexible subclass of physics-informed neural networks (PINNs) for learning terms in partial differential equations from data. BINNs are particularly suited for biological systems, where the governing equations are highly nonlinear and only partially known a priori, and where data observations are often sparse, noisy, and incomplete. However, applying BINNs effectively in practice depends critically on hyperparameter selection, which remains a central challenge in equation-learning frameworks. Hyperparameters are often chosen heuristically and only cursorily documented, which limits the reproducibility of results and the transferability of methods. We present a diagnostic workflow for hyperparameter selection that can be used when the ground-truth equations are not known. The workflow is guided by three main questions: (1) Are the benefits of greater network capacity worth the cost? (2) Do more training epochs keep reducing the validation loss? (3) Do the learned terms stop changing as network capacity and training increase? We apply our workflow to synthetic systems of varying complexity with known ground truth, spanning diffusion and growth right-hand side terms and data ranging from 1D+t to 2D+t. We demonstrate that the validation loss generally follows the true error in the learned terms and distil practical rules of thumb for selecting hyperparameters in the BINN architecture. By providing a structured workflow, practical guidelines, and suggested starting values for hyperparameter selection, this work lowers the barrier to BINN-based equation learning.

  • 4 authors
·
Oct 1

Robust Mixture-of-Expert Training for Convolutional Neural Networks

Sparsely-gated Mixture of Expert (MoE), an emerging deep model architecture, has demonstrated a great promise to enable high-accuracy and ultra-efficient model inference. Despite the growing popularity of MoE, little work investigated its potential to advance convolutional neural networks (CNNs), especially in the plane of adversarial robustness. Since the lack of robustness has become one of the main hurdles for CNNs, in this paper we ask: How to adversarially robustify a CNN-based MoE model? Can we robustly train it like an ordinary CNN model? Our pilot study shows that the conventional adversarial training (AT) mechanism (developed for vanilla CNNs) no longer remains effective to robustify an MoE-CNN. To better understand this phenomenon, we dissect the robustness of an MoE-CNN into two dimensions: Robustness of routers (i.e., gating functions to select data-specific experts) and robustness of experts (i.e., the router-guided pathways defined by the subnetworks of the backbone CNN). Our analyses show that routers and experts are hard to adapt to each other in the vanilla AT. Thus, we propose a new router-expert alternating Adversarial training framework for MoE, termed AdvMoE. The effectiveness of our proposal is justified across 4 commonly-used CNN model architectures over 4 benchmark datasets. We find that AdvMoE achieves 1% ~ 4% adversarial robustness improvement over the original dense CNN, and enjoys the efficiency merit of sparsity-gated MoE, leading to more than 50% inference cost reduction. Codes are available at https://github.com/OPTML-Group/Robust-MoE-CNN.

  • 9 authors
·
Aug 19, 2023

Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations

SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks in which CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L^3) CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree. The resulting layer acts as a plug-and-play replacement for tensor products in existing networks, and the computational complexity of tensor products is reduced from O(L^6) to O(L^4). We evaluate TDNs on PubChemQCR, a newly curated molecular relaxation dataset containing 105 million DFT-calculated snapshots. We also use existing datasets, including OC20, and OC22. Results show that TDNs achieve competitive performance with dramatic speedup in computations. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS/tree/main/OpenMol/TDN{https://github.com/divelab/AIRS/}).

  • 9 authors
·
Jul 1, 2025