Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to computing ground-state 3D molecular geometries from 2D graphs is lacking. Here, we propose a novel deep learning framework to predict 3D geometries from molecular graphs. To this end, we develop an equilibrium message passing neural network (EMPNN) to better capture ground-state geometries from molecular graphs. To provide a testbed for 3D molecular geometry analysis, we develop a benchmark that includes a large-scale molecular geometry dataset, data splits, and evaluation protocols. Experimental results show that EMPNN can efficiently predict more accurate ground-state 3D geometries than RDKit and other deep learning methods. Results also show that the proposed framework outperforms self-supervised learning methods on property prediction tasks.
Reproducing kernel Hilbert $C^*$-module (RKHM) is a generalization of reproducing kernel Hilbert space (RKHS) by means of $C^*$-algebra, and the Perron-Frobenius operator is a linear operator related to the composition of functions. Combining these two concepts, we present deep RKHM, a deep learning framework for kernel methods. We derive a new Rademacher generalization bound in this setting and provide a theoretical interpretation of benign overfitting by means of Perron-Frobenius operators. By virtue of $C^*$-algebra, the dependency of the bound on output dimension is milder than existing bounds. We show that $C^*$-algebra is a suitable tool for deep learning with kernels, enabling us to take advantage of the product structure of operators and to provide a clear connection with convolutional neural networks. Our theoretical analysis provides a new lens through which one can design and analyze deep kernel methods.
Ultra-wideband (UWB)-based techniques, while becoming mainstream approaches for high-accurate positioning, tend to be challenged by ranging bias in harsh environments. The emerging learning-based methods for error mitigation have shown great performance improvement via exploiting high semantic features from raw data. However, these methods rely heavily on fully labeled data, leading to a high cost for data acquisition. We present a learning framework based on weak supervision for UWB ranging error mitigation. Specifically, we propose a deep learning method based on the generalized expectation-maximization (GEM) algorithm for robust UWB ranging error mitigation under weak supervision. Such method integrate probabilistic modeling into the deep learning scheme, and adopt weakly supervised labels as prior information. Extensive experiments in various supervision scenarios illustrate the superiority of the proposed method.
This letter proposes a novel deep neural network (DNN) assisted cooperative reconfigurable intelligent surface (RIS) scheme and a DNN-based symbol detection model for intervehicular communication over cascaded Nakagami-m fading channels. In the considered realistic channel model, the channel links between moving nodes are modeled as cascaded Nakagami-m channels, and the links involving any stationary node are modeled as Nakagami-m fading channels, where all nodes between source and destination are realized with RIS-based relays. The performances of the proposed models are evaluated and compared with the conventional methods in terms of bit error rates (BER). It is exhibited that the DNN-based systems show near-identical performance with low system complexity.
Lexical Simplification (LS) is the task of replacing complex for simpler words in a sentence whilst preserving the sentence's original meaning. LS is the lexical component of Text Simplification (TS) with the aim of making texts more accessible to various target populations. A past survey (Paetzold and Specia, 2017) has provided a detailed overview of LS. Since this survey, however, the AI/NLP community has been taken by storm by recent advances in deep learning, particularly with the introduction of large language models (LLM) and prompt learning. The high performance of these models sparked renewed interest in LS. To reflect these recent advances, we present a comprehensive survey of papers published between 2017 and 2023 on LS and its sub-tasks with a special focus on deep learning. We also present benchmark datasets for the future development of LS systems.
Flow field segmentation and classification help researchers to understand vortex structure and thus turbulent flow. Existing deep learning methods mainly based on global information and focused on 2D circumstance. Based on flow field theory, we propose novel flow field segmentation and classification deep learning methods in three-dimensional space. We construct segmentation criterion based on local velocity information and classification criterion based on the relationship between local vorticity and vortex wake, to identify vortex structure in 3D flow field, and further classify the type of vortex wakes accurately and rapidly. Simulation experiment results showed that, compared with existing methods, our segmentation method can identify the vortex area more accurately, while the time consumption is reduced more than 50%; our classification method can reduce the time consumption by more than 90% while maintaining the same classification accuracy level.
The entire Image Signal Processor (ISP) of a camera relies on several processes to transform the data from the Color Filter Array (CFA) sensor, such as demosaicing, denoising, and enhancement. These processes can be executed either by some hardware or via software. In recent years, Deep Learning has emerged as one solution for some of them or even to replace the entire ISP using a single neural network for the task. In this work, we investigated several recent pieces of research in this area and provide deeper analysis and comparison among them, including results and possible points of improvement for future researchers.
Even though neural networks have been long deployed in applications involving tabular data, still existing neural architectures are not explainable by design. In this paper, we propose a new class of interpretable neural networks for tabular data that are both deep and linear at the same time (i.e. mesomorphic). We optimize deep hypernetworks to generate explainable linear models on a per-instance basis. As a result, our models retain the accuracy of black-box deep networks while offering free-lunch explainability for tabular data by design. Through extensive experiments, we demonstrate that our explainable deep networks have comparable performance to state-of-the-art classifiers on tabular data and outperform current existing methods that are explainable by design.
This report presents a comprehensive study on deep learning models for brand logo classification in real-world scenarios. The dataset contains 3,717 labeled images of logos from ten prominent brands. Two types of models, Convolutional Neural Networks (CNN) and Vision Transformer (ViT), were evaluated for their performance. The ViT model, DaViT small, achieved the highest accuracy of 99.60%, while the DenseNet29 achieved the fastest inference speed of 366.62 FPS. The findings suggest that the DaViT model is a suitable choice for offline applications due to its superior accuracy. This study demonstrates the practical application of deep learning in brand logo classification tasks.
Brain tumors present a grave risk to human life, demanding precise and timely diagnosis for effective treatment. Inaccurate identification of brain tumors can significantly diminish life expectancy, underscoring the critical need for precise diagnostic methods. Manual identification of brain tumors within vast Magnetic Resonance Imaging (MRI) image datasets is arduous and time-consuming. Thus, the development of a reliable deep learning (DL) model is essential to enhance diagnostic accuracy and ultimately save lives. This study introduces an innovative optimization-based deep ensemble approach employing transfer learning (TL) to efficiently classify brain tumors. Our methodology includes meticulous preprocessing, reconstruction of TL architectures, fine-tuning, and ensemble DL models utilizing weighted optimization techniques such as Genetic Algorithm-based Weight Optimization (GAWO) and Grid Search-based Weight Optimization (GSWO). Experimentation is conducted on the Figshare Contrast-Enhanced MRI (CE-MRI) brain tumor dataset, comprising 3064 images. Our approach achieves notable accuracy scores, with Xception, ResNet50V2, ResNet152V2, InceptionResNetV2, GAWO, and GSWO attaining 99.42%, 98.37%, 98.22%, 98.26%, 99.71%, and 99.76% accuracy, respectively. Notably, GSWO demonstrates superior accuracy, averaging 99.76\% accuracy across five folds on the Figshare CE-MRI brain tumor dataset. The comparative analysis highlights the significant performance enhancement of our proposed model over existing counterparts. In conclusion, our optimized deep ensemble model exhibits exceptional accuracy in swiftly classifying brain tumors. Furthermore, it has the potential to assist neurologists and clinicians in making accurate and immediate diagnostic decisions.
Malware detection models based on deep learning have been widely used, but recent research shows that deep learning models are vulnerable to adversarial attacks. Adversarial attacks are to deceive the deep learning model by generating adversarial samples. When adversarial attacks are performed on the malware detection model, the attacker will generate adversarial malware with the same malicious functions as the malware, and make the detection model classify it as benign software. Studying adversarial malware generation can help model designers improve the robustness of malware detection models. At present, in the work on adversarial malware generation for byte-to-image malware detection models, there are mainly problems such as large amount of injection perturbation and low generation efficiency. Therefore, this paper proposes FGAM (Fast Generate Adversarial Malware), a method for fast generating adversarial malware, which iterates perturbed bytes according to the gradient sign to enhance adversarial capability of the perturbed bytes until the adversarial malware is successfully generated. It is experimentally verified that the success rate of the adversarial malware deception model generated by FGAM is increased by about 84\% compared with existing methods.
Selecting the most suitable activation function is a critical factor in the effectiveness of deep learning models, as it influences their learning capacity, stability, and computational efficiency. In recent years, the Gaussian Error Linear Unit (GELU) activation function has emerged as a dominant method, surpassing traditional functions such as the Rectified Linear Unit (ReLU) in various applications. This study presents a rigorous mathematical investigation of the GELU activation function, exploring its differentiability, boundedness, stationarity, and smoothness properties in detail. Additionally, we conduct an extensive experimental comparison of the GELU function against a broad range of alternative activation functions, utilizing a residual convolutional network trained on the CIFAR-10, CIFAR-100, and STL-10 datasets as the empirical testbed. Our results demonstrate the superior performance of GELU compared to other activation functions, establishing its suitability for a wide range of deep learning applications. This comprehensive study contributes to a more profound understanding of the underlying mathematical properties of GELU and provides valuable insights for practitioners aiming to select activation functions that optimally align with their specific objectives and constraints in deep learning.
Performance modelling of a deep learning application is essential to improve and quantify the efficiency of the model framework. However, existing performance models are mostly case-specific, with limited capability for the new deep learning frameworks/applications. In this paper, we propose a generic performance model of an application in a distributed environment with a generic expression of the application execution time that considers the influence of both intrinsic factors/operations (e.g. algorithmic parameters/internal operations) and extrinsic scaling factors (e.g. the number of processors, data chunks and batch size). We formulate it as a global optimization problem and solve it using regularization on a cost function and differential evolution algorithm to find the best-fit values of the constants in the generic expression to match the experimentally determined computation time. We have evaluated the proposed model on three deep learning frameworks (i.e., TensorFlow, MXnet, and Pytorch). The experimental results show that the proposed model can provide accurate performance predictions and interpretability. In addition, the proposed work can be applied to any distributed deep neural network without instrumenting the code and provides insight into the factors affecting performance and scalability.
Recent advancements in deep learning have brought significant improvements to plant disease recognition. However, achieving satisfactory performance often requires high-quality training datasets, which are challenging and expensive to collect. Consequently, the practical application of current deep learning-based methods in real-world scenarios is hindered by the scarcity of high-quality datasets. In this paper, we argue that embracing poor datasets is viable and aim to explicitly define the challenges associated with using these datasets. To delve into this topic, we analyze the characteristics of high-quality datasets, namely large-scale images and desired annotation, and contrast them with the \emph{limited} and \emph{imperfect} nature of poor datasets. Challenges arise when the training datasets deviate from these characteristics. To provide a comprehensive understanding, we propose a novel and informative taxonomy that categorizes these challenges. Furthermore, we offer a brief overview of existing studies and approaches that address these challenges. We believe that our paper sheds light on the importance of embracing poor datasets, enhances the understanding of the associated challenges, and contributes to the ambitious objective of deploying deep learning in real-world applications. To facilitate the progress, we finally describe several outstanding questions and point out potential future directions. Although our primary focus is on plant disease recognition, we emphasize that the principles of embracing and analyzing poor datasets are applicable to a wider range of domains, including agriculture.
Convolutional neural networks (CNNs) have recently emerged as promising models of the ventral visual stream, despite their lack of biological specificity. While current state-of-the-art models of the primary visual cortex (V1) have surfaced from training with adversarial examples and extensively augmented data, these models are still unable to explain key neural properties observed in V1 that arise from biological circuitry. To address this gap, we systematically incorporated neuroscience-derived architectural components into CNNs to identify a set of mechanisms and architectures that comprehensively explain neural activity in V1. We show drastic improvements in model-V1 alignment driven by the integration of architectural components that simulate center-surround antagonism, local receptive fields, tuned normalization, and cortical magnification. Upon enhancing task-driven CNNs with a collection of these specialized components, we uncover models with latent representations that yield state-of-the-art explanation of V1 neural activity and tuning properties. Our results highlight an important advancement in the field of NeuroAI, as we systematically establish a set of architectural components that contribute to unprecedented explanation of V1. The neuroscience insights that could be gleaned from increasingly accurate in-silico models of the brain have the potential to greatly advance the fields of both neuroscience and artificial intelligence.
Dynamic control flow is an important technique often used to design expressive and efficient deep learning computations for applications such as text parsing, machine translation, exiting early out of deep models and so on. The control flow divergence resulting from dynamic control flow makes batching, an important optimization enabling high throughput and hardware utilization, difficult to perform manually. In this paper, we present ACRoBat, a framework that enables efficient automatic batching for dynamic deep learning computations by performing hybrid static+dynamic compiler optimizations and end-to-end tensor code generation. ACRoBat performs up to 8.5X better than DyNet, a state-of-the-art framework for automatic batching, on an Nvidia GeForce GPU.
In MRI, images of the same contrast (e.g., T$_1$) from the same subject can exhibit noticeable differences when acquired using different hardware, sequences, or scan parameters. These differences in images create a domain gap that needs to be bridged by a step called image harmonization, to process the images successfully using conventional or deep learning-based image analysis (e.g., segmentation). Several methods, including deep learning-based approaches, have been proposed to achieve image harmonization. However, they often require datasets from multiple domains for deep learning training and may still be unsuccessful when applied to images from unseen domains. To address this limitation, we propose a novel concept called `Blind Harmonization', which utilizes only target domain data for training but still has the capability to harmonize images from unseen domains. For the implementation of blind harmonization, we developed BlindHarmony using an unconditional flow model trained on target domain data. The harmonized image is optimized to have a correlation with the input source domain image while ensuring that the latent vector of the flow model is close to the center of the Gaussian distribution. BlindHarmony was evaluated on both simulated and real datasets and compared to conventional methods. BlindHarmony demonstrated noticeable performance on both datasets, highlighting its potential for future use in clinical settings. The source code is available at: https://github.com/SNU-LIST/BlindHarmony
We develop a methodology that utilizes deep learning to simultaneously solve and estimate canonical continuous-time general equilibrium models in financial economics. We illustrate our method in two examples: (1) industrial dynamics of firms and (2) macroeconomic models with financial frictions. Through these applications, we illustrate the advantages of our method: generality, simultaneous solution and estimation, leveraging the state-of-art machine-learning techniques, and handling large state space. The method is versatile and can be applied to a vast variety of problems.
Application security is an essential part of developing modern software, as lots of attacks depend on vulnerabilities in software. The number of attacks is increasing globally due to technological advancements. Companies must include security in every stage of developing, testing, and deploying their software in order to prevent data breaches. There are several methods to detect software vulnerability Non-AI-based such as Static Application Security Testing (SAST) and Dynamic Application Security Testing (DAST). However, these approaches have substantial false-positive and false-negative rates. On the other side, researchers have been interested in developing an AI-based vulnerability detection system employing deep learning models like BERT, BLSTM, etc. In this paper, we proposed a two-stage solution, two deep learning models were proposed for vulnerability detection in C/C++ source codes, the first stage is CNN which detects if the source code contains any vulnerability (binary classification model) and the second stage is CNN-LTSM that classifies this vulnerability into a class of 50 different types of vulnerabilities (multiclass classification model). Experiments were done on SySeVR dataset. Results show an accuracy of 99% for the first and 98% for the second stage.
Attention-based models have been a key element of many recent breakthroughs in deep learning. Two key components of Attention are the structure of its input (which consists of keys, values and queries) and the computations by which these three are combined. In this paper we explore the space of models that share said input structure but are not restricted to the computations of Attention. We refer to this space as Keys-Values-Queries (KVQ) Space. Our goal is to determine whether there are any other stackable models in KVQ Space that Attention cannot efficiently approximate, which we can implement with our current deep learning toolbox and that solve problems that are interesting to the community. Maybe surprisingly, the solution to the standard least squares problem satisfies these properties. A neural network module that is able to compute this solution not only enriches the set of computations that a neural network can represent but is also provably a strict generalisation of Linear Attention. Even more surprisingly the computational complexity of this module is exactly the same as that of Attention, making it a suitable drop in replacement. With this novel connection between classical machine learning (least squares) and modern deep learning (Attention) established we justify a variation of our model which generalises regular Attention in the same way. Both new modules are put to the test an a wide spectrum of tasks ranging from few-shot learning to policy distillation that confirm their real-worlds applicability.