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Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Machine Learning · Computer Science 2021-11-04 Jonas Busk , Peter Bjørn Jørgensen , Arghya Bhowmik , Mikkel N. Schmidt , Ole Winther , Tejs Vegge

In this paper, we propose multi-stage and deformable deep convolutional neural networks for object detection. This new deep learning object detection diagram has innovations in multiple aspects. In the proposed new deep architecture, a new…

Computer Vision and Pattern Recognition · Computer Science 2014-09-12 Wanli Ouyang , Ping Luo , Xingyu Zeng , Shi Qiu , Yonglong Tian , Hongsheng Li , Shuo Yang , Zhe Wang , Yuanjun Xiong , Chen Qian , Zhenyao Zhu , Ruohui Wang , Chen-Change Loy , Xiaogang Wang , Xiaoou Tang

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

Chemical Physics · Physics 2025-09-24 Jinming Fan , Chao Qian , Shaodong Zhou

Motivation: Tumor classification using Imaging Mass Spectrometry (IMS) data has a high potential for future applications in pathology. Due to the complexity and size of the data, automated feature extraction and classification steps are…

Machine Learning · Statistics 2018-06-28 Jens Behrmann , Christian Etmann , Tobias Boskamp , Rita Casadonte , Jörg Kriegsmann , Peter Maass

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

Computational Physics · Physics 2019-05-13 Liang Li , Mindren Lu , Maria K. Y. Chan

The use of deep learning is facilitating a wide range of data processing tasks in many areas. The analysis of fusion data is no exception, since there is a need to process large amounts of data collected from the diagnostic systems attached…

Plasma Physics · Physics 2019-10-30 Diogo R. Ferreira , Pedro J. Carvalho , Horácio Fernandes

Automated brain lesions detection is an important and very challenging clinical diagnostic task because the lesions have different sizes, shapes, contrasts, and locations. Deep Learning recently has shown promising progress in many…

Computer Vision and Pattern Recognition · Computer Science 2018-01-08 Mina Rezaei , Haojin Yang , Christoph Meinel

Deep convolutional neural networks (DCNN) have enjoyed great successes in many signal processing applications because they can learn complex, non-linear causal relationships from input to output. In this light, DCNNs are well suited for the…

Image and Video Processing · Electrical Eng. & Systems 2018-10-31 Xi Zhang , Xiaolin Wu

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs,…

Machine Learning · Statistics 2017-11-07 Balaji Lakshminarayanan , Alexander Pritzel , Charles Blundell

We present a novel approach for training deep neural networks in a Bayesian way. Classical, i.e. non-Bayesian, deep learning has two major drawbacks both originating from the fact that network parameters are considered to be deterministic.…

Machine Learning · Statistics 2019-03-11 Konstantin Posch , Jan Steinbrener , Jürgen Pilz

Separating and labeling each instance of a nucleus (instance-aware segmentation) is the key challenge in segmenting single cell nuclei on fluorescence microscopy images. Deep Neural Networks can learn the implicit transformation of a…

Computer Vision and Pattern Recognition · Computer Science 2021-08-11 Florian Kromp , Lukas Fischer , Eva Bozsaky , Inge Ambros , Wolfgang Doerr , Sabine Taschner-Mandl , Peter Ambros , Allan Hanbury

Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…

Chemical Physics · Physics 2025-02-19 Rhyan Barrett , Christoph Ortner , Julia Westermayr

Solving physics problems for which we know the equations, boundary conditions and symmetries can be done by deep learning. The constraints can be either imposed as terms in a loss function or used to formulate a neural ansatz. In the…

Classical Physics · Physics 2021-05-21 Zhe Wang , Claude Guet

Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…

Data Analysis, Statistics and Probability · Physics 2022-03-01 Pengcheng Ai , Zhi Deng , Yi Wang , Chendi Shen

Cutting edge deep learning techniques allow for image segmentation with great speed and accuracy. However, application to problems in materials science is often difficult since these complex models may have difficultly learning physical…

Image and Video Processing · Electrical Eng. & Systems 2019-12-13 James P. Horwath , Dmitri N. Zakharov , Remi Megret , Eric A. Stach

In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…

Materials Science · Physics 2021-05-25 Brendan P. Croom , Michael Berkson , Robert K. Mueller , Michael Presley , Steven Storck

Modeling and simulating a power distribution network (PDN) for printed circuit boards (PCBs) with irregular board shapes and multi-layer stackup is computationally inefficient using full-wave simulations. This paper presents a new concept…

Machine Learning · Computer Science 2021-06-22 Ling Zhang , Jack Juang , Zurab Kiguradze , Bo Pu , Shuai Jin , Songping Wu , Zhiping Yang , Chulsoon Hwang

The prediction of the electric field (E-field) plays a crucial role in monitoring radiofrequency electromagnetic field (RF-EMF) exposure induced by cellular networks. In this paper, a deep learning framework is proposed to predict E-field…

Signal Processing · Electrical Eng. & Systems 2025-03-06 Yarui Zhang , Shanshan Wang , Joe Wiart

This article presents the design, experiments and results of our solution submitted to the 2018 ISIC challenge: Skin Lesion Analysis Towards Melanoma Detection. We design a pipeline using state-of-the-art Convolutional Neural Network (CNN)…

Computer Vision and Pattern Recognition · Computer Science 2018-07-24 Katherine M. Li , Evelyn C. Li