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Determining the different conformational states of a protein and the transition paths between them is key to fully understanding the relationship between biomolecular structure and function. This can be accomplished by sampling protein…

Biological Physics · Physics 2021-03-24 Venkata K. Ramaswamy , Chris G. Willcocks , Matteo T. Degiacomi

The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…

Materials Science · Physics 2021-10-28 R. E. Ryltsev , N. M. Chtchelkatchev

Collision detection is essential to virtually all robotics applications. However, traditional geometric collision detection methods generally require pre-existing workspace geometry representations; thus, they are unable to infer the…

Robotics · Computer Science 2023-09-15 Gabriel Guo , Judah Goldfeder , Aniv Ray , Tony Dear , Hod Lipson

We propose a novel efficient architecture for learning long-term evolution in complex multi-scale physical systems which is based on the idea of separation of scales. Structures of various scales that dynamically emerge in the system…

Artificial Intelligence · Computer Science 2025-05-27 Alexander Khrabry , Edward Startsev , Andrew Powis , Igor Kaganovich

Land Cover (LC) mapping using satellite imagery is critical for environmental monitoring and management. Deep Learning (DL), particularly Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs), have revolutionized this field by…

Computer Vision and Pattern Recognition · Computer Science 2025-03-11 Luigi Russo , Antonietta Sorriso , Silvia Liberata Ullo , Paolo Gamba

Spatial processes with nonstationary and anisotropic covariance structure are often used when modelling, analysing and predicting complex environmental phenomena. Such processes may often be expressed as ones that have stationary and…

Methodology · Statistics 2020-04-06 Andrew Zammit-Mangion , Tin Lok James Ng , Quan Vu , Maurizio Filippone

Predicting the dynamics of complex systems is crucial for various scientific and engineering applications. The accuracy of predictions depends on the model's ability to capture the intrinsic dynamics. While existing methods capture key…

Computational Engineering, Finance, and Science · Computer Science 2025-06-10 Ruikun Li , Jingwen Cheng , Huandong Wang , Qingmin Liao , Yong Li

We present convolutional neural network (CNN) based approaches for unsupervised multimodal subspace clustering. The proposed framework consists of three main stages - multimodal encoder, self-expressive layer, and multimodal decoder. The…

Machine Learning · Computer Science 2025-10-13 Mahdi Abavisani , Vishal M. Patel

A wide variety of real random composites can be studied by means of prototypes of multiphase microstructures with a controllable spatial inhomogeneity. To create them, we propose a versatile model of randomly overlapping super-spheres of a…

Materials Science · Physics 2017-09-26 D. Frączek , R. Piasecki , W. Olchawa , R. Wiśniowski

I propose a novel framework that integrates stochastic differential equations (SDEs) with deep generative models to improve uncertainty quantification in machine learning applications involving structured and temporal data. This approach,…

Machine Learning · Statistics 2026-01-09 James Rice

Continual learning seeks to maintain stable adaptation under non-stationary environments, yet this problem becomes particularly challenging in object detection, where most existing methods implicitly assume relatively balanced visual…

Computer Vision and Pattern Recognition · Computer Science 2026-03-30 Rangya Zhang , Jiaping Xiao , Lu Bai , Yuhang Zhang , Mir Feroskhan

Diffusion magnetic resonance imaging (dMRI) is an important tool in characterizing tissue microstructure based on biophysical models, which are complex and highly non-linear. Resolving microstructures with optimization techniques is prone…

Signal Processing · Electrical Eng. & Systems 2022-05-16 Tianshu Zheng , Cong Sun , Weihao Zheng , Wen Shi , Haotian Li , Yi Sun , Yi Zhang , Guangbin Wang , Chuyang Ye , Dan Wu

By redefining the conventional notions of layers, we present an alternative view on finitely wide, fully trainable deep neural networks as stacked linear models in feature spaces, leading to a kernel machine interpretation. Based on this…

Machine Learning · Statistics 2020-12-02 Shiyu Duan , Shujian Yu , Jose Principe

Continuous-time Bayesian Networks (CTBNs) represent a compact yet powerful framework for understanding multivariate time-series data. Given complete data, parameters and structure can be estimated efficiently in closed-form. However, if…

Machine Learning · Statistics 2019-11-04 Dominik Linzner , Michael Schmidt , Heinz Koeppl

Understanding the training dynamics of deep learning models is perhaps a necessary step toward demystifying the effectiveness of these models. In particular, how do data from different classes gradually become separable in their feature…

Machine Learning · Computer Science 2021-10-13 Jiayao Zhang , Hua Wang , Weijie J. Su

Predicting a complete spatially correlated field from sparse observations is a fundamental challenge in spatial statistics and environmental modelling. Classical interpolation methods such as Kriging rely on Gaussian process assumptions and…

Machine Learning · Statistics 2026-05-29 Daniel Tinoco , Raquel Menezes , Carlos Baquero , Alexandra Silva

In biological research, fluorescence staining is a key technique to reveal the locations and morphology of subcellular structures. However, it is slow, expensive, and harmful to cells. In this paper, we model it as a deep learning task…

Computer Vision and Pattern Recognition · Computer Science 2023-03-28 Donghao Zhou , Chunbin Gu , Junde Xu , Furui Liu , Qiong Wang , Guangyong Chen , Pheng-Ann Heng

In this work we present a hybrid physics-based and data-driven learning approach to construct surrogate models for concurrent multiscale simulations of complex material behavior. We start from robust but inflexible physics-based…

Numerical Analysis · Mathematics 2023-02-01 I. B. C. M. Rocha , P. Kerfriden , F. P. van der Meer

Statistical shape modeling (SSM) directly from 3D medical images is an underutilized tool for detecting pathology, diagnosing disease, and conducting population-level morphology analysis. Deep learning frameworks have increased the…

Computer Vision and Pattern Recognition · Computer Science 2022-05-17 Jadie Adams , Shireen Elhabian

Many important multi-component crystalline solids undergo mechanochemical spinodal decomposition: a phase transformation in which the compositional redistribution is coupled with structural changes of the crystal, resulting in dynamically…

Computational Engineering, Finance, and Science · Computer Science 2023-07-19 Xiaoxuan Zhang , Krishna Garikipati