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| http://dx.doi.org/10.1093/plcell/koab017 | DOI Listing |
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The design space of E(3)-equivariant atom-centred interatomic potentials.
Nat Mach Intell
January 2025
Engineering Laboratory, University of Cambridge, Cambridge, UK.
Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time.
View Article and Find Full Text PDFA multiscale molecular structural neural network for molecular property prediction.
Mol Divers
January 2025
Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, 710119, People's Republic of China.
Molecular Property Prediction (MPP) is a fundamental task in important research fields such as chemistry, materials, biology, and medicine, where traditional computational chemistry methods based on quantum mechanics often consume substantial time and computing power. In recent years, machine learning has been increasingly used in computational chemistry, in which graph neural networks have shown good performance in molecular property prediction tasks, but they have some limitations in terms of generalizability, interpretability, and certainty. In order to address the above challenges, a Multiscale Molecular Structural Neural Network (MMSNet) is proposed in this paper, which obtains rich multiscale molecular representations through the information fusion between bonded and non-bonded "message passing" structures at the atomic scale and spatial feature information "encoder-decoder" structures at the molecular scale; a multi-level attention mechanism is introduced on the basis of theoretical analysis of molecular mechanics in order to enhance the model's interpretability; the prediction results of MMSNet are used as label values and clustered in the molecular library by the K-NN (K-Nearest Neighbors) algorithm to reverse match the spatial structure of the molecules, and the certainty of the model is quantified by comparing virtual screening results across different K-values.
View Article and Find Full Text PDFAn Explainable CNN and Vision Transformer-Based Approach for Real-Time Food Recognition.
Nutrients
January 2025
Department of Computer Engineering, Inje University, Gimhae 50834, Republic of Korea.
Background: Food image recognition, a crucial step in computational gastronomy, has diverse applications across nutritional platforms. Convolutional neural networks (CNNs) are widely used for this task due to their ability to capture hierarchical features. However, they struggle with long-range dependencies and global feature extraction, which are vital in distinguishing visually similar foods or images where the context of the whole dish is crucial, thus necessitating transformer architecture.
View Article and Find Full Text PDFTiny Machine Learning Implementation for Guided Wave-Based Damage Localization.
Sensors (Basel)
January 2025
Department of Mechanical Engineering, University of Siegen, Paul-Bonatz-Straße 9-11, 57076 Siegen, Germany.
This work leverages ultrasonic guided waves (UGWs) to detect and localize damage in structures using lightweight Artificial Intelligence (AI) models. It investigates the use of machine learning (ML) to train the effects of the damage on UGWs to the model. To reduce the number of trainable parameters, a physical signal processing approach is applied to the raw data before passing the data to the model.
View Article and Find Full Text PDFParallelized SLAM: Enhancing Mapping and Localization Through Concurrent Processing.
Sensors (Basel)
January 2025
Departamento de Informática y Análisis Numérico, Edificio Einstein, Campus de Rabanales, Universidad de Córdoba, 14071 Córdoba, Spain.
Simultaneous Localization and Mapping (SLAM) systems face high computational demands, hindering their real-time implementation on low-end computers. An approach to addressing this challenge involves offline processing, i.e.
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