Pediatric chest X-rays (CXRs) are crucial for diagnosing respiratory diseases in children. However, most deep learning models perform poorly on pediatric data due to domain gaps, as they are primarily trained on adult...
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Drug repositioning is a vital area of biomedicine, where confirming interactions between drugs and specific targets is essential for establishing the efficacy of pharmaceutical agents. Traditional in vitro screening m...
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3D molecular representation learning has gained tremendous interest and achieved promising performance in various downstream tasks. A series of recent approaches follow a prevalent framework: an encoder-only model cou...
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3D molecular representation learning has gained tremendous interest and achieved promising performance in various downstream tasks. A series of recent approaches follow a prevalent framework: an encoder-only model coupled with a coordinate denoising objective. However, through a series of analytical experiments, we prove that the encoder-only model with coordinate denoising objective exhibits inconsistency between pre-training and downstream objectives, as well as issues with disrupted atomic identifiers. To address these two issues, we propose MOL-AE for molecular representation learning, an auto-encoder model using positional encoding as atomic identifiers. We also propose a new training objective named 3D Cloze Test to make the model learn better atom spatial relationships from real molecular substructures. Empirical results demonstrate that MOL-AE achieves a large margin performance gain compared to the current state-of-the-art 3D molecular modeling approach. The source codes of MOL-AE are publicly available at https://***/yjwtheonly/MolAE. Copyright 2024 by the author(s)
作者:
Zhang, MinghuiLiu, JuhuaSun Yat-sen University
Guangdong Provincial Key Laboratory of Optoelectronic Information Processing Chips and Systems the School of Electronics and Information Technology Guangzhou510006 China
A compact magnetic-electric circularly polarized (MECP) element is proposed and employed in the design of a pattern reconfigurable antenna that provides full coverage in the azimuth plane and wide coverage in the elev...
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In order to improve the energy efficiency of environmental monitoring for energy harvesting wireless sensor networks (EH-WSNs) in remote areas and achieve energy-neutral operation, an adaptive monitoring and energy ma...
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In the field of deep learning-based medical image segmentation, convolutional neural networks (CNNs) extract image features by combining linear convolutional layers with nonlinear activation functions. However, excess...
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We realized a chalcogenide glass (ChG) photonic crystal supporting bound states in the continuum (BIC) with a Q-factor of ca. 105. With large photosensitivity of ChG, a non-volatile and high precision resonant-wavelen...
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A wideband millimeter-wave dielectric resonator (DR) antenna (DRA) is proposed for 5G applications. It consists of a rectangular DR with surrounding metallized holes. The simulated results show that the antenna can ac...
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Non-autoregressive neural machine translation is gradually becoming a research hotspot due to its advantages of fast decoding. However, the increase of decoding speed is often accompanied by the loss of model performa...
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Neuroscience research reveals that different emotions are associated with different functional connectivity structures of brain regions. However, many existing EEG-based emotion recognition methods use these connectiv...
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