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Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder
The experimental results demonstrate that, compared to the traditional chemical bond structure representations, the rotation and translation invariant structure representations proposed in this work can improve the SCC prediction accuracy; with the graph embedded local self-attention, the mean absolute error (MAE) of the prediction model in the validation set decreases from 0. 1603 Hz to 0. 1067 Hz; using the classification based loss function instead of the scaled regression loss, the MAE of the predicted SCC can be decreased to 0. 0963 HZ, which is close to the quantum chemistry standard on CHAMPS dataset.
CNN-Based Invertible Wavelet Scattering for the Investigation of Diffusion Properties of the In Vivo Human Heart in Diffusion Tensor Imaging
The results on both simulated and acquired in vivo cardiac DW images showed that the proposed WSCNN method effectively compensates for motion-induced signal loss and produces in vivo cardiac DW images with better quality and more coherent fiber structures with respect to existing methods, which makes it an interesting method for measuring correctly the diffusion properties of the in vivo human heart in DTI under free breathing.
Convolutional Restricted Boltzmann Machine Based-Radiomics for Prediction of Pathological Complete Response to Neoadjuvant Chemotherapy in Breast Cancer
We proposed a novel convolutional restricted Boltzmann machine CRBM-based radiomic method for predicting pathologic complete response (pCR) to neoadjuvant chemotherapy treatment (NACT) in breast cancer.
