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Oxygen vacancies modulated VO2 for neurons and Spiking Neural Network construction
Apr 16, 2024
Artificial neuronal devices are the basic building blocks for neuromorphic computing systems, which have been motivated by realistic brain emulation. Aiming for these applications, various device concepts have been proposed to mimic the neuronal dynamics and functions. While till now, the artificial neuron devices with high efficiency, high stability and low power consumption are still far from practical application. Due to the special insulator-metal phase transition, Vanadium Dioxide (VO2) has been considered as an idea candidate for neuronal device fabrication. However, its intrinsic insulating state requires the VO2 neuronal device to be driven under large bias voltage, resulting in high power consumption and low frequency. Thus in the current study, we have addressed this challenge by preparing oxygen vacancies modulated VO2 film(VO2-x) and fabricating the VO2-x neuronal devices for Spiking Neural Networks (SNNs) construction. Results indicate the neuron devices can be operated under lower voltage with improved processing speed. The proposed VO2-x based back-propagation SNNs (BP-SNNs) system, trained with the MNIST dataset, demonstrates excellent accuracy in image recognition. Our study not only demonstrates the VO2-x based neurons and SNN system for practical application, but also offers an effective way to optimize the future neuromorphic computing systems by defect engineering strategy.
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning
Apr 17, 2021
Motivation: Protein-ligand affinity prediction is an important part of structure-based drug design. It includes molecular docking and affinity prediction. Although molecular dynamics can predict affinity with high accuracy at present, it is not suitable for large-scale virtual screening. The existing affinity prediction and evaluation functions based on deep learning mostly rely on experimentally-determined conformations. Results: We build a predictive model of protein-ligand affinity through the ResNet neural network with added attention mechanism. The resulting ResAtom-Score model achieves Pearson's correlation coefficient R = 0.833 on the CASF-2016 benchmark test set. At the same time, we evaluated the performance of a variety of existing scoring functions in combination with ResAtom-Score in the absence of experimentally-determined conformations. The results show that the use of {\Delta}VinaRF20 in combination with ResAtom-Score can achieve affinity prediction close to scoring functions in the presence of experimentally-determined conformations. These results suggest that ResAtom system may be used for in silico screening of small molecule ligands with target proteins in the future. Availability: https://github.com/wyji001/ResAtom