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Register a new userA High Accuracy Electrical Stopping Power Prediction Model based on Deep Learning Algorithm and its Applications
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Energy loss of energetic ions in solid is crucial in many field, and accurate prediction of the ion stopping power is a long-time goal. Though great efforts have been made, it is still very difficult to find a universal prediction model to accurately calculate the ion stopping power in distinct target materials. Deep learning algorithm is a newly emerged method to solve multi-factors physical problems and can mine the deeply implicit relations among parameters, which make it a powerful tool in energy loss prediction. In this work, we developed an energy loss prediction model based on deep learning. When experimental data are available, our model can give predictions with an average absolute difference close to 5.7%, which is in the same level compared with other widely used programs e.g. SRIM. In the regime without experimental data, our model still can maintain a high performance, and has higher reliability compared with the existing models. The ion range of Au ions in SiC can be calculated with a relative error of 0.6~25% for ions in the energy range of 700~10000 keV, which is much better than the results calculated by SRIM. Moreover, our model support the reciprocity conjecture of ion stopping power in solid proposed by P. Sigmund, which has been known for a long time but can hardly been proved by any of the existing stopping power models. This high-accuracy energy loss prediction model is very important for the research of ion-solid interaction mechanism and enormous relevant applications of energetic ions, such as in semiconductor fabrications, nuclear energy systems and the space facilities.
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Purpose: Dual-energy CT (DECT) has been used to derive relative stopping power (RSP) map by obtaining the energy dependence of photon interactions. The DECT-derived RSP maps could potentially be compromised by image noise levels and the severity of artifacts when using physics-based mapping techniques, which would affect subsequent clinical applications. This work presents a noise-robust learning-based method to predict RSP maps from DECT for proton radiation therapy. Methods: The proposed method uses a residual attention cycle-consistent generative adversarial (CycleGAN) network. CycleGAN were used to let the DECT-to-RSP mapping be close to a one-to-one mapping by introducing an inverse RSP-to-DECT mapping. We retrospectively investigated 20 head-and-neck cancer patients with DECT scans in proton radiation therapy simulation. Ground truth RSP values were assigned by calculation based on chemical compositions, and acted as learning targets in the training process for DECT datasets, and were evaluated against results from the proposed method using a leave-one-out cross-validation strategy. Results: The predicted RSP maps showed an average normalized mean square error (NMSE) of 2.83% across the whole body volume, and average mean error (ME) less than 3% in all volumes of interest (VOIs). With additional simulated noise added in DECT datasets, the proposed method still maintained a comparable performance, while the physics-based stoichiometric method suffered degraded inaccuracy from increased noise level. The average differences in DVH metrics for clinical target volumes (CTVs) were less than 0.2 Gy for D95% and Dmax with no statistical significance. Conclusion: These results strongly indicate the high accuracy of RSP maps predicted by our machine-learning-based method and show its potential feasibility for proton treatment planning and dose calculation.
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 Pearsons 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
We present a Machine Learning based approach to the cross section and asymmetries for deeply virtual Compton scattering from an unpolarized proton target using both an unpolarized and polarized electron beam. Machine learning methods are needed to study and eventually interpret the outcome of deeply virtual exclusive experiments since these reactions are characterized by a complex final state with a larger number of kinematic variables and observables, exponentially increasing the difficulty of quantitative analyses. Our deep neural network (FemtoNet) uncovers emergent features in the data and learns an accurate approximation of the cross section that outperforms standard baselines. FemtoNet reveals that the predictions in the unpolarized case systematically show a smaller relative median error than the polarized that can be ascribed to the presence of the Bethe Heitler process. It also suggests that the $t$ dependence can be more easily extrapolated than for the other variables, namely the skewness, $xi$ and four-momentum transfer, $Q^2$. Our approach is fully scalable and will be capable of handling larger data sets as they are released from future experiments.
Robust control design for quantum systems has been recognized as a key task in quantum information technology, molecular chemistry and atomic physics. In this paper, an improved differential evolution algorithm, referred to as emph{msMS}_DE, is proposed to search robust fields for various quantum control problems. In emph{msMS}_DE, multiple samples are used for fitness evaluation and a mixed strategy is employed for the mutation operation. In particular, the emph{msMS}_DE algorithm is applied to the control problems of (i) open inhomogeneous quantum ensembles and (ii) the consensus goal of a quantum network with uncertainties. Numerical results are presented to demonstrate the excellent performance of the improved machine learning algorithm for these two classes of quantum robust control problems. Furthermore, emph{msMS}_DE is experimentally implemented on femtosecond laser control applications to optimize two-photon absorption and control fragmentation of the molecule $text{CH}_2text{BrI}$. Experimental results demonstrate excellent performance of emph{msMS}_DE in searching for effective femtosecond laser pulses for various tasks.
Purpose: A reliable model to simulate nuclear interactions is fundamental for Ion-therapy. We already showed how BLOB (Boltzmann-Langevin One Body), a model developed to simulate heavy ion interactions up to few hundreds of MeV/u, could simulate also $^{12}$C reactions in the same energy domain. However, its computation time is too long for any medical application. For this reason we present the possibility of emulating it with a Deep Learning algorithm. Methods: The BLOB final state is a Probability Density Function (PDF) of finding a nucleon in a position of the phase space. We discretised this PDF and trained a Variational Auto-Encoder (VAE) to reproduce such a discrete PDF. As a proof of concept, we developed and trained a VAE to emulate BLOB in simulating the interactions of $^{12}$C with $^{12}$C at 62 MeV/u. To have more control on the generation, we forced the VAE latent space to be organised with respect to the impact parameter ($b$) training a classifier of $b$ jointly with the VAE. Results: The distributions obtained from the VAE are similar to the input ones and the computation time needed to use the VAE as a generator is negligible. Conclusions: We show that it is possible to use a Deep Learning approach to emulate a model developed to simulate nuclear reactions in the energy range of interest for Ion-therapy. We foresee the implementation of the generation part in C++ and to interface it with the most used Monte Carlo toolkit: Geant4.
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