arXiv subjects

Yao Shi

Publications and source records attributed to Yao Shi.

22 records · Page 2Linked to original sources

arXiv2023

A study of simulating Raman spectra for alkanes with a machine learning-based polarizability model

Polarizability is closely related to many fundamental characteristics of molecular systems and plays an indispensable role in simulating the Raman spectra. However, the calculations of polarizability for large systems still suffers from the limitations of processing ability of the quantum mechanical (QM) methods. This work assessed and compared the accuracy of the bond polarizability model (BPM) and a ML-based atomic polarizability model (AlphaML) in predicting polarizability of alkanes and then also investigated the ability of simulating Raman spectra. We found that the AlphaML has appreciable advantages over the BPM in learning the polarizability in the training data set and predicting polarizability of molecules that configurational differently from training structures. In addition, the BPM has inherent disadvantages in predicting polarizability anisotropy due to many factors including large uncertainties of estimating bond anisotropy, omitting of off-diagonal parameters in the construction of the model. As a result, the BPM has larger errors than the AlphaML in the simulation of anisotropic Raman scattering. Finally, we demonstrated that both the BPM and AlphaML suffer from transference to alkanes larger than those used in the training data sets, but the problem for the AlphaML can be circumvented by exploring more proper training structures.

physics.chem-ph↗

arXiv2021

On the Application of Uplink/Downlink Decoupled Access in Heterogeneous Mobile Edge Computing

Mobile edge computing (MEC) is a key player in low latency 5G networks with the task to resolve the conflict between computationally-intensive mobile applications and resource-limited mobile devices (MDs). As such, there has been intense interest in this topic, especially in multi-user single-server and homogeneous multi-server scenarios. However, the research in the heterogeneous multi-server scenario is limited, where the servers are located at small base-stations (SBSs), macro base-stations (MBSs), or the cloud with different computing and communication capabilities. On the other hand, computational-tasks offloading is limited by the type of MD-BS association with almost all previous works focusing on offloading the MD's computational tasks to the MEC servers/cloudlets at its serving BS. However, in multi-BS association, or downlink/uplink decoupled (DUDe) scenarios, an MD can be served by multiple BSs and hence has multiple offloading choices. Motivated by this, we proposed a joint BS association and subchannel allocation algorithm based on a student-project allocation (SPA) matching approach to minimize the network sum-latency, which break the constraint that one MD must connect to the same BS in the UL and DL, and jointly consider the communication and computational disparity of SBS and MBS cloudlets in heterogeneous MEC networks. Moreover, an optimal power allocation scheme is proposed to optimize the system performance subject to the predefined quality of service constraints. Our results show that the proposed scheme is superior to benchmark techniques in enabling effective use of the computational and communication resources in heterogeneous MEC networks.

cs.IT↗

arXiv2021

Training Data Set Refinement for the Machine Learning Potential of Li-Si Alloys via Structural Similarity Analysis

Machine learning potential enables molecular dynamics simulations of systems beyond the capability of classical force fields. The traditional approach to develop structural sets for training machine learning potential typically generate a great number of redundant configurations, which will result in unnecessary computational costs. This work investigates the possibility of reducing redundancy in an initial data set containing 6183 configurations for a Li-Si machine learning potential. Starting from the initial data set, we constructed a series of subsets ranging from 25 to 1500 configurations by combining a structural similarity analysis algorithm and the farthest point sampling method. Results show that the machine learning potential trained from a data set containing 400 configurations can achieve an accuracy comparable to the one developed from the initial data set of 6183 configurations in describing potential energies, atomic forces, and structural properties of Li-Si systems. In addition, the redundancy reducing approach also demonstrates advantages over the classic stochastic method for constructing a concise training data set for Li-Si systems.

physics.comp-ph↗

arXiv2021

AISHELL-3: A Multi-speaker Mandarin TTS Corpus and the Baselines

In this paper, we present AISHELL-3, a large-scale and high-fidelity multi-speaker Mandarin speech corpus which could be used to train multi-speaker Text-to-Speech (TTS) systems. The corpus contains roughly 85 hours of emotion-neutral recordings spoken by 218 native Chinese mandarin speakers. Their auxiliary attributes such as gender, age group and native accents are explicitly marked and provided in the corpus. Accordingly, transcripts in Chinese character-level and pinyin-level are provided along with the recordings. We present a baseline system that uses AISHELL-3 for multi-speaker Madarin speech synthesis. The multi-speaker speech synthesis system is an extension on Tacotron-2 where a speaker verification model and a corresponding loss regarding voice similarity are incorporated as the feedback constraint. We aim to use the presented corpus to build a robust synthesis model that is able to achieve zero-shot voice cloning. The system trained on this dataset also generalizes well on speakers that are never seen in the training process. Objective evaluation results from our experiments show that the proposed multi-speaker synthesis system achieves high voice similarity concerning both speaker embedding similarity and equal error rate measurement. The dataset, baseline system code and generated samples are available online.

cs.SD↗