Zhe Li

Ruichen Li, Haotian Ye, Du Jiang et al.

Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic chemistry problems. Here, we report the development of a new NN-VMC method that achieves a remarkable speed-up by more than one order of magnitude, thereby greatly extending the applicability of NN-VMC to larger systems. Our key design is a novel computational framework named Forward Laplacian, which computes the Laplacian associated with neural networks, the bottleneck of NN-VMC, through an efficient forward propagation process. We then demonstrate that Forward Laplacian is not only versatile but also facilitates more developments of acceleration methods across various aspects, including optimization for sparse derivative matrix and efficient neural network design. Empirically, our approach enables NN-VMC to investigate a broader range of atoms, molecules and chemical reactions for the first time, providing valuable references to other ab initio methods. The results demonstrate a great potential in applying deep learning methods to solve general quantum mechanical problems.

Shiyi Qi, Liangjian Wen, Yiduo Li et al.

Recent advancements have underscored the impact of deep learning techniques on multivariate time series forecasting (MTSF). Generally, these techniques are bifurcated into two categories: Channel-independence and Channel-mixing approaches. Although Channel-independence methods typically yield better results, Channel-mixing could theoretically offer improvements by leveraging inter-variable correlations. Nonetheless, we argue that the integration of uncorrelated information in channel-mixing methods could curtail the potential enhancement in MTSF model performance. To substantiate this claim, we introduce the Cross-variable Decorrelation Aware feature Modeling (CDAM) for Channel-mixing approaches, aiming to refine Channel-mixing by minimizing redundant information between channels while enhancing relevant mutual information. Furthermore, we introduce the Temporal correlation Aware Modeling (TAM) to exploit temporal correlations, a step beyond conventional single-step forecasting methods. This strategy maximizes the mutual information between adjacent sub-sequences of both the forecasted and target series. Combining CDAM and TAM, our novel framework significantly surpasses existing models, including those previously considered state-of-the-art, in comprehensive tests.

Ji Li, Zihao Yuan, Zhe Li et al.

Recently, Deep Convolutional Neural Networks (DCNNs) have made unprecedented progress, achieving the accuracy close to, or even better than human-level perception in various tasks. There is a timely need to map the latest software DCNNs to application-specific hardware, in order to achieve orders of magnitude improvement in performance, energy efficiency and compactness. Stochastic Computing (SC), as a low-cost alternative to the conventional binary computing paradigm, has the potential to enable massively parallel and highly scalable hardware implementation of DCNNs. One major challenge in SC based DCNNs is designing accurate nonlinear activation functions, which have a significant impact on the network-level accuracy but cannot be implemented accurately by existing SC computing blocks. In this paper, we design and optimize SC based neurons, and we propose highly accurate activation designs for the three most frequently used activation functions in software DCNNs, i.e, hyperbolic tangent, logistic, and rectified linear units. Experimental results on LeNet-5 using MNIST dataset demonstrate that compared with a binary ASIC hardware DCNN, the DCNN with the proposed SC neurons can achieve up to 61X, 151X, and 2X improvement in terms of area, power, and energy, respectively, at the cost of small precision degradation.In addition, the SC approach achieves up to 21X and 41X of the area, 41X and 72X of the power, and 198200X and 96443X of the energy, compared with CPU and GPU approaches, respectively, while the error is increased by less than 3.07%. ReLU activation is suggested for future SC based DCNNs considering its superior performance under a small bit stream length.