Chao Yang

Lin Lin, Chao Yang

We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

Ying Wei, Chao Yang, Jizu Huang

In this paper, we present a parallel numerical algorithm for solving the phase field crystal equation. In the algorithm, a semi-implicit finite difference scheme is derived based on the discrete variational derivative method. Theoretical analysis is provided to show that the scheme is unconditionally energy stable and can achieve second-order accuracy in both space and time. An adaptive time step strategy is adopted such that the time step size can be flexibly controlled based on the dynamical evolution of the problem. At each time step, a nonlinear algebraic system is constructed from the discretization of the phase field crystal equation and solved by a domain decomposition based, parallel Newton--Krylov--Schwarz method with improved boundary conditions for subdomain problems. Numerical experiments with several two and three dimensional test cases show that the proposed algorithm is second-order accurate in both space and time, energy stable with large time steps, and highly scalable to over ten thousands processor cores on the Sunway TaihuLight supercomputer.

Junting Chen, Yao Mu, Qiaojun Yu et al.

Rapid progress in high-level task planning and code generation for open-world robot manipulation has been witnessed in Embodied AI. However, previous studies put much effort into general common sense reasoning and task planning capabilities of large-scale language or multi-modal models, relatively little effort on ensuring the deployability of generated code on real robots, and other fundamental components of autonomous robot systems including robot perception, motion planning, and control. To bridge this ``ideal-to-real'' gap, this paper presents \textbf{RobotScript}, a platform for 1) a deployable robot manipulation pipeline powered by code generation; and 2) a code generation benchmark for robot manipulation tasks in free-form natural language. The RobotScript platform addresses this gap by emphasizing the unified interface with both simulation and real robots, based on abstraction from the Robot Operating System (ROS), ensuring syntax compliance and simulation validation with Gazebo. We demonstrate the adaptability of our code generation framework across multiple robot embodiments, including the Franka and UR5 robot arms, and multiple grippers. Additionally, our benchmark assesses reasoning abilities for physical space and constraints, highlighting the differences between GPT-3.5, GPT-4, and Gemini in handling complex physical interactions. Finally, we present a thorough evaluation on the whole system, exploring how each module in the pipeline: code generation, perception, motion planning, and even object geometric properties, impact the overall performance of the system.

Bo Zhang, Chao Yang

In recent years, the researches about solving partial differential equations (PDEs) based on artificial neural network have attracted considerable attention. In these researches, the neural network models are usually designed depend on human experience or trial and error. Despite the emergence of several model searching methods, these methods primarily concentrate on optimizing the hyperparameters of fully connected neural network model based on the framework of physics-informed neural networks (PINNs), and the corresponding search spaces are relatively restricted, thereby limiting the exploration of superior models. This article proposes an evolutionary computation method aimed at discovering the PINNs model with higher approximation accuracy and faster convergence rate. In addition to searching the numbers of layers and neurons per hidden layer, this method concurrently explores the optimal shortcut connections between the layers and the novel parametric activation functions expressed by the binary trees. In evolution, the strategy about dynamic population size and training epochs (DPSTE) is adopted, which significantly increases the number of models to be explored and facilitates the discovery of models with fast convergence rate. In experiments, the performance of different models that are searched through Bayesian optimization, random search and evolution is compared in solving Klein-Gordon, Burgers, and Lamé equations. The experimental results affirm that the models discovered by the proposed evolutionary computation method generally exhibit superior approximation accuracy and convergence rate, and these models also show commendable generalization performance with respect to the source term, initial and boundary conditions, equation coefficient and computational domain. The corresponding code is available at https://github.com/MathBon/Discover-PINNs-Model.

Chuanfu Xiao, Chao Yang, Min Li

The low multilinear rank approximation, also known as the truncated Tucker decomposition, has been extensively utilized in many applications that involve higher-order tensors. Popular methods for low multilinear rank approximation usually rely directly on matrix SVD, therefore often suffer from the notorious intermediate data explosion issue and are not easy to parallelize, especially when the input tensor is large. In this paper, we propose a new class of truncated HOSVD algorithms based on alternating least squares (ALS) for efficiently computing the low multilinear rank approximation of tensors. The proposed ALS-based approaches are able to eliminate the redundant computations of the singular vectors of intermediate matrices and are therefore free of data explosion. Also, the new methods are more flexible with adjustable convergence tolerance and are intrinsically parallelizable on high-performance computers. Theoretical analysis reveals that the ALS iteration in the proposed algorithms is q-linear convergent with a relatively wide convergence region. Numerical experiments with large-scale tensors from both synthetic and real-world applications demonstrate that ALS-based methods can substantially reduce the total cost of the original ones and are highly scalable for parallel computing.