Zhicheng Zhong

Xingyue Ma, Hongying Chen, Ri He et al.

The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is complicated and can be difficult for some complex systems such as high-entropy perovskites. Here, we propose a general form of effective Hamiltonian and develop an active machine learning approach to parameterize the effective Hamiltonian based on Bayesian linear regression. The parameterization is employed in molecular dynamics simulations with the prediction of energy, forces, stress and their uncertainties at each step, which decides whether first-principles calculations are executed to retrain the parameters. Structures of BaTiO$_3$, Pb(Zr$_{0.75}$Ti$_{0.25}$)O$_3$ and (Pb,Sr)TiO$_3$ system are taken as examples to show the accuracy of this approach, as compared with conventional parametrization method and experiments. This machine learning approach provides a universal and automatic way to compute the effective Hamiltonian parameters for any considered complex systems with super-large-scale (more than $10^7$ atoms) atomic structures.

Yifan Chen, Zhiyu Pan, Zhicheng Zhong et al.

In this paper, we present a novel registration framework, HumanReg, that learns a non-rigid transformation between two human point clouds end-to-end. We introduce body prior into the registration process to efficiently handle this type of point cloud. Unlike most exsisting supervised registration techniques that require expensive point-wise flow annotations, HumanReg can be trained in a self-supervised manner benefiting from a set of novel loss functions. To make our model better converge on real-world data, we also propose a pretraining strategy, and a synthetic dataset (HumanSyn4D) consists of dynamic, sparse human point clouds and their auto-generated ground truth annotations. Our experiments shows that HumanReg achieves state-of-the-art performance on CAPE-512 dataset and gains a qualitative result on another more challenging real-world dataset. Furthermore, our ablation studies demonstrate the effectiveness of our synthetic dataset and novel loss functions. Our code and synthetic dataset is available at https://github.com/chenyifanthu/HumanReg.

Zhiyu Pan, Zhicheng Zhong, Wenxuan Guo et al.

Several methods have been proposed to estimate 3D human pose from multi-view images, achieving satisfactory performance on public datasets collected under relatively simple conditions. However, there are limited approaches studying extracting 3D human skeletons from multimodal inputs, such as RGB and point cloud data. To address this gap, we introduce LiCamPose, a pipeline that integrates multi-view RGB and sparse point cloud information to estimate robust 3D human poses via single frame. We demonstrate the effectiveness of the volumetric architecture in combining these modalities. Furthermore, to circumvent the need for manually labeled 3D human pose annotations, we develop a synthetic dataset generator for pretraining and design an unsupervised domain adaptation strategy to train a 3D human pose estimator without manual annotations. To validate the generalization capability of our method, LiCamPose is evaluated on four datasets, including two public datasets, one synthetic dataset, and one challenging self-collected dataset named BasketBall, covering diverse scenarios. The results demonstrate that LiCamPose exhibits great generalization performance and significant application potential. The code, generator, and datasets will be made available upon acceptance of this paper.

Taoyuze Lv, Alexander Chen, Fengyu Xie et al.

Large Language Models (LLMs) excel at textual reasoning and are beginning to develop spatial understanding, prompting the question of whether these abilities can be combined for complex, domain-specific tasks. This question is essential in fields like materials science, where deep understanding of 3D atomic structures is fundamental. While initial studies have successfully applied LLMs to tasks involving pure crystal generation or coordinate understandings, a standardized benchmark to systematically evaluate their core reasoning abilities across diverse atomic structures has been notably absent. To address this gap, we introduce the AtomWorld benchmark to evaluate LLMs on tasks based in Crystallographic Information Files (CIFs), a standard structure representation format. These tasks, including structural editing, CIF perception, and property-guided modeling, reveal a critical limitation: current models, despite establishing promising baselines, consistently fail in structural understanding and spatial reasoning. Our experiments show that these models make frequent errors on structure modification tasks, and even in the basic CIF format understandings, potentially leading to cumulative errors in subsequent analysis and materials insights. By defining these standardized tasks, AtomWorld lays the ground for advancing LLMs toward robust atomic-scale modeling, crucial for accelerating materials research and automating scientific workflows.