arXiv subjects

Jianhuan Cen

Publications and source records attributed to Jianhuan Cen.

4 recordsLinked to original sources

arXiv2025

Equivariant Diffusion for Crystal Structure Prediction

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring permutation, rotation, and periodic translation equivariance during diffusion process remains incompletely addressed. In this work, we propose EquiCSP, a novel equivariant diffusion-based generative model. We not only address the overlooked issue of lattice permutation equivariance in existing models, but also develop a unique noising algorithm that rigorously maintains periodic translation equivariance throughout both training and inference processes. Our experiments indicate that EquiCSP significantly surpasses existing models in terms of generating accurate structures and demonstrates faster convergence during the training process.

cond-mat.mtrl-sci↗

arXiv2025

Benchmarking GNNs for OOD Materials Property Prediction with Uncertainty Quantification

We present MatUQ, a benchmark framework for evaluating graph neural networks (GNNs) on out-of-distribution (OOD) materials property prediction with uncertainty quantification (UQ). MatUQ comprises 1,375 OOD prediction tasks constructed from six materials datasets using five OFM-based and a newly proposed structure-aware splitting strategy, SOAP-LOCO, which captures local atomic environments more effectively. We evaluate 12 representative GNN models under a unified uncertainty-aware training protocol that combines Monte Carlo Dropout and Deep Evidential Regression (DER), and introduce a novel uncertainty metric, D-EviU, which shows the strongest correlation with prediction errors in most tasks. Our experiments yield two key findings. First, the uncertainty-aware training approach significantly improves model prediction accuracy, reducing errors by an average of 70.6\% across challenging OOD scenarios. Second, the benchmark reveals that no single model dominates universally: earlier models such as SchNet and ALIGNN remain competitive, while newer models like CrystalFramer and SODNet demonstrate superior performance on specific material properties. These results provide practical insights for selecting reliable models under distribution shifts in materials discovery.

cs.LG↗

arXiv2024

Deep Finite Volume Method for Partial Differential Equations

In this paper, we introduce the Deep Finite Volume Method (DFVM), an innovative deep learning framework tailored for solving high-order (order \(\geq 2\)) partial differential equations (PDEs). Our approach centers on a novel loss function crafted from local conservation laws derived from the original PDE, distinguishing DFVM from traditional deep learning methods. By formulating DFVM in the weak form of the PDE rather than the strong form, we enhance accuracy, particularly beneficial for PDEs with less smooth solutions compared to strong-form-based methods like Physics-Informed Neural Networks (PINNs). A key technique of DFVM lies in its transformation of all second-order or higher derivatives of neural networks into first-order derivatives which can be comupted directly using Automatic Differentiation (AD). This adaptation significantly reduces computational overhead, particularly advantageous for solving high-dimensional PDEs. Numerical experiments demonstrate that DFVM achieves equal or superior solution accuracy compared to existing deep learning methods such as PINN, Deep Ritz Method (DRM), and Weak Adversarial Networks (WAN), while drastically reducing computational costs. Notably, for PDEs with nonsmooth solutions, DFVM yields approximate solutions with relative errors up to two orders of magnitude lower than those obtained by PINN. The implementation of DFVM is available on GitHub at \href{https://github.com/Sysuzqs/DFVM}{https://github.com/Sysuzqs/DFVM}.

math.NA↗

arXiv2023

Adaptive trajectories sampling for solving PDEs with deep learning methods

In this paper, we propose a new adaptive technique, named adaptive trajectories sampling (ATS), which is used to select training points for the numerical solution of partial differential equations (PDEs) with deep learning methods. The key feature of the ATS is that all training points are adaptively selected from trajectories that are generated according to a PDE-related stochastic process. We incorporate the ATS into three known deep learning solvers for PDEs, namely the adaptive derivative-free-loss method (ATS-DFLM), the adaptive physics-informed neural network method (ATS-PINN), and the adaptive temporal-difference method for forward-backward stochastic differential equations (ATS-FBSTD). Our numerical experiments demonstrate that the ATS remarkably improves the computational accuracy and efficiency of the original deep learning solvers for the PDEs. In particular, for some specific high-dimensional PDEs, the ATS can even improve the accuracy of the PINN by two orders of magnitude.

math.NA↗