Wenhan Gao

Wenhan Gao, Jian Luo, Fang Wan et al.

Recently, neural operators have emerged as powerful tools for learning mappings between function spaces, enabling data-driven simulations of complex dynamics. Despite their successes, a deeper understanding of their learning mechanisms remains underexplored. In this work, we classify neural operators into two types: (1) Spatial domain models that learn on grids and (2) Functional domain models that learn with function bases. We present several viewpoints based on this classification and focus on learning data-driven dynamics adhering to physical principles. Specifically, we provide a way to explain the prediction-making process of neural operators and show that neural operator can learn hidden physical patterns from data. However, this explanation method is limited to specific situations, highlighting the urgent need for generalizable explanation methods. Next, we show that a simple dual-space multi-scale model can achieve SOTA performance and we believe that dual-space multi-spatio-scale models hold significant potential to learn complex physics and require further investigation. Lastly, we discuss the critical need for principled frameworks to incorporate known physics into neural operators, enabling better generalization and uncovering more hidden physical phenomena.

Jingxiang Qu, Wenhan Gao, Yi Liu

Gaussian-based Probabilistic Generative Models (GPGMs) generate data by reversing a stochastic process that progressively corrupts samples with Gaussian noise. While these models have achieved state-of-the-art performance across diverse domains, their practical deployment remains constrained by the high computational cost of long generative trajectories, which often involve hundreds to thousands of steps during training and sampling. In this work, we introduce a theoretically grounded and empirically validated framework that improves generation efficiency without sacrificing training granularity or inference fidelity. Our key insight is that for certain data modalities, the noising process causes data to rapidly lose its identity and converge toward a Gaussian distribution. We analytically identify a characteristic step at which the data has acquired sufficient Gaussianity, and then replace the remaining generation trajectory with a closed-form Gaussian approximation. Unlike existing acceleration techniques that coarsening the trajectories by skipping steps, our method preserves the full resolution of learning dynamics while avoiding redundant stochastic perturbations between `Gaussian-like' distributions. Empirical results across multiple data modalities demonstrate substantial improvements in both sample quality and computational efficiency.

Jingxiang Qu, Wenhan Gao, Jiaxing Zhang et al.

3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific applications that require reliable and transparent insights. While existing methods have primarily focused on explaining molecular substructures in 2D GNNs, the transition to 3D GNNs introduces unique challenges, such as handling the implicit dense edge structures created by a cut-off radius. To tackle this, we introduce a novel explanation method specifically designed for 3D GNNs, which localizes the explanation to the immediate neighborhood of each node within the 3D space. Each node is assigned an radius of influence, defining the localized region within which message passing captures spatial and structural interactions crucial for the model's predictions. This method leverages the spatial and geometric characteristics inherent in 3D graphs. By constraining the subgraph to a localized radius of influence, the approach not only enhances interpretability but also aligns with the physical and structural dependencies typical of 3D graph applications, such as molecular learning.