科学仿真

Many numerical algorithms in scientific computing—particularly in areas like numerical linear algebra, PDE simulation, and inverse problems—produce outputs that can be represented by semialgebraic functions; that is, the graph of the computed function can be described by finitely many polynomial equalities and inequalities. In this work, we introduce Semialgebraic Neural Networks (SANNs), a neural network architecture capable of representing any bounded semialgebraic function, and computing such functions up to the accuracy of a numerical ODE solver chosen by the programmer. Conceptually, we encode the graph of the learned function as the kernel of a piecewise polynomial selected from a class of functions whose roots can be evaluated using a particular homotopy continuation method. We show by construction that the SANN architecture is able to execute this continuation method, thus evaluating the learned semialgebraic function. Furthermore, the architecture can exactly represent even discontinuous semialgebraic functions by executing a continuation method on each connected component of the target function. Lastly, we provide example applications of these networks and show they can be trained with traditional deep-learning techniques.

The rapid development of AI highlights the pressing need for sustainable energy, a critical global challenge for decades. Nuclear fusion, generally seen as a promising solution, has been the focus of intensive research for nearly a century, with investments reaching hundreds of billions of dollars. Recent advancements in Inertial Confinement Fusion (ICF) have drawn significant attention to fusion research, in which Laser-Plasma Interaction (LPI) is critical for ensuring fusion stability and efficiency. However, the complexity of LPI makes analytical approaches impractical, leaving researchers dependent on extremely computationally intensive Particle-in-Cell (PIC) simulations to generate data, posing a significant bottleneck to the advancement of fusion research. In response, this work introduces Diff-PIC, a novel framework that leverages conditional diffusion models as a computationally efficient alternative to PIC simulations for generating high-fidelity scientific LPI data. In this work, physical patterns captured by PIC simulations are distilled into diffusion models associated with two tailored enhancements: (1) To effectively capture the complex relationships between physical parameters and their corresponding outcomes, the parameters are encoded in a physically informed manner. (2) To further enhance efficiency while maintaining physical validity, the rectified flow technique is employed to transform our model into a one-step conditional diffusion model. Experimental results show that Diff-PIC achieves a $\sim$16,200$\times$ speedup compared to traditional PIC on a 100 picosecond simulation, while delivering superior accuracy compared to other data generation approaches.

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before applying any SBI method. We formalize the problem of missing data in SBI and demonstrate that naive imputation methods can introduce bias in the estimation of SBI posterior. We also introduce a novel amortized method that addresses this issue by jointly learning the imputation model and the inference network within a neural posterior estimation (NPE) framework. Extensive empirical results on SBI benchmarks show that our approach provides robust inference outcomes compared to standard baselines for varying levels of missing data. Moreover, we demonstrate the merits of our imputation model on two real-world bioactivity datasets (Adrenergic and Kinase assays). Code is available at https://github.com/Aalto-QuML/RISE.

Simulating and controlling physical systems described by partial differential equations (PDEs) are crucial tasks across science and engineering. Recently, diffusion generative models have emerged as a competitive class of methods for these tasks due to their ability to capture long-term dependencies and model high-dimensional states. However, diffusion models typically struggle with handling system states with abrupt changes and generalizing to higher resolutions. In this work, we propose Wavelet Diffusion Neural Operator (WDNO), a novel PDE simulation and control framework that enhances the handling of these complexities. WDNO comprises two key innovations. Firstly, WDNO performs diffusion-based generative modeling in the wavelet domain for the entire trajectory to handle abrupt changes and long-term dependencies effectively. Secondly, to address the issue of poor generalization across different resolutions, which is one of the fundamental tasks in modeling physical systems, we introduce multi-resolution training. We validate WDNO on five physical systems, including 1D advection equation, three challenging physical systems with abrupt changes (1D Burgers' equation, 1D compressible Navier-Stokes equation and 2D incompressible fluid), and a real-world dataset ERA5, which demonstrates superior performance on both simulation and control tasks over state-of-the-art methods, with significant improvements in long-term and detail prediction accuracy. Remarkably, in the challenging context of the 2D high-dimensional and indirect control task aimed at reducing smoke leakage, WDNO reduces the leakage by 78% compared to the second-best baseline. The code can be found at https://github.com/AI4Science-WestlakeU/wdno.git.

Incompressible fluid on the surface is an interesting research area in the fluid simulation, which is the fundamental building block in visual effects, design of liquid crystal films, scientific analyses of atmospheric and oceanic phenomena, etc. The task brings two key challenges: the extension of the physical laws on 3D surfaces and the preservation of the energy and volume. Traditional methods rely on grids or meshes for spatial discretization, which leads to high memory consumption and a lack of robustness and adaptivity for various mesh qualities and representations. Many implicit representations based simulators like INSR are proposed for the storage efficiency and continuity, but they face challenges in the surface simulation and the energy dissipation. We propose a neural physical simulation framework on the surface with the implicit neural representation. Our method constructs a parameterized vector field with the exterior calculus and Closest Point Method on the surfaces, which guarantees the divergence-free property and enables the simulation on different surface representations (e.g. implicit neural represented surfaces). We further adopt a corresponding covariant derivative based advection process for surface flow dynamics and energy preservation. Our method shows higher accuracy, flexibility and memory-efficiency in the simulations of various surfaces with low energy dissipation. Numerical studies also highlight the potential of our framework across different practical applications such as vorticity shape generation and vector field Helmholtz decomposition.