Scientific Simulation

Driven by steady progress in deep generative modeling, simulation-based inference (SBI) has emerged as the workhorse for inferring the parameters of stochastic simulators. However, recent work has demonstrated that model misspecification can harm SBI's reliability, preventing its adoption in important applications where only misspecified simulators are available. This work introduces robust posterior estimation (RoPE), a framework that overcomes model misspecification with a small real-world calibration set of ground truth parameter measurements. We formalize the misspecification gap as the solution of an optimal transport (OT) problem between learned representations of real-world and simulated observations, allowing RoPE to learn a model of the misspecification without placing additional assumptions on its nature. RoPE shows how the calibration set and OT together offer a controllable balance between calibrated uncertainty and informative inference even under severely misspecified simulators. Results on four synthetic tasks and two real-world problems with ground-truth labels demonstrate that RoPE outperforms baselines and consistently returns informative and calibrated credible intervals.

Deep learning has been extensively employed as a powerful function approximator for modeling physics-based problems described by partial differential equations (PDEs). Despite their popularity, standard deep learning models often demand prohibitively large computational resources and yield limited accuracy when scaling to large-scale, high-dimensional physical problems. Their black-box nature further hinders their application in industrial problems where interpretability and high precision are critical. To overcome these challenges, this paper introduces Interpolating Neural Network-Tensor Decomposition (INN-TD), a scalable and interpretable framework that has the merits of both machine learning and finite element methods for modeling large-scale physical systems. By integrating locally supported interpolation functions from finite element into the network architecture, INN-TD achieves a sparse learning structure with enhanced accuracy, faster training/solving speed, and reduced memory footprint. This makes it particularly effective for tackling large-scale high-dimensional parametric PDEs in training, solving, and inverse optimization tasks in physical problems where high precision is required.

Spatiotemporal learning is challenging due to the intricate interplay between spatial and temporal dependencies, the high dimensionality of the data, and scalability constraints. These challenges are further amplified in scientific domains, where data is often irregularly distributed (e.g., missing values from sensor failures) and high-volume (e.g., high-fidelity simulations), posing additional computational and modeling difficulties. In this paper, we present SCENT, a novel framework for scalable and continuity-informed spatiotemporal representation learning. SCENT unifies interpolation, reconstruction, and forecasting within a single architecture. Built on a transformer-based encoder-processor-decoder backbone, SCENT introduces learnable queries to enhance generalization and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. To ensure scalability in both data size and model complexity, we incorporate a sparse attention mechanism, enabling flexible output representations and efficient evaluation at arbitrary resolutions. We validate SCENT through extensive simulations and real-world experiments, demonstrating state-of-the-art performance across multiple challenging tasks while achieving superior scalability.

Deep models have recently emerged as promising tools to solve partial differential equations (PDEs), known as neural PDE solvers. While neural solvers trained from either simulation data or physics-informed loss can solve PDEs reasonably well, they are mainly restricted to a few instances of PDEs, e.g. a certain equation with a limited set of coefficients. This limits their generalization to diverse PDEs, preventing them from being practical surrogate models of numerical solvers. In this paper, we present Unisolver, a novel Transformer model trained on diverse data and conditioned on diverse PDEs, aiming towards a universal neural PDE solver capable of solving a wide scope of PDEs. Instead of purely scaling up data and parameters, Unisolver stems from the theoretical analysis of the PDE-solving process. Inspired by the mathematical structure of PDEs that a PDE solution is fundamentally governed by a series of PDE components such as equation symbols and boundary conditions, we define a complete set of PDE components and flexibly embed them as domain-wise and point-wise deep conditions for Transformer PDE solvers. Integrating physical insights with recent Transformer advances, Unisolver achieves consistent state-of-the-art on three challenging large-scale benchmarks, showing impressive performance and generalizability. Code is available at [https://github.com/thuml/Unisolver](https://github.com/thuml/Unisolver).

Sampling from high-dimensional probability distributions is fundamental in machine learning and statistics. As datasets grow larger, computational efficiency becomes increasingly important, particularly in reducing *adaptive complexity*, namely the number of sequential rounds required for sampling algorithms. While recent works have introduced several parallelizable techniques, they often exhibit suboptimal convergence rates and remain significantly weaker than the latest lower bounds for log-concave sampling. To address this, we propose a novel parallel sampling method that improves adaptive complexity dependence on dimension $d$ reducing it from $\widetilde{\mathcal{O}}(\log^2 d)$ to $\widetilde{\mathcal{O}}(\log d)$. Our approach builds on parallel simulation techniques from scientific computing.

Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a rigorous framework for addressing uncertainty, which is key in scientific applications such as PDE solving, molecular generation and machine l earning Force Fields. To address this shortcoming we present BARNN: a variational Bayesian Autoregressive and Recurrent Neural Network. BARNNs aim to provide a principled way to turn any autoregressive or recurrent model into its Bayesian version. BARNN is based on the variational dropout method, allowing to apply it to large recurrent neural networks as well. We also introduce a temporal version of the “Variational Mixtures of Posteriors” prior (tVAMP-prior) to make Bayesian inference efficient and well-calibrated. Extensive experiments on PDE modelling and molecular generation demonstrate that BARNN not only achieves comparable or superior accuracy compared to existing methods, but also excels in uncertainty quantification and modelling long-range dependencies.

Neural operators have emerged as powerful data-driven frameworks for solving Partial Differential Equations (PDEs), offering significant speedups over numerical methods. However, existing neural operators struggle with scalability in high-dimensional spaces, incur high computational costs, and face challenges in capturing continuous and long-range dependencies in PDE dynamics. To address these limitations, we introduce the Latent Mamba Operator (LaMO), which integrates the efficiency of state-space models (SSMs) in latent space with the expressive power of kernel integral formulations in neural operators. We also establish a theoretical connection between state-space models (SSMs) and the kernel integral of neural operators. Extensive experiments across diverse PDE benchmarks on regular grids, structured meshes, and point clouds covering solid and fluid physics datasets, LaMOs achieve consistent state-of-the-art (SOTA) performance, with a 32.3\% improvement over existing baselines in solution operator approximation, highlighting its efficacy in modeling complex PDEs solution.

Sparse linear solvers are fundamental to science and engineering, applied in partial differential equations (PDEs), scientific computing, computer vision, and beyond. Indirect solvers possess characteristics that make them undesirable as stable differentiable modules; existing direct solvers, though reliable, are too expensive to be adopted in neural architectures. We substantially accelerate direct sparse solvers or generalized deconvolution by up to 3 orders-of-magnitude faster, violating common assumptions that direct solvers are too slow. We ``condense'' a sparse Laplacian matrix into a dense tensor, a compact data structure that batch-wise stores the Dirichlet-to-Neumann matrices, reducing the sparse solving to recursively merging pairs of dense matrices that are much smaller. The batched small dense systems are sliced and inverted in parallel to take advantage of dense GPU BLAS kernels, highly optimized in the era of deep learning. Our method is efficient, qualified as a strong zero-shot baseline for AI-based PDE solving and a reliable differentiable module integrable into machine learning pipelines.