FlashBias: Fast Computation of Attention with Bias

Attention mechanism has emerged as a foundation module of modern deep learning models and has also empowered many milestones in various domains. Moreover, FlashAttention with IO-aware speedup resolves the efficiency issue of standard attention, further promoting its practicality. Beyond canonical attention, attention with bias also widely exists, such as relative position bias in vision and language models and pair representation bias in AlphaFold. In these works, prior knowledge is introduced as an additive bias term of attention weights to guide the learning process, which has been proven essential for model performance. Surprisingly, despite the common usage of attention with bias, its targeted efficiency optimization is still absent, which seriously hinders its wide applications in complex tasks. Diving into the computation of FlashAttention, we prove that its optimal efficiency is determined by the rank of the attention weight matrix. Inspired by this theoretical result, this paper presents FlashBias based on the low-rank compressed sensing theory, which can provide fast-exact computation for many widely used attention biases and a fast-accurate approximation for biases in general formalization. FlashBias can fully take advantage of the extremely optimized matrix multiplication operation in modern GPUs, achieving 1.5$\times$ speedup for AlphaFold, and over 2$\times$ speedup for attention with bias in vision and language models without loss of accuracy.

ProPINN: Demystifying Propagation Failures in Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) have earned high expectations in solving partial differential equations (PDEs), but their optimization usually faces thorny challenges due to the unique derivative-dependent loss function. By analyzing the loss distribution, previous research observed the propagation failure phenomenon of PINNs, intuitively described as the correct supervision for model outputs cannot ``propagate'' from initial states or boundaries to the interior domain. Going beyond intuitive understanding, this paper provides the first formal and in-depth study of propagation failure and its root cause. Based on a detailed comparison with classical finite element methods, we ascribe the failure to the conventional single-point-processing architecture of PINNs and further prove that propagation failure is essentially caused by the lower gradient correlation of PINN models on nearby collocation points. Compared to superficial loss maps, this new perspective provides a more precise quantitative criterion to identify where and why PINN fails. The theoretical finding also inspires us to present a new PINN architecture, named ProPINN, which can effectively unite the gradient of region points for better propagation. ProPINN can reliably resolve PINN failure modes and significantly surpass advanced Transformer-based models with 46% relative promotion.

Unisolver: PDE-Conditional Transformers Are Universal PDE Solvers

Deep models have recently emerged as a promising tool 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 the PDEs reasonably well, they are mainly restricted to a specific set of PDEs, e.g. a certain equation or a finite set of coefficients. This bottleneck limits the generalizability of neural solvers, which is widely recognized as its major advantage over numerical solvers. In this paper, we present the Universal PDE solver (Unisolver) capable of solving a wide scope of PDEs by leveraging a Transformer pre-trained on diverse data and conditioned on diverse PDEs. Instead of simply scaling up data and parameters, Unisolver stems from the theoretical analysis of the PDE-solving process. Our key finding is that a PDE solution is fundamentally under the control of a series of PDE components, e.g. equation symbols, coefficients, and initial and boundary conditions. Inspired by the mathematical structure of PDEs, we define a complete set of PDE components and correspondingly embed them as domain-wise (e.g. equation symbols) and point-wise (e.g. boundaries) conditions for Transformer PDE solvers. Integrating physical insights with recent Transformer advances, Unisolver achieves consistent state-of-the-art results on three challenging large-scale benchmarks, showing impressive gains and endowing favorable generalizability and scalability.

RoPINN: Region Optimized Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) have been widely applied to solve partial differential equations (PDEs) by enforcing outputs and gradients of deep models to satisfy target equations. Due to the limitation of numerical computation, PINNs are conventionally optimized on finite selected points. However, since PDEs are usually defined on continuous domains, solely optimizing models on scattered points may be insufficient to obtain an accurate solution for the whole domain. To mitigate this inherent deficiency of the default scatter-point optimization, this paper proposes and theoretically studies a new training paradigm as region optimization. Concretely, we propose to extend the optimization process of PINNs from isolated points to their continuous neighborhood regions, which can theoretically decrease the generalization error, especially for hidden high-order constraints of PDEs. A practical training algorithm, Region Optimized PINN (RoPINN), is seamlessly derived from this new paradigm, which is implemented by a straightforward but effective Monte Carlo sampling method. By calibrating the sampling process into trust regions, RoPINN finely balances sampling efficiency and generalization error. Experimentally, RoPINN consistently boosts the performance of diverse PINNs on a wide range of PDEs without extra backpropagation or gradient calculation.

HelmSim: Learning Helmholtz Dynamics for Interpretable Fluid Simulation

Fluid simulation is a long-standing challenge due to the intrinsic high-dimensional non-linear dynamics. Previous methods usually utilize the non-linear modeling capability of deep models to directly estimate velocity fields for future prediction. However, skipping over inherent physical properties but directly learning superficial velocity fields will overwhelm the model from generating precise or physics-reliable results. In this paper, we propose the HelmSim toward an accurate and interpretable simulator for fluid. Inspired by the Helmholtz theorem, we design a HelmDynamic block to learn the Helmholtz dynamics, which decomposes fluid dynamics into more solvable curl-free and divergence-free parts, physically corresponding to potential and stream functions of fluid. By embedding the HelmDynamic block into a Multiscale Integration Network, HelmSim can integrate learned Helmholtz dynamics along temporal dimension in multiple spatial scales to yield future fluid. Comparing with previous velocity estimating methods, HelmSim is faithfully derived from Helmholtz theorem and ravels out complex fluid dynamics with physically interpretable evidence. Experimentally, our proposed HelmSim achieves the consistent state-of-the-art in both numerical simulated and real-world observed benchmarks, even for scenarios with complex boundaries.