Neuro-Symbolic AI for Analytical Solutions of Differential Equations

Analytical solutions of differential equations offer exact insights into fundamental behaviors of physical processes. Their application, however, is limited as finding these solutions is difficult. To overcome this limitation, we combine two key insights. First, constructing an analytical solution requires a composition of foundational solution components. Second, iterative solvers define parameterized function spaces with constraint-based updates. Our approach merges compositional differential equation solution techniques with iterative refinement by using formal grammars, building a rich space of candidate solutions that are embedded into a low-dimensional (continuous) latent manifold for probabilistic exploration. This integration unifies numerical and symbolic differential equation solvers via a neuro-symbolic AI framework to find analytical solutions of a wide variety of differential equations. By systematically constructing candidate expressions and applying constraint-based refinement, we overcome longstanding barriers to extract such closed-form solutions. We illustrate advantages over commercial solvers, symbolic methods, and approximate neural networks on a diverse set of problems, demonstrating both generality and accuracy.

RIGNO: A Graph-based framework for robust and accurate operator learning for PDEs on arbitrary domains

Learning the solution operators of PDEs on arbitrary domains is challenging due to the diversity of possible domain shapes, in addition to the often intricate underlying physics. We propose an end-to-end graph neural network (GNN) based neural operator to learn PDE solution operators from data on point clouds in arbitrary domains. Our multi-scale model maps data between input/output point clouds by passing it through a downsampled regional mesh. Many novel elements are also incorporated to ensure resolution invariance and temporal continuity. Our model, termed RIGNO, is tested on a challenging suite of benchmarks, composed of various time-dependent and steady PDEs defined on a diverse set of domains. We demonstrate that RIGNO is significantly more accurate than neural operator baselines and robustly generalizes to unseen spatial resolutions and time instances.

NOMTO: Neural Operator-based symbolic Model approximaTion and discOvery

While many physical and engineering processes are most effectively described by non-linear symbolic models, existing non-linear symbolic regression (SR) methods are restricted to a limited set of continuous algebraic functions, thereby limiting their applicability to discover higher order non-linear differential relations. In this work, we introduce the Neural Operator-based symbolic Model approximaTion and discOvery (NOMTO) method, a novel approach to symbolic model discovery that leverages Neural Operators to encompass a broad range of symbolic operations. We demonstrate that NOMTO can successfully identify symbolic expressions containing elementary functions with singularities, special functions, and derivatives. Additionally, our experiments demonstrate that NOMTO can accurately rediscover second-order non-linear partial differential equations. By broadening the set of symbolic operations available for discovery, NOMTO significantly advances the capabilities of existing SR methods. It provides a powerful and flexible tool for model discovery, capable of capturing complex relations in a variety of physical systems.

S7: Selective and Simplified State Space Layers for Sequence Modeling

A central challenge in sequence modeling is efficiently handling tasks with extended contexts. While recent state-space models (SSMs) have made significant progress in this area, they often lack input-dependent filtering or require substantial increases in model complexity to handle input variability. We address this gap by introducing S7, a simplified yet powerful SSM that can handle input dependence while incorporating stable reparameterization and specific design choices to dynamically adjust state transitions based on input content, maintaining efficiency and performance. We prove that this reparameterization ensures stability in long-sequence modeling by keeping state transitions well-behaved over time. Additionally, it controls the gradient norm, enabling efficient training and preventing issues like exploding or vanishing gradients. S7 significantly outperforms baselines across various sequence modeling tasks, including neuromorphic event-based datasets, Long Range Arena benchmarks, and various physical and biological time series. Overall, S7 offers a more straightforward approach to sequence modeling without relying on complex, domain-specific inductive biases, achieving significant improvements across key benchmarks.

Generative AI for fast and accurate Statistical Computation of Fluids

We present a generative AI algorithm for addressing the challenging task of fast, accurate and robust statistical computation of three-dimensional turbulent fluid flows. Our algorithm, termed as GenCFD, is based on a conditional score-based diffusion model. Through extensive numerical experimentation with both incompressible and compressible fluid flows, we demonstrate that GenCFD provides very accurate approximation of statistical quantities of interest such as mean, variance, point pdfs, higher-order moments, while also generating high quality realistic samples of turbulent fluid flows and ensuring excellent spectral resolution. In contrast, ensembles of operator learning baselines which are trained to minimize mean (absolute) square errors regress to the mean flow. We present rigorous theoretical results uncovering the surprising mechanisms through which diffusion models accurately generate fluid flows. These mechanisms are illustrated with solvable toy models that exhibit the relevant features of turbulent fluid flows while being amenable to explicit analytical formulas.

Poseidon: Efficient Foundation Models for PDEs

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

FUSE: Fast Unified Simulation and Estimation for PDEs

The joint prediction of continuous fields and statistical estimation of the underlying discrete parameters is a common problem for many physical systems, governed by PDEs. Hitherto, it has been separately addressed by employing operator learning surrogates for field prediction while using simulation-based inference (and its variants) for statistical parameter determination. Here, we argue that solving both problems within the same framework can lead to consistent gains in accuracy and robustness. To this end, We propose a novel and flexible formulation of the operator learning problem that allows jointly predicting continuous quantities and inferring distributions of discrete parameters, and thus amortizing the cost of both the inverse and the surrogate models to a joint pre-training step. We present the capabilities of the proposed methodology for predicting continuous and discrete biomarkers in full-body haemodynamics simulations under different levels of missing information. We also consider a test case for atmospheric large-eddy simulation of a two-dimensional dry cold bubble, where we infer both continuous time-series and information about the systems conditions. We present comparisons against different baselines to showcase significantly increased accuracy in both the inverse and the surrogate tasks.

SmallToLarge (S2L): Scalable Data Selection for Fine-tuning Large Language Models by Summarizing Training Trajectories of Small Models

Despite the effectiveness of data selection for large language models (LLMs) during pretraining and instruction fine-tuning phases, improving data efficiency in supervised fine-tuning (SFT) for specialized domains poses significant challenges due to the complexity of fine-tuning data. To bridge this gap, we introduce an effective and scalable data selection method for SFT, SmallToLarge (S2L), which leverages training trajectories from small models to guide the data selection for larger models. We demonstrate through extensive experiments that S2L significantly improves data efficiency in SFT for mathematical problem-solving, reducing the training data to just 11% of the original MathInstruct dataset (Yue et al., 2023) to match full dataset performance while outperforming state-of-the-art data selection algorithms by an average of 4.7% across 6 in- and out-domain evaluation datasets. Remarkably, selecting only 50K data for SFT, S2L achieves a 32.7% accuracy on the most challenging MATH (Hendrycks et al., 2021) benchmark, improving Phi-2 (Li et al., 2023b) by 16.6%. In clinical text summarization on the MIMIC-III dataset (Johnson et al., 2016), S2L again outperforms training on the full dataset using only 50% of the data. Notably, S2L can perform data selection using a reference model 40x smaller than the target model, proportionally reducing the cost of data selection.

A universal approximation theorem for nonlinear resistive networks

Resistor networks have recently had a surge of interest as substrates for energy-efficient self-learning machines. This work studies the computational capabilities of these resistor networks. We show that electrical networks composed of voltage sources, linear resistors, diodes and voltage-controlled voltage sources (VCVS) can implement any continuous functions. To prove it, we assume that the circuit elements are ideal and that the conductances of variable resistors and the amplification factors of the VCVS's can take arbitrary values -- arbitrarily small or arbitrarily large. The constructive nature of our proof could also inform the design of such self-learning electrical networks.

An operator preconditioning perspective on training in physics-informed machine learning

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.