Active Symbolic Discovery of Ordinary Differential Equations via Phase Portrait Sketching

Discovering Ordinary Differential Equations (ODEs) from trajectory data is a crucial task in AI-driven scientific discovery. Recent methods for symbolic discovery of ODEs primarily rely on fixed training datasets collected a-priori, often leading to suboptimal performance, as observed in our experiments in Figure 1. Inspired by active learning, we explore methods for querying informative trajectory data to evaluate predicted ODEs, where data are obtained by the specified initial conditions of the trajectory. Chaos theory indicates that small changes in the initial conditions of a dynamical system can result in vastly different trajectories, necessitating the maintenance of a large set of initial conditions of the trajectory. To address this challenge, we introduce Active Symbolic Discovery of Ordinary Differential Equations via Phase Portrait Sketching (APPS). Instead of directly selecting individual initial conditions, APPS first identifies an informative region and samples a batch of initial conditions within that region. Compared to traditional active learning methods, APPS eliminates the need for maintaining a large amount of data. Extensive experiments demonstrate that APPS consistently discovers more accurate ODE expressions than baseline methods using passively collected datasets.

Vertical Symbolic Regression via Deep Policy Gradient

Vertical Symbolic Regression (VSR) recently has been proposed to expedite the discovery of symbolic equations with many independent variables from experimental data. VSR reduces the search spaces following the vertical discovery path by building from reduced-form equations involving a subset of independent variables to full-fledged ones. Proved successful by many symbolic regressors, deep neural networks are expected to further scale up VSR. Nevertheless, directly combining VSR with deep neural networks will result in difficulty in passing gradients and other engineering issues. We propose Vertical Symbolic Regression using Deep Policy Gradient (VSR-DPG) and demonstrate that VSR-DPG can recover ground-truth equations involving multiple input variables, significantly beyond both deep reinforcement learning-based approaches and previous VSR variants. Our VSR-DPG models symbolic regression as a sequential decision-making process, in which equations are built from repeated applications of grammar rules. The integrated deep model is trained to maximize a policy gradient objective. Experimental results demonstrate that our VSR-DPG significantly outperforms popular baselines in identifying both algebraic equations and ordinary differential equations on a series of benchmarks.

Vertical Symbolic Regression

Automating scientific discovery has been a grand goal of Artificial Intelligence (AI) and will bring tremendous societal impact. Learning symbolic expressions from experimental data is a vital step in AI-driven scientific discovery. Despite exciting progress, most endeavors have focused on the horizontal discovery paths, i.e., they directly search for the best expression in the full hypothesis space involving all the independent variables. Horizontal paths are challenging due to the exponentially large hypothesis space involving all the independent variables. We propose Vertical Symbolic Regression (VSR) to expedite symbolic regression. The VSR starts by fitting simple expressions involving a few independent variables under controlled experiments where the remaining variables are held constant. It then extends the expressions learned in previous rounds by adding new independent variables and using new control variable experiments allowing these variables to vary. The first few steps in vertical discovery are significantly cheaper than the horizontal path, as their search is in reduced hypothesis spaces involving a small set of variables. As a consequence, vertical discovery has the potential to supercharge state-of-the-art symbolic regression approaches in handling complex equations with many contributing factors. Theoretically, we show that the search space of VSR can be exponentially smaller than that of horizontal approaches when learning a class of expressions. Experimentally, VSR outperforms several baselines in learning symbolic expressions involving many independent variables.

Efficient Learning of PDEs via Taylor Expansion and Sparse Decomposition into Value and Fourier Domains

Accelerating the learning of Partial Differential Equations (PDEs) from experimental data will speed up the pace of scientific discovery. Previous randomized algorithms exploit sparsity in PDE updates for acceleration. However such methods are applicable to a limited class of decomposable PDEs, which have sparse features in the value domain. We propose Reel, which accelerates the learning of PDEs via random projection and has much broader applicability. Reel exploits the sparsity by decomposing dense updates into sparse ones in both the value and frequency domains. This decomposition enables efficient learning when the source of the updates consists of gradually changing terms across large areas (sparse in the frequency domain) in addition to a few rapid updates concentrated in a small set of "interfacial" regions (sparse in the value domain). Random projection is then applied to compress the sparse signals for learning. To expand the model applicability, Taylor series expansion is used in Reel to approximate the nonlinear PDE updates with polynomials in the decomposable form. Theoretically, we derive a constant factor approximation between the projected loss function and the original one with poly-logarithmic number of projected dimensions. Experimentally, we provide empirical evidence that our proposed Reel can lead to faster learning of PDE models (70-98% reduction in training time when the data is compressed to 1% of its original size) with comparable quality as the non-compressed models.