Nithin Chalapathi

Divyam Goel, Nithin Chalapathi, Sanjeev Raja et al.

Inverse problems in partial differential equations (PDEs) involve estimating the physical parameters of a system from observed spatiotemporal solution fields.Neural networks are well-suited for PDE parameter estimation due to their capability to model function-to-function space transformations. While existing benchmarks of machine learning methods for PDEs primarily focus on the forward problem, there are no similar comprehensive studies and benchmark datasets on PDE inverse problems, i.e., mapping solution fields to underlying physical parameters. We fill this gap by introducing PDEInvBench, a comprehensive benchmark dataset consisting of numerical simulations for both time-dependent and time-independent PDEs across a wide range of physical behaviors and parameters. Our dataset includes evaluation splits that assess performance in both in-distribution and various out-of-distribution settings. Using our benchmark dataset, we comprehensively explore the design space of neural networks for PDE inverse problems along three key dimensions: (1) optimization procedures, analyzing the role of supervised, self-supervised, and test-time training objectives on performance, (2) problem representations, where we study the value of architectural choices with different inductive biases and various conditioning strategies, and (3) scaling, which we perform with respect to both model and data size. Our experiments reveal several practical insights: 1) neural networks perform best with a two-stage training procedure: initial supervision with PDE parameters followed by test-time fine-tuning using the PDE residual, 2) incorporating PDE derivatives as input features consistently improves accuracy, and 3) increasing the diversity of initial conditions in the training data yields greater performance gains than expanding the range of PDE parameters. We make our dataset and codebase publicly available.

Nithin Chalapathi, Yiheng Du, Aditi Krishnapriyan

Imposing known physical constraints, such as conservation laws, during neural network training introduces an inductive bias that can improve accuracy, reliability, convergence, and data efficiency for modeling physical dynamics. While such constraints can be softly imposed via loss function penalties, recent advancements in differentiable physics and optimization improve performance by incorporating PDE-constrained optimization as individual layers in neural networks. This enables a stricter adherence to physical constraints. However, imposing hard constraints significantly increases computational and memory costs, especially for complex dynamical systems. This is because it requires solving an optimization problem over a large number of points in a mesh, representing spatial and temporal discretizations, which greatly increases the complexity of the constraint. To address this challenge, we develop a scalable approach to enforce hard physical constraints using Mixture-of-Experts (MoE), which can be used with any neural network architecture. Our approach imposes the constraint over smaller decomposed domains, each of which is solved by an "expert" through differentiable optimization. During training, each expert independently performs a localized backpropagation step by leveraging the implicit function theorem; the independence of each expert allows for parallelization across multiple GPUs. Compared to standard differentiable optimization, our scalable approach achieves greater accuracy in the neural PDE solver setting for predicting the dynamics of challenging non-linear systems. We also improve training stability and require significantly less computation time during both training and inference stages.

Yiheng Du, Nithin Chalapathi, Aditi Krishnapriyan

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a \textit{spectral loss}. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a $10\times$ increase in performance speed.

Youjia Zhou, Nithin Chalapathi, Archit Rathore et al.

The mapper algorithm is a popular tool from topological data analysis for extracting topological summaries of high-dimensional datasets. In this paper, we present Mapper Interactive, a web-based framework for the interactive analysis and visualization of high-dimensional point cloud data. It implements the mapper algorithm in an interactive, scalable, and easily extendable way, thus supporting practical data analysis. In particular, its command-line API can compute mapper graphs for 1 million points of 256 dimensions in about 3 minutes (4 times faster than the vanilla implementation). Its visual interface allows on-the-fly computation and manipulation of the mapper graph based on user-specified parameters and supports the addition of new analysis modules with a few lines of code. Mapper Interactive makes the mapper algorithm accessible to nonspecialists and accelerates topological analytics workflows.

Archit Rathore, Nithin Chalapathi, Sourabh Palande et al.

Deep neural networks such as GoogLeNet, ResNet, and BERT have achieved impressive performance in tasks such as image and text classification. To understand how such performance is achieved, we probe a trained deep neural network by studying neuron activations, i.e., combinations of neuron firings, at various layers of the network in response to a particular input. With a large number of inputs, we aim to obtain a global view of what neurons detect by studying their activations. In particular, we develop visualizations that show the shape of the activation space, the organizational principle behind neuron activations, and the relationships of these activations within a layer. Applying tools from topological data analysis, we present TopoAct, a visual exploration system to study topological summaries of activation vectors. We present exploration scenarios using TopoAct that provide valuable insights into learned representations of neural networks. We expect TopoAct to give a topological perspective that enriches the current toolbox of neural network analysis, and to provide a basis for network architecture diagnosis and data anomaly detection.