Chinmay Datar

Erik Lien Bolager, Iryna Burak, Chinmay Datar et al.

We introduce a probability distribution, combined with an efficient sampling algorithm, for weights and biases of fully-connected neural networks. In a supervised learning context, no iterative optimization or gradient computations of internal network parameters are needed to obtain a trained network. The sampling is based on the idea of random feature models. However, instead of a data-agnostic distribution, e.g., a normal distribution, we use both the input and the output training data to sample shallow and deep networks. We prove that sampled networks are universal approximators. For Barron functions, we show that the $L^2$-approximation error of sampled shallow networks decreases with the square root of the number of neurons. Our sampling scheme is invariant to rigid body transformations and scaling of the input data, which implies many popular pre-processing techniques are not required. In numerical experiments, we demonstrate that sampled networks achieve accuracy comparable to iteratively trained ones, but can be constructed orders of magnitude faster. Our test cases involve a classification benchmark from OpenML, sampling of neural operators to represent maps in function spaces, and transfer learning using well-known architectures.

Chinmay Datar, Taniya Kapoor, Abhishek Chandra et al.

Solving time-dependent Partial Differential Equations (PDEs) is one of the most critical problems in computational science. While Physics-Informed Neural Networks (PINNs) offer a promising framework for approximating PDE solutions, their accuracy and training speed are limited by two core barriers: gradient-descent-based iterative optimization over complex loss landscapes and non-causal treatment of time as an extra spatial dimension. We present Frozen-PINN, a novel PINN based on the principle of space-time separation that leverages random features instead of training with gradient descent, and incorporates temporal causality by construction. On eight PDE benchmarks, including challenges such as extreme advection speeds, shocks, and high dimensionality, Frozen-PINNs achieve superior training efficiency and accuracy over state-of-the-art PINNs, often by several orders of magnitude. Our work addresses longstanding training and accuracy bottlenecks of PINNs, delivering quickly trainable, highly accurate, and inherently causal PDE solvers, a combination that prior methods could not realize. Our approach challenges the reliance of PINNs on stochastic gradient-descent-based methods and specialized hardware, leading to a paradigm shift in PINN training and providing a challenging benchmark for the community.

Atamert Rahma, Chinmay Datar, Ana Cukarska et al.

Learning dynamical systems that respect physical symmetries and constraints remains a fundamental challenge in data-driven modeling. Integrating physical laws with graph neural networks facilitates principled modeling of complex N-body dynamics and yields accurate and permutation-invariant models. However, training graph neural networks with iterative, gradient-descent-based optimization algorithms (e.g., Adam, RMSProp, LBFGS) often leads to slow training, especially for large, complex systems. In comparison to 15 different optimizers, we demonstrate that Hamiltonian Graph Networks (HGN) can be trained 150-600x faster - but with comparable accuracy - by replacing iterative optimization with random feature-based parameter construction. We show robust performance in diverse simulations, including N-body mass-spring and molecular dynamics systems in up to dimensions and 10,000 particles with different geometries, while retaining essential physical invariances with respect to permutation, rotation, and translation. Our proposed approach is benchmarked using a NeurIPS 2022 Datasets and Benchmarks Track publication to further demonstrate its versatility. We reveal that even when trained on minimal 8-node systems, the model can generalize in a zero-shot manner to systems as large as 4096 nodes without retraining. Our work challenges the dominance of iterative gradient-descent-based optimization algorithms for training neural network models for physical systems.

Atamert Rahma, Chinmay Datar, Felix Dietrich

Neural networks that synergistically integrate data and physical laws offer great promise in modeling dynamical systems. However, iterative gradient-based optimization of network parameters is often computationally expensive and suffers from slow convergence. In this work, we present a backpropagation-free algorithm to accelerate the training of neural networks for approximating Hamiltonian systems through data-agnostic and data-driven algorithms. We empirically show that data-driven sampling of the network parameters outperforms data-agnostic sampling or the traditional gradient-based iterative optimization of the network parameters when approximating functions with steep gradients or wide input domains. We demonstrate that our approach is more than 100 times faster with CPUs than the traditionally trained Hamiltonian Neural Networks using gradient-based iterative optimization and is more than four orders of magnitude accurate in chaotic examples, including the Hénon-Heiles system.

Chinmay Datar, Adwait Datar, Felix Dietrich et al.

Discovering a suitable neural network architecture for modeling complex dynamical systems poses a formidable challenge, often involving extensive trial and error and navigation through a high-dimensional hyper-parameter space. In this paper, we discuss a systematic approach to constructing neural architectures for modeling a subclass of dynamical systems, namely, Linear Time-Invariant (LTI) systems. We use a variant of continuous-time neural networks in which the output of each neuron evolves continuously as a solution of a first-order or second-order Ordinary Differential Equation (ODE). Instead of deriving the network architecture and parameters from data, we propose a gradient-free algorithm to compute sparse architecture and network parameters directly from the given LTI system, leveraging its properties. We bring forth a novel neural architecture paradigm featuring horizontal hidden layers and provide insights into why employing conventional neural architectures with vertical hidden layers may not be favorable. We also provide an upper bound on the numerical errors of our neural networks. Finally, we demonstrate the high accuracy of our constructed networks on three numerical examples.