Multi-fidelity Gaussian process surrogate modeling for regression problems in physics

One of the main challenges in surrogate modeling is the limited availability of data due to resource constraints associated with computationally expensive simulations. Multi-fidelity methods provide a solution by chaining models in a hierarchy with increasing fidelity, associated with lower error, but increasing cost. In this paper, we compare different multi-fidelity methods employed in constructing Gaussian process surrogates for regression. Non-linear autoregressive methods in the existing literature are primarily confined to two-fidelity models, and we extend these methods to handle more than two levels of fidelity. Additionally, we propose enhancements for an existing method incorporating delay terms by introducing a structured kernel. We demonstrate the performance of these methods across various academic and real-world scenarios. Our findings reveal that multi-fidelity methods generally have a smaller prediction error for the same computational cost as compared to the single-fidelity method, although their effectiveness varies across different scenarios.

Systematic construction of continuous-time neural networks for linear dynamical systems

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.

Gappy local conformal auto-encoders for heterogeneous data fusion: in praise of rigidity

Fusing measurements from multiple, heterogeneous, partial sources, observing a common object or process, poses challenges due to the increasing availability of numbers and types of sensors. In this work we propose, implement and validate an end-to-end computational pipeline in the form of a multiple-auto-encoder neural network architecture for this task. The inputs to the pipeline are several sets of partial observations, and the result is a globally consistent latent space, harmonizing (rigidifying, fusing) all measurements. The key enabler is the availability of multiple slightly perturbed measurements of each instance:, local measurement, "bursts", that allows us to estimate the local distortion induced by each instrument. We demonstrate the approach in a sequence of examples, starting with simple two-dimensional data sets and proceeding to a Wi-Fi localization problem and to the solution of a "dynamical puzzle" arising in spatio-temporal observations of the solutions of Partial Differential Equations.

Sampling weights of deep neural networks

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 of the supervised learning problem to sample both shallow and deep networks. We prove that the sampled networks we construct are universal approximators. We also show that our sampling scheme is invariant to rigid body transformations and scaling of the input data. This implies many popular pre-processing techniques are no longer required. 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. In numerical experiments, we demonstrate that sampled networks achieve comparable accuracy as 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.

Data-driven modelling of brain activity using neural networks, Diffusion Maps, and the Koopman operator

We propose a machine-learning approach to model long-term out-of-sample dynamics of brain activity from task-dependent fMRI data. Our approach is a three stage one. First, we exploit Diffusion maps (DMs) to discover a set of variables that parametrize the low-dimensional manifold on which the emergent high-dimensional fMRI time series evolve. Then, we construct reduced-order-models (ROMs) on the embedded manifold via two techniques: Feedforward Neural Networks (FNNs) and the Koopman operator. Finally, for predicting the out-of-sample long-term dynamics of brain activity in the ambient fMRI space, we solve the pre-image problem coupling DMs with Geometric Harmonics (GH) when using FNNs and the Koopman modes per se. For our illustrations, we have assessed the performance of the two proposed schemes using a benchmark fMRI dataset with recordings during a visuo-motor task. The results suggest that just a few (for the particular task, five) non-linear coordinates of the high-dimensional fMRI time series provide a good basis for modelling and out-of-sample prediction of the brain activity. Furthermore, we show that the proposed approaches outperform the one-step ahead predictions of the naive random walk model, which, in contrast to our scheme, relies on the knowledge of the signals in the previous time step. Importantly, we show that the proposed Koopman operator approach provides, for any practical purposes, equivalent results to the FNN-GH approach, thus bypassing the need to train a non-linear map and to use GH to extrapolate predictions in the ambient fMRI space; one can use instead the low-frequency truncation of the DMs function space of L^2-integrable functions, to predict the entire list of coordinate functions in the fMRI space and to solve the pre-image problem.

A Recursively Recurrent Neural Network (R2N2) Architecture for Learning Iterative Algorithms

Meta-learning of numerical algorithms for a given task consist of the data-driven identification and adaptation of an algorithmic structure and the associated hyperparameters. To limit the complexity of the meta-learning problem, neural architectures with a certain inductive bias towards favorable algorithmic structures can, and should, be used. We generalize our previously introduced Runge-Kutta neural network to a recursively recurrent neural network (R2N2) superstructure for the design of customized iterative algorithms. In contrast to off-the-shelf deep learning approaches, it features a distinct division into modules for generation of information and for the subsequent assembly of this information towards a solution. Local information in the form of a subspace is generated by subordinate, inner, iterations of recurrent function evaluations starting at the current outer iterate. The update to the next outer iterate is computed as a linear combination of these evaluations, reducing the residual in this space, and constitutes the output of the network. We demonstrate that regular training of the weight parameters inside the proposed superstructure on input/output data of various computational problem classes yields iterations similar to Krylov solvers for linear equation systems, Newton-Krylov solvers for nonlinear equation systems, and Runge-Kutta integrators for ordinary differential equations. Due to its modularity, the superstructure can be readily extended with functionalities needed to represent more general classes of iterative algorithms traditionally based on Taylor series expansions.

Safe Policy Improvement Approaches and their Limitations

Safe Policy Improvement (SPI) is an important technique for offline reinforcement learning in safety critical applications as it improves the behavior policy with a high probability. We classify various SPI approaches from the literature into two groups, based on how they utilize the uncertainty of state-action pairs. Focusing on the Soft-SPIBB (Safe Policy Improvement with Soft Baseline Bootstrapping) algorithms, we show that their claim of being provably safe does not hold. Based on this finding, we develop adaptations, the Adv-Soft-SPIBB algorithms, and show that they are provably safe. A heuristic adaptation, Lower-Approx-Soft-SPIBB, yields the best performance among all SPIBB algorithms in extensive experiments on two benchmarks. We also check the safety guarantees of the provably safe algorithms and show that huge amounts of data are necessary such that the safety bounds become useful in practice.

Learning Effective SDEs from Brownian Dynamics Simulations of Colloidal Particles

We construct a reduced, data-driven, parameter dependent effective Stochastic Differential Equation (eSDE) for electric-field mediated colloidal crystallization using data obtained from Brownian Dynamics Simulations. We use Diffusion Maps (a manifold learning algorithm) to identify a set of useful latent observables. In this latent space we identify an eSDE using a deep learning architecture inspired by numerical stochastic integrators and compare it with the traditional Kramers-Moyal expansion estimation. We show that the obtained variables and the learned dynamics accurately encode the physics of the Brownian Dynamic Simulations. We further illustrate that our reduced model captures the dynamics of corresponding experimental data. Our dimension reduction/reduced model identification approach can be easily ported to a broad class of particle systems dynamics experiments/models.

Double Diffusion Maps and their Latent Harmonics for Scientific Computations in Latent Space

We introduce a data-driven approach to building reduced dynamical models through manifold learning; the reduced latent space is discovered using Diffusion Maps (a manifold learning technique) on time series data. A second round of Diffusion Maps on those latent coordinates allows the approximation of the reduced dynamical models. This second round enables mapping the latent space coordinates back to the full ambient space (what is called lifting); it also enables the approximation of full state functions of interest in terms of the reduced coordinates. In our work, we develop and test three different reduced numerical simulation methodologies, either through pre-tabulation in the latent space and integration on the fly or by going back and forth between the ambient space and the latent space. The data-driven latent space simulation results, based on the three different approaches, are validated through (a) the latent space observation of the full simulation through the Nystr\"om Extension formula, or through (b) lifting the reduced trajectory back to the full ambient space, via Latent Harmonics. Latent space modeling often involves additional regularization to favor certain properties of the space over others, and the mapping back to the ambient space is then constructed mostly independently from these properties; here, we use the same data-driven approach to construct the latent space and then map back to the ambient space.

Safe Policy Improvement Approaches on Discrete Markov Decision Processes

Safe Policy Improvement (SPI) aims at provable guarantees that a learned policy is at least approximately as good as a given baseline policy. Building on SPI with Soft Baseline Bootstrapping (Soft-SPIBB) by Nadjahi et al., we identify theoretical issues in their approach, provide a corrected theory, and derive a new algorithm that is provably safe on finite Markov Decision Processes (MDP). Additionally, we provide a heuristic algorithm that exhibits the best performance among many state of the art SPI algorithms on two different benchmarks. Furthermore, we introduce a taxonomy of SPI algorithms and empirically show an interesting property of two classes of SPI algorithms: while the mean performance of algorithms that incorporate the uncertainty as a penalty on the action-value is higher, actively restricting the set of policies more consistently produces good policies and is, thus, safer.