Source separation involves the ill-posed problem of retrieving a set of source signals that have been observed through a mixing operator. Solving this problem requires prior knowledge, which is commonly incorporated by imposing regularity conditions on the source signals, or implicitly learned through supervised or unsupervised methods from existing data. While data-driven methods have shown great promise in source separation, they often require large amounts of data, which rarely exists in planetary space missions. To address this challenge, we propose an unsupervised source separation scheme for domains with limited data access that involves solving an optimization problem in the wavelet scattering covariance representation space$\unicode{x2014}$an interpretable, low-dimensional representation of stationary processes. We present a real-data example in which we remove transient, thermally-induced microtilts$\unicode{x2014}$known as glitches$\unicode{x2014}$from data recorded by a seismometer during NASA's InSight mission on Mars. Thanks to the wavelet scattering covariances' ability to capture non-Gaussian properties of stochastic processes, we are able to separate glitches using only a few glitch-free data snippets.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

Inverse problems, i.e., estimating parameters of physical models from experimental data, are ubiquitous in science and engineering. The Bayesian formulation is the gold standard because it alleviates ill-posedness issues and quantifies epistemic uncertainty. Since analytical posteriors are not typically available, one resorts to Markov chain Monte Carlo sampling or approximate variational inference. However, inference needs to be rerun from scratch for each new set of data. This drawback limits the applicability of the Bayesian formulation to real-time settings, e.g., health monitoring of engineered systems, and medical diagnosis. The objective of this paper is to develop a methodology that enables real-time inference by learning the Bayesian inverse map, i.e., the map from data to posteriors. Our approach is as follows. We represent the posterior distribution using a parameterization based on deep neural networks. Next, we learn the network parameters by amortized variational inference method which involves maximizing the expectation of evidence lower bound over all possible datasets compatible with the model. We demonstrate our approach by solving examples a set of benchmark problems from science and engineering. Our results show that the posterior estimates of our approach are in agreement with the corresponding ground truth obtained by Markov chain Monte Carlo. Once trained, our approach provides the posterior parameters of observation just at the cost of a forward pass of the neural network.

The accelerated deployment of service robots have spawned a number of algorithm variations to better handle real-world conditions. Many local trajectory planning techniques have been deployed on practical robot systems successfully. While most formulations of Dynamic Window Approach and Model Predictive Control can progress along paths and optimize for additional criteria, the use of pure path tracking algorithms is still commonplace. Decades later, Pure Pursuit and its variants continues to be one of the most commonly utilized classes of local trajectory planners. However, few Pure Pursuit variants have been proposed with schema for variable linear velocities - they either assume a constant velocity or fails to address the point at all. This paper presents a variant of Pure Pursuit designed with additional heuristics to regulate linear velocities, built atop the existing Adaptive variant. The Regulated Pure Pursuit algorithm makes incremental improvements on state of the art by adjusting linear velocities with particular focus on safety in constrained and partially observable spaces commonly negotiated by deployed robots. We present experiments with the Regulated Pure Pursuit algorithm on industrial-grade service robots. We also provide a high-quality reference implementation that is freely included ROS 2 Nav2 framework at https://github.com/ros-planning/navigation2 for fast evaluation.

We propose a novel machine learning framework for solving optimization problems governed by large-scale partial differential equations (PDEs) with high-dimensional random parameters. Such optimization under uncertainty (OUU) problems may be computational prohibitive using classical methods, particularly when a large number of samples is needed to evaluate risk measures at every iteration of an optimization algorithm, where each sample requires the solution of an expensive-to-solve PDE. To address this challenge, we propose a new neural operator approximation of the PDE solution operator that has the combined merits of (1) accurate approximation of not only the map from the joint inputs of random parameters and optimization variables to the PDE state, but also its derivative with respect to the optimization variables, (2) efficient construction of the neural network using reduced basis architectures that are scalable to high-dimensional OUU problems, and (3) requiring only a limited number of training data to achieve high accuracy for both the PDE solution and the OUU solution. We refer to such neural operators as multi-input reduced basis derivative informed neural operators (MR-DINOs). We demonstrate the accuracy and efficiency our approach through several numerical experiments, i.e. the risk-averse control of a semilinear elliptic PDE and the steady state Navier--Stokes equations in two and three spatial dimensions, each involving random field inputs. Across the examples, MR-DINOs offer $10^{3}$--$10^{7} \times$ reductions in execution time, and are able to produce OUU solutions of comparable accuracies to those from standard PDE based solutions while being over $10 \times$ more cost-efficient after factoring in the cost of construction.

The main contribution of this MS Thesis is centered around taking steps towards successful multi-modal demonstrations using Northeastern's legged-aerial robot, Husky Carbon. This work discusses the challenges involved in achieving multi-modal locomotion such as trotting-hovering and thruster-assisted incline walking and reports progress made towards overcoming these challenges. Animals like birds use a combination of legged and aerial mobility, as seen in Chukars' wing-assisted incline running (WAIR), to achieve multi-modal locomotion. Chukars use forces generated by their flapping wings to manipulate ground contact forces and traverse steep slopes and overhangs. Husky's design takes inspiration from birds such as Chukars. This MS thesis presentation outlines the mechanical and electrical details of Husky's legged and aerial units. The thesis presents simulated incline walking using a high-fidelity model of the Husky Carbon over steep slopes of up to 45 degrees.

We examine online safe multi-agent reinforcement learning using constrained Markov games in which agents compete by maximizing their expected total rewards under a constraint on expected total utilities. Our focus is confined to an episodic two-player zero-sum constrained Markov game with independent transition functions that are unknown to agents, adversarial reward functions, and stochastic utility functions. For such a Markov game, we employ an approach based on the occupancy measure to formulate it as an online constrained saddle-point problem with an explicit constraint. We extend the Lagrange multiplier method in constrained optimization to handle the constraint by creating a generalized Lagrangian with minimax decision primal variables and a dual variable. Next, we develop an upper confidence reinforcement learning algorithm to solve this Lagrangian problem while balancing exploration and exploitation. Our algorithm updates the minimax decision primal variables via online mirror descent and the dual variable via projected gradient step and we prove that it enjoys sublinear rate $ O((|X|+|Y|) L \sqrt{T(|A|+|B|)}))$ for both regret and constraint violation after playing $T$ episodes of the game. Here, $L$ is the horizon of each episode, $(|X|,|A|)$ and $(|Y|,|B|)$ are the state/action space sizes of the min-player and the max-player, respectively. To the best of our knowledge, we provide the first provably efficient online safe reinforcement learning algorithm in constrained Markov games.

The recent surge of interest in physics-informed neural network (PINN) methods has led to a wave of studies that attest to their potential for solving partial differential equations (PDEs) and predicting the dynamics of physical systems. However, the predictive limitations of PINNs have not been thoroughly investigated. We look at the flow around a 2D cylinder and find that data-free PINNs are unable to predict vortex shedding. Data-driven PINN exhibits vortex shedding only while the training data (from a traditional CFD solver) is available, but reverts to the steady state solution when the data flow stops. We conducted dynamic mode decomposition and analyze the Koopman modes in the solutions obtained with PINNs versus a traditional fluid solver (PetIBM). The distribution of the Koopman eigenvalues on the complex plane suggests that PINN is numerically dispersive and diffusive. The PINN method reverts to the steady solution possibly as a consequence of spectral bias. This case study reaises concerns about the ability of PINNs to predict flows with instabilities, specifically vortex shedding. Our computational study supports the need for more theoretical work to analyze the numerical properties of PINN methods. The results in this paper are transparent and reproducible, with all data and code available in public repositories and persistent archives; links are provided in the paper repository at \url{https://github.com/barbagroup/jcs_paper_pinn}, and a Reproducibility Statement within the paper.

Imitation Learning (IL) has been increasingly employed to generate computationally efficient policies from task-relevant demonstrations provided by Model Predictive Control (MPC). However, commonly employed IL methods are often data- and computationally-inefficient, as they require a large number of MPC demonstrations, resulting in long training times, and they produce policies with limited robustness to disturbances not experienced during training. In this work, we propose an IL strategy to efficiently compress a computationally expensive MPC into a Deep Neural Network (DNN) policy that is robust to previously unseen disturbances. By using a robust variant of the MPC, called Robust Tube MPC (RTMPC), and leveraging properties from the controller, we introduce a computationally-efficient Data Aggregation (DA) method that enables a significant reduction of the number of MPC demonstrations and training time required to generate a robust policy. Our approach opens the possibility of zero-shot transfer of a policy trained from a single MPC demonstration collected in a nominal domain, such as a simulation or a robot in a lab/controlled environment, to a new domain with previously-unseen bounded model errors/perturbations. Numerical and experimental evaluations performed using linear and nonlinear MPC for agile flight on a multirotor show that our method outperforms strategies commonly employed in IL (such as DAgger and DR) in terms of demonstration-efficiency, training time, and robustness to perturbations unseen during training.

For prediction and real-time control tasks, machine-learning (ML)-based digital twins are frequently employed. However, while these models are typically accurate, they are custom-designed for individual systems, making system-to-system (S2S) transferability difficult. This occurs even when substantial similarities exist in the process dynamics across different chemical systems. To address this challenge, we developed a novel time-series-transformer (TST) framework that exploits the powerful transfer learning capabilities inherent in transformer algorithms. This was demonstrated using readily available process data obtained from different crystallizers operating under various operational scenarios. Using this extensive dataset, we trained a TST model (CrystalGPT) to exhibit remarkable S2S transferability not only across all pre-established systems, but also to an unencountered system. CrystalGPT achieved a cumulative error across all systems, which is eight times superior to that of existing ML models. Additionally, we coupled CrystalGPT with a predictive controller to reduce the variance in setpoint tracking to just 1%.