The paradigm of differentiable programming has significantly enhanced the scope of machine learning via the judicious use of gradient-based optimization. However, standard differentiable programming methods (such as autodiff) typically require that the machine learning models be differentiable, limiting their applicability. Our goal in this paper is to use a new, principled approach to extend gradient-based optimization to functions well modeled by splines, which encompass a large family of piecewise polynomial models. We derive the form of the (weak) Jacobian of such functions and show that it exhibits a block-sparse structure that can be computed implicitly and efficiently. Overall, we show that leveraging this redesigned Jacobian in the form of a differentiable "layer" in predictive models leads to improved performance in diverse applications such as image segmentation, 3D point cloud reconstruction, and finite element analysis.

Volt-var control (VVC) is the problem of operating power distribution systems within healthy regimes by controlling actuators in power systems. Existing works have mostly adopted the conventional routine of representing the power systems (a graph with tree topology) as vectors to train deep reinforcement learning (RL) policies. We propose a framework that combines RL with graph neural networks and study the benefits and limitations of graph-based policy in the VVC setting. Our results show that graph-based policies converge to the same rewards asymptotically however at a slower rate when compared to vector representation counterpart. We conduct further analysis on the impact of both observations and actions: on the observation end, we examine the robustness of graph-based policy on two typical data acquisition errors in power systems, namely sensor communication failure and measurement misalignment. On the action end, we show that actuators have various impacts on the system, thus using a graph representation induced by power systems topology may not be the optimal choice. In the end, we conduct a case study to demonstrate that the choice of readout function architecture and graph augmentation can further improve training performance and robustness.

We consider the distributed training of large-scale neural networks that serve as PDE solvers producing full field outputs. We specifically consider neural solvers for the generalized 3D Poisson equation over megavoxel domains. A scalable framework is presented that integrates two distinct advances. First, we accelerate training a large model via a method analogous to the multigrid technique used in numerical linear algebra. Here, the network is trained using a hierarchy of increasing resolution inputs in sequence, analogous to the 'V', 'W', 'F', and 'Half-V' cycles used in multigrid approaches. In conjunction with the multi-grid approach, we implement a distributed deep learning framework which significantly reduces the time to solve. We show the scalability of this approach on both GPU (Azure VMs on Cloud) and CPU clusters (PSC Bridges2). This approach is deployed to train a generalized 3D Poisson solver that scales well to predict output full-field solutions up to the resolution of 512x512x512 for a high dimensional family of inputs.

Multivariate time series modeling and prediction problems are abundant in many machine learning application domains. Accurate interpretation of such prediction outcomes from a machine learning model that explicitly captures temporal correlations can significantly benefit the domain experts. In this context, temporal attention has been successfully applied to isolate the important time steps for the input time series. However, in multivariate time series problems, spatial interpretation is also critical to understand the contributions of different variables on the model outputs. We propose a novel deep learning architecture, called spatiotemporal attention mechanism (STAM) for simultaneous learning of the most important time steps and variables. STAM is a causal (i.e., only depends on past inputs and does not use future inputs) and scalable (i.e., scales well with an increase in the number of variables) approach that is comparable to the state-of-the-art models in terms of computational tractability. We demonstrate our models' performance on two popular public datasets and a domain-specific dataset. When compared with the baseline models, the results show that STAM maintains state-of-the-art prediction accuracy while offering the benefit of accurate spatiotemporal interpretability. The learned attention weights are validated from a domain knowledge perspective for these real-world datasets.

We consider the problem of decentralized deep learning where multiple agents collaborate to learn from a distributed dataset. While there exist several decentralized deep learning approaches, the majority consider a central parameter-server topology for aggregating the model parameters from the agents. However, such a topology may be inapplicable in networked systems such as ad-hoc mobile networks, field robotics, and power network systems where direct communication with the central parameter server may be inefficient. In this context, we propose and analyze a novel decentralized deep learning algorithm where the agents interact over a fixed communication topology (without a central server). Our algorithm is based on the heavy-ball acceleration method used in gradient-based optimization. We propose a novel consensus protocol where each agent shares with its neighbors its model parameters as well as gradient-momentum values during the optimization process. We consider both strongly convex and non-convex objective functions and theoretically analyze our algorithm's performance. We present several empirical comparisons with competing decentralized learning methods to demonstrate the efficacy of our approach under different communication topologies.

Recent progress in scientific machine learning (SciML) has opened up the possibility of training novel neural network architectures that solve complex partial differential equations (PDEs). Several (nearly data free) approaches have been recently reported that successfully solve PDEs, with examples including deep feed forward networks, generative networks, and deep encoder-decoder networks. However, practical adoption of these approaches is limited by the difficulty in training these models, especially to make predictions at large output resolutions ($\geq 1024 \times 1024$). Here we report on a software framework for data parallel distributed deep learning that resolves the twin challenges of training these large SciML models - training in reasonable time as well as distributing the storage requirements. Our framework provides several out of the box functionality including (a) loss integrity independent of number of processes, (b) synchronized batch normalization, and (c) distributed higher-order optimization methods. We show excellent scalability of this framework on both cloud as well as HPC clusters, and report on the interplay between bandwidth, network topology and bare metal vs cloud. We deploy this approach to train generative models of sizes hitherto not possible, showing that neural PDE solvers can be viably trained for practical applications. We also demonstrate that distributed higher-order optimization methods are $2-3\times$ faster than stochastic gradient-based methods and provide minimal convergence drift with higher batch-size.

Adoption of machine learning (ML)-enabled cyber-physical systems (CPS) are becoming prevalent in various sectors of modern society such as transportation, industrial, and power grids. Recent studies in deep reinforcement learning (DRL) have demonstrated its benefits in a large variety of data-driven decisions and control applications. As reliance on ML-enabled systems grows, it is imperative to study the performance of these systems under malicious state and actuator attacks. Traditional control systems employ resilient/fault-tolerant controllers that counter these attacks by correcting the system via error observations. However, in some applications, a resilient controller may not be sufficient to avoid a catastrophic failure. Ideally, a robust approach is more useful in these scenarios where a system is inherently robust (by design) to adversarial attacks. While robust control has a long history of development, robust ML is an emerging research area that has already demonstrated its relevance and urgency. However, the majority of robust ML research has focused on perception tasks and not on decision and control tasks, although the ML (specifically RL) models used for control applications are equally vulnerable to adversarial attacks. In this paper, we show that a well-performing DRL agent that is initially susceptible to action space perturbations (e.g. actuator attacks) can be robustified against similar perturbations through adversarial training.

Accurate prediction of crop yield supported by scientific and domain-relevant insights, can help improve agricultural breeding, provide monitoring across diverse climatic conditions and thereby protect against climatic challenges to crop production including erratic rainfall and temperature variations. We used historical performance records from Uniform Soybean Tests (UST) in North America spanning 13 years of data to build a Long Short Term Memory - Recurrent Neural Network based model to dissect and predict genotype response in multiple-environments by leveraging pedigree relatedness measures along with weekly weather parameters. Additionally, for providing explainability of the important time-windows in the growing season, we developed a model based on temporal attention mechanism. The combination of these two models outperformed random forest (RF), LASSO regression and the data-driven USDA model for yield prediction. We deployed this deep learning framework as a 'hypotheses generation tool' to unravel GxExM relationships. Attention-based time series models provide a significant advancement in interpretability of yield prediction models. The insights provided by explainable models are applicable in understanding how plant breeding programs can adapt their approaches for global climate change, for example identification of superior varieties for commercial release, intelligent sampling of testing environments in variety development, and integrating weather parameters for a targeted breeding approach. Using DL models as hypothesis generation tools will enable development of varieties with plasticity response in variable climatic conditions. We envision broad applicability of this approach (via conducting sensitivity analysis and "what-if" scenarios) for soybean and other crop species under different climatic conditions.

We propose a novel discrete-time dynamical system-based framework for achieving adversarial robustness in machine learning models. Our algorithm is originated from robust optimization, which aims to find the saddle point of a min-max optimization problem in the presence of uncertainties. The robust learning problem is formulated as a robust optimization problem, and we introduce a discrete-time algorithm based on a saddle-point dynamical system (SDS) to solve this problem. Under the assumptions that the cost function is convex and uncertainties enter concavely in the robust learning problem, we analytically show that using a diminishing step-size, the stochastic version of our algorithm, SSDS converges asymptotically to the robust optimal solution. The algorithm is deployed for the training of adversarially robust deep neural networks. Although such training involves highly non-convex non-concave robust optimization problems, empirical results show that the algorithm can achieve significant robustness for deep learning. We compare the performance of our SSDS model to other state-of-the-art robust models, e.g., trained using the projected gradient descent (PGD)-training approach. From the empirical results, we find that SSDS training is computationally inexpensive (compared to PGD-training) while achieving comparable performances. SSDS training also helps robust models to maintain a relatively high level of performance for clean data as well as under black-box attacks.

Robustness of Deep Reinforcement Learning (DRL) algorithms towards adversarial attacks in real world applications such as those deployed in cyber-physical systems (CPS) are of increasing concern. Numerous studies have investigated the mechanisms of attacks on the RL agent's state space. Nonetheless, attacks on the RL agent's action space (AS) (corresponding to actuators in engineering systems) are equally perverse; such attacks are relatively less studied in the ML literature. In this work, we first frame the problem as an optimization problem of minimizing the cumulative reward of an RL agent with decoupled constraints as the budget of attack. We propose a white-box Myopic Action Space (MAS) attack algorithm that distributes the attacks across the action space dimensions. Next, we reformulate the optimization problem above with the same objective function, but with a temporally coupled constraint on the attack budget to take into account the approximated dynamics of the agent. This leads to the white-box Look-ahead Action Space (LAS) attack algorithm that distributes the attacks across the action and temporal dimensions. Our results shows that using the same amount of resources, the LAS attack deteriorates the agent's performance significantly more than the MAS attack. This reveals the possibility that with limited resource, an adversary can utilize the agent's dynamics to malevolently craft attacks that causes the agent to fail. Additionally, we leverage these attack strategies as a possible tool to gain insights on the potential vulnerabilities of DRL agents.