This paper addresses the problem of temperature and airflow regulation for a large-scale data center and considers how a data-driven, model-based approach using Reinforcement Learning (RL) might improve operational efficiency relative to the existing approach of hand-crafted PID controllers. Existing controllers in large-scale data centers tend to be simple, conservative and hand-tuned to physical equipment layouts and configurations. Safety constraints and a low tolerance for performance degradation and equipment damage impose additional constraints. The authors use model-predictive control (MPC) to learn a linear model of the data center dynamics (a LQ controller) using safe, random exploration, starting with little or no prior knowledge. They then determine the control actions at each time step by optimizing the cost of the model-predicted trajectories, ensuring to re-optimize at each time step.

Integrated energy systems (IESs) are complex systems consisting of diverse operating units spanning multiple domains. To address its operational challenges, we propose a physics-informed hybrid time-series neural network (NN) surrogate to predict the dynamic performance of IESs across multiple time scales. This neural network-based modeling approach develops time-series multi-layer perceptrons (MLPs) for the operating units and integrates them with prior process knowledge about system structure and fundamental dynamics. This integration forms three hybrid NNs (long-term, slow, and fast MLPs) that predict the entire system dynamics across multiple time scales. Leveraging these MLPs, we design an NN-based scheduler and an NN-based economic model predictive control (NEMPC) framework to meet global operational requirements: rapid electrical power responsiveness to operators requests, adequate cooling supply to customers, and increased system profitability, while addressing the dynamic time-scale multiplicity present in IESs. The proposed day-ahead scheduler is formulated using the ReLU network-based MLP, which effectively represents IES performance under a broad range of conditions from a long-term perspective. The scheduler is then exactly recast into a mixed-integer linear programming problem for efficient evaluation. The real-time NEMPC, based on slow and fast MLPs, comprises two sequential distributed control agents: a slow NEMPC for the cooling-dominant subsystem with slower transient responses and a fast NEMPC for the power-dominant subsystem with faster responses. Extensive simulations demonstrate that the developed scheduler and NEMPC schemes outperform their respective benchmark scheduler and controller by about 25% and 40%. Together, they enhance overall system performance by over 70% compared to benchmark approaches.

Model predictive control (MPC) is a powerful tool for controlling complex nonlinear systems under constraints, but often struggles with model uncertainties and the design of suitable cost functions. To address these challenges, we discuss an approach that integrates MPC with safe Bayesian optimization to optimize long-term closed-loop performance despite significant model-plant mismatches. By parameterizing the MPC stage cost function using a radial basis function network, we employ Bayesian optimization as a multi-episode learning strategy to tune the controller without relying on precise system models. This method mitigates conservativeness introduced by overly cautious soft constraints in the MPC cost function and provides probabilistic safety guarantees during learning, ensuring that safety-critical constraints are met with high probability. As a practical application, we apply our approach to fast charging of lithium-ion batteries, a challenging task due to the complicated battery dynamics and strict safety requirements, subject to the requirement to be implementable in real time. Simulation results demonstrate that, in the context of model-plant mismatch, our method reduces charging times compared to traditional MPC methods while maintaining safety. This work extends previous research by emphasizing closed-loop constraint satisfaction and offers a promising solution for enhancing performance in systems where model uncertainties and safety are critical concerns.

Learning complex robot behavior through interactions with the environment necessitates principled exploration. Effective strategies should prioritize exploring regions of the state-action space that maximize rewards, with optimistic exploration emerging as a promising direction aligned with this idea and enabling sample-efficient reinforcement learning. However, existing methods overlook a crucial aspect: the need for optimism to be informed by a belief connecting the reward and state. To address this, we propose a practical, theoretically grounded approach to optimistic exploration based on Thompson sampling. Our model structure is the first that allows for reasoning about joint uncertainty over transitions and rewards. We apply our method on a set of MuJoCo and VMAS continuous control tasks. Our experiments demonstrate that optimistic exploration significantly accelerates learning in environments with sparse rewards, action penalties, and difficult-to-explore regions. Furthermore, we provide insights into when optimism is beneficial and emphasize the critical role of model uncertainty in guiding exploration.

We propose Diffusion Model Predictive Control (D-MPC), a novel MPC approach that learns a multi-step action proposal and a multi-step dynamics model, both using diffusion models, and combines them for use in online MPC. On the popular D4RL benchmark, we show performance that is significantly better than existing model-based offline planning methods using MPC and competitive with state-of-the-art (SOTA) model-based and model-free reinforcement learning methods. We additionally illustrate D-MPC's ability to optimize novel reward functions at run time and adapt to novel dynamics, and highlight its advantages compared to existing diffusion-based planning baselines.

Weather forecasting has seen a shift in methods from numerical simulations to data-driven systems. While initial research in the area focused on deterministic forecasting, recent works have used diffusion models to produce skillful ensemble forecasts. These models are trained on a single forecasting step and rolled out autoregressively. However, they are computationally expensive and accumulate errors for high temporal resolution due to the many rollout steps. We address these limitations with Continuous Ensemble Forecasting, a novel and flexible method for sampling ensemble forecasts in diffusion models. The method can generate temporally consistent ensemble trajectories completely in parallel, with no autoregressive steps. Continuous Ensemble Forecasting can also be combined with autoregressive rollouts to yield forecasts at an arbitrary fine temporal resolution without sacrificing accuracy. We demonstrate that the method achieves competitive results for global weather forecasting with good probabilistic properties. Forecasting of physical systems over both space and time is a crucial problem with plenty of realworld applications, including in the earth sciences, transportation, and energy systems. A prime example of this is weather forecasting, which billions of people depend on daily to plan their activities. Weather forecasting is also crucial for making informed decisions in areas such as agriculture, renewable energy production, and safeguarding communities against extreme weather events.

This manuscript details an architecture and training methodology for a data-driven framework aimed at detecting, identifying, and quantifying damage in the propeller blades of multirotor Unmanned Aerial Vehicles. By substituting one propeller with a damaged counterpart-encompassing three distinct damage types of varying severity-real flight data was collected. This data was then used to train a composite model, comprising both classifiers and neural networks, capable of accurately identifying the type of failure, estimating damage severity, and pinpointing the affected rotor. The data employed for this analysis was exclusively sourced from inertial measurements and control command inputs, ensuring adaptability across diverse multirotor vehicle platforms.

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. To address this limitation, we propose a novel Riemannian flow matching framework that reduces the dimensionality of the problem by treating the metal nodes and organic linkers as rigid bodies, capitalizing on the inherent modularity of MOFs. Metal-organic frameworks (MOFs) are a class of crystalline materials that have recently received significant attention for their broad range of applications, including gas storage (Li et al., 2018), gas separations (Qian et al., 2020), catalysis (Lee et al., 2009), drug delivery (Horcajada et al., 2012), sensing (Kreno et al., 2012), and water purification (Haque et al., 2011). They are particularly valued for their permanent porosity, high stability, and remarkable versatility due to their tunable structures. In particular, MOFs are tunable by adjusting their building blocks, i.e., metal nodes and organic linkers, to modify pore size, shape, and chemical characteristics to suit specific applications (Wang et al., 2013). Consequently, there is a growing interest in developing automated approaches to designing and simulating MOFs using computational algorithms. Crystal structure prediction (CSP) is a task of central importance for automated MOF design and simulation.

The framework enables the study of "what-if" scenarios, system optimizations, and virtual prototyping of future systems. Using Frontier as a case study, we demonstrate the framework's capabilities by replaying six months of system telemetry for systematic verification and validation. Such a comprehensive analysis of a liquid-cooled ex-ascale supercomputer is the first of its kind. ExaDigiT elucidates complex transient cooling system dynamics, runs synthetic or real workloads, and predicts energy losses due to rectification and voltage conversion. Throughout our paper, we present lessons learned to benefit HPC practitioners developing similar digital twins. We envision the digital twin will be a key enabler for sustainable, energy-efficient supercomputing.

The precise and safe control of heavy material handling machines presents numerous challenges due to the hard-to-model hydraulically actuated joints and the need for collision-free trajectory planning with a free-swinging end-effector tool. In this work, we propose an RL-based controller that commands the cabin joint and the arm simultaneously. It is trained in a simulation combining data-driven modeling techniques with first-principles modeling. On the one hand, we employ a neural network model to capture the highly nonlinear dynamics of the upper carriage turn hydraulic motor, incorporating explicit pressure prediction to handle delays better. On the other hand, we model the arm as velocity-controllable and the free-swinging end-effector tool as a damped pendulum using first principles. This combined model enhances our simulation environment, enabling the training of RL controllers that can be directly transferred to the real machine. Designed to reach steady-state Cartesian targets, the RL controller learns to leverage the hydraulic dynamics to improve accuracy, maintain high speeds, and minimize end-effector tool oscillations. Our controller, tested on a mid-size prototype material handler, is more accurate than an inexperienced operator and causes fewer tool oscillations. It demonstrates competitive performance even compared to an experienced professional driver.