Daily Papers

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations, offering a lower computational cost and higher accuracy. Yet, those approaches still suffer from a lack of generalization and extrapolation beyond the training data, which is however critical to projecting climate change or unobserved regimes of turbulence. Here we show that a multi-fidelity approach, which integrates datasets of different accuracy and abundance, can provide the best of both worlds: the capacity to extrapolate leveraging the physically-based parameterization and a higher accuracy using the machine-learning-based parameterizations. In an application to climate modeling, the multi-fidelity framework yields more accurate climate projections without requiring major increase in computational resources. Our multi-fidelity randomized prior networks (MF-RPNs) combine physical parameterization data as low-fidelity and storm-resolving historical run's data as high-fidelity. To extrapolate beyond the training data, the MF-RPNs are tested on high-fidelity warming scenarios, +4K, data. We show the MF-RPN's capacity to return much more skillful predictions compared to either low- or high-fidelity (historical data) simulations trained only on one regime while providing trustworthy uncertainty quantification across a wide range of scenarios. Our approach paves the way for the use of machine-learning based methods that can optimally leverage historical observations or high-fidelity simulations and extrapolate to unseen regimes such as climate change.

We present a method for parametrizing sub-grid processes in the Shallow Water equations. We define coarse variables and local spatial averages and use a feed-forward neural network to learn sub-grid fluxes. Our method results in a local parametrization that uses a four-point computational stencil, which has several advantages over globally coupled parametrizations. We demonstrate numerically that our method improves energy balance in long-term turbulent simulations and also accurately reproduces individual solutions. The neural network parametrization can be easily combined with flux limiting to reduce oscillations near shocks. More importantly, our method provides reliable parametrizations, even in dynamical regimes that are not included in the training data.

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs). Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the "single-column approximation" which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

Global climate models parameterize a range of atmospheric-oceanic processes like gravity waves, clouds, moist convection, and turbulence that cannot be sufficiently resolved. These subgrid-scale closures for unresolved processes are a leading source of model uncertainty. Here, we present a new approach to developing machine learning parameterizations of small-scale climate processes by fine-tuning a pre-trained AI foundation model (FM). FMs are largely unexplored in climate research. A pre-trained encoder-decoder from a 2.3 billion parameter FM (NASA and IBM Research's Prithvi WxC) -- which contains a latent probabilistic representation of atmospheric evolution -- is fine-tuned (or reused) to create a deep learning parameterization for atmospheric gravity waves (GWs). The parameterization captures GW effects for a coarse-resolution climate model by learning the fluxes from an atmospheric reanalysis with 10 times finer resolution. A comparison of monthly averages and instantaneous evolution with a machine learning model baseline (an Attention U-Net) reveals superior predictive performance of the FM parameterization throughout the atmosphere, even in regions excluded from pre-training. This performance boost is quantified using the Hellinger distance, which is 0.11 for the baseline and 0.06 for the fine-tuned model. Our findings emphasize the versatility and reusability of FMs, which could be used to accomplish a range of atmosphere- and climate-related applications, leading the way for the creation of observations-driven and physically accurate parameterizations for more earth-system processes.

We introduce the Series-Parallel Workflow Decomposition (SP\-WD) heuristic algorithm for the Workflow Scheduling Problem (WSP) decomposition. We demonstrate that the SPWD algorithm facilitates the scheduling of large WSP instances with the hybrid D-Wave Constrained Quadratic Model solver, enabling the scheduling of instances that would otherwise exceed its capacity limitations. We also describe the accompanying execution environment used to obtain the results of the experiments with real-life workflow instances available in the WfCommons standardization initiative repository.

We describe MGARD, a software providing MultiGrid Adaptive Reduction for floating-point scientific data on structured and unstructured grids. With exceptional data compression capability and precise error control, MGARD addresses a wide range of requirements, including storage reduction, high-performance I/O, and in-situ data analysis. It features a unified application programming interface (API) that seamlessly operates across diverse computing architectures. MGARD has been optimized with highly-tuned GPU kernels and efficient memory and device management mechanisms, ensuring scalable and rapid operations.

Time domain simulation, i.e., modeling the system's evolution over time, is a crucial tool for studying and enhancing power system stability and dynamic performance. However, these simulations become computationally intractable for renewable-penetrated grids, due to the small simulation time step required to capture renewable energy resources' ultra-fast dynamic phenomena in the range of 1-50 microseconds. This creates a critical need for solutions that are both fast and scalable, posing a major barrier for the stable integration of renewable energy resources and thus climate change mitigation. This paper explores operator learning, a family of machine learning methods that learn mappings between functions, as a surrogate model for these costly simulations. The paper investigates, for the first time, the fundamental concept of simulation time step-invariance, which enables models trained on coarse time steps to generalize to fine-resolution dynamics. Three operator learning methods are benchmarked on a simple test system that, while not incorporating practical complexities of renewable-penetrated grids, serves as a first proof-of-concept to demonstrate the viability of time step-invariance. Models are evaluated on (i) zero-shot super-resolution, where training is performed on a coarse simulation time step and inference is performed at super-resolution, and (ii) generalization between stable and unstable dynamic regimes. This work addresses a key challenge in the integration of renewable energy for the mitigation of climate change by benchmarking operator learning methods to model physical systems.

We present an open-source Python library for simulating two-dimensional incompressible Kelvin-Helmholtz instabilities in stratified shear flows. The solver employs a fractional-step projection method with spectral Poisson solution via Fast Sine Transform, achieving second-order spatial accuracy. Implementation leverages NumPy, SciPy, and Numba JIT compilation for efficient computation. Four canonical test cases explore Reynolds numbers 1000--5000 and Richardson numbers 0.1--0.3: classical shear layer, double shear configuration, rotating flow, and forced turbulence. Statistical analysis using Shannon entropy and complexity indices reveals that double shear layers achieve 2.8times higher mixing rates than forced turbulence despite lower Reynolds numbers. The solver runs efficiently on standard desktop hardware, with 384times192 grid simulations completing in approximately 31 minutes. Results demonstrate that mixing efficiency depends on instability generation pathways rather than intensity measures alone, challenging Richardson number-based parameterizations and suggesting refinements for subgrid-scale representation in climate models.

In this work we develop a novel domain splitting strategy for the solution of partial differential equations. Focusing on a uniform discretization of the d-dimensional advection-diffusion equation, our proposal is a two-level algorithm that merges the solutions obtained from the discretization of the equation over highly anisotropic submeshes to compute an initial approximation of the fine solution. The algorithm then iteratively refines the initial guess by leveraging the structure of the residual. Performing costly calculations on anisotropic submeshes enable us to reduce the dimensionality of the problem by one, and the merging process, which involves the computation of solutions over disjoint domains, allows for parallel implementation.

Hybrid AI-HPC workflows combine large-scale simulation, training, high-throughput inference, and tightly coupled, agent-driven control within a single execution campaign. These workflows impose heterogeneous and often conflicting requirements on runtime systems, spanning MPI executables, persistent AI services, fine-grained tasks, and low-latency AI-HPC coupling. Existing systems typically address only subsets of these requirements, limiting their ability to support emerging AI-HPC applications at scale. We present RHAPSODY, a multi-runtime middleware that enables concurrent execution of heterogeneous AI-HPC workloads through uniform abstractions for tasks, services, resources, and execution policies. Rather than replacing existing runtimes, RHAPSODY composes and coordinates them, allowing simulation codes, inference services, and agentic workflows to coexist within a single job allocation on leadership-class HPC platforms. We evaluate RHAPSODY with Dragon and vLLM on multiple HPC systems using representative heterogeneous, inference-at-scale, and tightly coupled AI-HPC workflows. Our results show that RHAPSODY introduces minimal runtime overhead, sustains increasing heterogeneity at scale, achieves near-linear scaling for high-throughput inference workloads, and data- and control-efficient coupling between AI and HPC tasks in agentic workflows.

We present XLand-MiniGrid, a suite of tools and grid-world environments for meta-reinforcement learning research inspired by the diversity and depth of XLand and the simplicity and minimalism of MiniGrid. XLand-Minigrid is written in JAX, designed to be highly scalable, and can potentially run on GPU or TPU accelerators, democratizing large-scale experimentation with limited resources. To demonstrate the generality of our library, we have implemented some well-known single-task environments as well as new meta-learning environments capable of generating 10^8 distinct tasks. We have empirically shown that the proposed environments can scale up to 2^{13} parallel instances on the GPU, reaching tens of millions of steps per second.

Recent work on the sequence universality of State Space Models (SSMs) has introduced efficient, maximally expressive continuous-time approaches for time-series modelling. While these works focus on discriminative settings, we extend this perspective to generative time-series modelling by proving that maximally expressive Structured Linear Controlled Differential Equations (SLiCEs) are universal time-series generators, in the sense that they can approximate the induced path laws of continuous causal pushforwards on compact latent sets in W_infty. Building on these theoretical results, we propose Generative SLiCEs (G-SLiCEs), a maximally expressive continuous-time model for flow matching on path-space. Empirically, we show that expressivity improves performance in probabilistic forecasting and downstream tasks, while retaining the advantages of continuous-time models such as generalising to arbitrary observation grids. This is particularly beneficial for irregular grids, where fixed-grid models often struggle.

Being able to harness the power of large datasets for developing cooperative multi-agent controllers promises to unlock enormous value for real-world applications. Many important industrial systems are multi-agent in nature and are difficult to model using bespoke simulators. However, in industry, distributed processes can often be recorded during operation, and large quantities of demonstrative data stored. Offline multi-agent reinforcement learning (MARL) provides a promising paradigm for building effective decentralised controllers from such datasets. However, offline MARL is still in its infancy and therefore lacks standardised benchmark datasets and baselines typically found in more mature subfields of reinforcement learning (RL). These deficiencies make it difficult for the community to sensibly measure progress. In this work, we aim to fill this gap by releasing off-the-grid MARL (OG-MARL): a growing repository of high-quality datasets with baselines for cooperative offline MARL research. Our datasets provide settings that are characteristic of real-world systems, including complex environment dynamics, heterogeneous agents, non-stationarity, many agents, partial observability, suboptimality, sparse rewards and demonstrated coordination. For each setting, we provide a range of different dataset types (e.g. Good, Medium, Poor, and Replay) and profile the composition of experiences for each dataset. We hope that OG-MARL will serve the community as a reliable source of datasets and help drive progress, while also providing an accessible entry point for researchers new to the field.

Unveiling feeder topologies from data is of paramount importance to advance situational awareness and proper utilization of smart resources in power distribution grids. This tutorial summarizes, contrasts, and establishes useful links between recent works on topology identification and detection schemes that have been proposed for power distribution grids. The primary focus is to highlight methods that overcome the limited availability of measurement devices in distribution grids, while enhancing topology estimates using conservation laws of power-flow physics and structural properties of feeders. Grid data from phasor measurement units or smart meters can be collected either passively in the traditional way, or actively, upon actuating grid resources and measuring the feeder's voltage response. Analytical claims on feeder identifiability and detectability are reviewed under disparate meter placement scenarios. Such topology learning claims can be attained exactly or approximately so via algorithmic solutions with various levels of computational complexity, ranging from least-squares fits to convex optimization problems, and from polynomial-time searches over graphs to mixed-integer programs. Although the emphasis is on radial single-phase feeders, extensions to meshed and/or multiphase circuits are sometimes possible and discussed. This tutorial aspires to provide researchers and engineers with knowledge of the current state-of-the-art in tractable distribution grid learning and insights into future directions of work.

Artificial neural networks are a popular and effective machine learning technique. Great progress has been made parallelizing the expensive training phase of an individual network, leading to highly specialized pieces of hardware, many based on GPU-type architectures, and more concurrent algorithms such as synthetic gradients. However, the training phase continues to be a bottleneck, where the training data must be processed serially over thousands of individual training runs. This work considers a multigrid reduction in time (MGRIT) algorithm that is able to parallelize over the thousands of training runs and converge to the exact same solution as traditional training would provide. MGRIT was originally developed to provide parallelism for time evolution problems that serially step through a finite number of time-steps. This work recasts the training of a neural network similarly, treating neural network training as an evolution equation that evolves the network weights from one step to the next. Thus, this work concerns distributed computing approaches for neural networks, but is distinct from other approaches which seek to parallelize only over individual training runs. The work concludes with supporting numerical results for two model problems.

In inhomogeneous turbulence, local interscale energy transfer is commonly diagnosed in Large Eddy Simulation (LES) using the subgrid-scale (SGS) production Π^{SGS}=-τ_{ij}S_{ij}, although its physical meaning is unclear near boundaries. An exact gauge identity is derived showing that Π^{SGS}=Π^{inc}+nabla!cdot!J, where Π^{inc} is a kernel-integrated increment-based transfer consistent with Kármán--Howarth--Monin--Hill formulations and J is a spatial transport current. The identity is verified using the exact Womersley solution and evaluated with DNS of turbulent channel flow. It is found that near walls nabla!cdot!J can dominate Π^{SGS}, implying that SGS production is not a unique proxy for local cascade in inhomogeneous LES diagnostics.

Accurate weather forecasts are important for disaster prevention, agricultural planning, etc. Traditional numerical weather prediction (NWP) methods offer physically interpretable high-accuracy predictions but are computationally expensive and fail to fully leverage rapidly growing historical data. In recent years, deep learning models have made significant progress in weather forecasting, but challenges remain, such as balancing global and regional high-resolution forecasts, excessive smoothing in extreme event predictions, and insufficient dynamic system modeling. To address these issues, this paper proposes a global-regional nested weather forecasting framework (OneForecast) based on graph neural networks. By combining a dynamic system perspective with multi-grid theory, we construct a multi-scale graph structure and densify the target region to capture local high-frequency features. We introduce an adaptive messaging mechanism, using dynamic gating units to deeply integrate node and edge features for more accurate extreme event forecasting. For high-resolution regional forecasts, we propose a neural nested grid method to mitigate boundary information loss. Experimental results show that OneForecast performs excellently across global to regional scales and short-term to long-term forecasts, especially in extreme event predictions. Codes link https://github.com/YuanGao-YG/OneForecast.

Large transformer models display promising performance on a wide range of natural language processing (NLP) tasks. Although the AI community has expanded the model scale to the trillion parameter level, the practical deployment of 10-100 billion parameter models is still uncertain due to the latency, throughput, and memory constraints. In this paper, we proposed EnergonAI to solve the challenges of the efficient deployment of 10-100 billion parameter transformer models on single- or multi-GPU systems. EnergonAI adopts a hierarchy-controller system architecture to coordinate multiple devices and efficiently support different parallel patterns. It delegates the execution of sub-models to multiple workers in the single-controller style and applies tensor parallelism and pipeline parallelism among the workers in a multi-controller style. Upon the novel architecture, we propose three techniques, i.e. non-blocking pipeline parallelism, distributed redundant computation elimination, and peer memory pooling. EnergonAI enables the users to program complex parallel code the same as a serial one. Compared with the FasterTransformer, we have proven that EnergonAI has superior performance on latency and throughput. In our experiments, EnergonAI can achieve 37% latency reduction in tensor parallelism, 10% scalability improvement in pipeline parallelism, and it improves the model scale inferred on a single GPU by using a larger heterogeneous memory space at cost of limited performance reduction.

Visual generation has witnessed remarkable progress in single-image tasks, yet extending these capabilities to temporal sequences remains challenging. Current approaches either build specialized video models from scratch with enormous computational costs or add separate motion modules to image generators, both requiring learning temporal dynamics anew. We observe that modern image generation models possess underutilized potential in handling structured layouts with implicit temporal understanding. Building on this insight, we introduce GRID, which reformulates temporal sequences as grid layouts, enabling holistic processing of visual sequences while leveraging existing model capabilities. Through a parallel flow-matching training strategy with coarse-to-fine scheduling, our approach achieves up to 67 faster inference speeds while using <1/1000 of the computational resources compared to specialized models. Extensive experiments demonstrate that GRID not only excels in temporal tasks from Text-to-Video to 3D Editing but also preserves strong performance in image generation, establishing itself as an efficient and versatile omni-solution for visual generation.

Reinforcement learning (RL) is a powerful framework for optimizing decision-making in complex systems under uncertainty, an essential challenge in real-world settings, particularly in the context of the energy transition. A representative example is remote microgrids that supply power to communities disconnected from the main grid. Enabling the energy transition in such systems requires coordinated control of renewable sources like wind turbines, alongside fuel generators and batteries, to meet demand while minimizing fuel consumption and battery degradation under exogenous and intermittent load and wind conditions. These systems must often conform to extensive regulations and complex operational constraints. To ensure that RL agents respect these constraints, it is crucial to provide interpretable guarantees. In this paper, we introduce Shielded Controller Units (SCUs), a systematic and interpretable approach that leverages prior knowledge of system dynamics to ensure constraint satisfaction. Our shield synthesis methodology, designed for real-world deployment, decomposes the environment into a hierarchical structure where each SCU explicitly manages a subset of constraints. We demonstrate the effectiveness of SCUs on a remote microgrid optimization task with strict operational requirements. The RL agent, equipped with SCUs, achieves a 24% reduction in fuel consumption without increasing battery degradation, outperforming other baselines while satisfying all constraints. We hope SCUs contribute to the safe application of RL to the many decision-making challenges linked to the energy transition.

Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based searches over combinatorially large action spaces). Running these calculations at operational timescales or across large evaluation spaces remains a major computational bottleneck. Additionally, growing uncertainty in power system operations from the integration of renewables and climate-induced extreme weather also calls for tools that can accurately and efficiently simulate a wide range of scenarios and operating conditions. Machine learning methods offer a potential speedup over traditional solvers, but their performance has not been systematically assessed on benchmarks that capture real-world variability. This paper introduces PFΔ, a benchmark dataset for power flow that captures diverse variations in load, generation, and topology. PFΔ contains 859,800 solved power flow instances spanning six different bus system sizes, capturing three types of contingency scenarios (N , N -1, and N -2), and including close-to-infeasible cases near steady-state voltage stability limits. We evaluate traditional solvers and GNN-based methods, highlighting key areas where existing approaches struggle, and identifying open problems for future research. Our dataset is available at https://huggingface.co/datasets/pfdelta/pfdelta/tree/main and our code with data generation scripts and model implementations is at https://github.com/MOSSLab-MIT/pfdelta.

We introduce a new class of spatially stochastic physics and data informed deep latent models for parametric partial differential equations (PDEs) which operate through scalable variational neural processes. We achieve this by assigning probability measures to the spatial domain, which allows us to treat collocation grids probabilistically as random variables to be marginalised out. Adapting this spatial statistics view, we solve forward and inverse problems for parametric PDEs in a way that leads to the construction of Gaussian process models of solution fields. The implementation of these random grids poses a unique set of challenges for inverse physics informed deep learning frameworks and we propose a new architecture called Grid Invariant Convolutional Networks (GICNets) to overcome these challenges. We further show how to incorporate noisy data in a principled manner into our physics informed model to improve predictions for problems where data may be available but whose measurement location does not coincide with any fixed mesh or grid. The proposed method is tested on a nonlinear Poisson problem, Burgers equation, and Navier-Stokes equations, and we provide extensive numerical comparisons. We demonstrate significant computational advantages over current physics informed neural learning methods for parametric PDEs while improving the predictive capabilities and flexibility of these models.

Neural Radiance Fields (NeRFs) can be dramatically accelerated by spatial grid representations. However, they do not explicitly reason about scale and so introduce aliasing artifacts when reconstructing scenes captured at different camera distances. Mip-NeRF and its extensions propose scale-aware renderers that project volumetric frustums rather than point samples but such approaches rely on positional encodings that are not readily compatible with grid methods. We propose a simple modification to grid-based models by training model heads at different spatial grid resolutions. At render time, we simply use coarser grids to render samples that cover larger volumes. Our method can be easily applied to existing accelerated NeRF methods and significantly improves rendering quality (reducing error rates by 20-90% across synthetic and unbounded real-world scenes) while incurring minimal performance overhead (as each model head is quick to evaluate). Compared to Mip-NeRF, we reduce error rates by 20% while training over 60x faster.

Grid edge resources refer to distributed energy resources (DERs) located on the consumer side of the electrical grid, controlled by consumers rather than utility companies. Integrating DERs with real-time electricity pricing can better align distributed supply with system demand, improving grid efficiency and reliability. However, DER owners, known as prosumers, often lack the expertise and resources to directly participate in wholesale energy markets, limiting their ability to fully realize the economic potential of their assets. Meanwhile, as DER adoption grows, the number of prosumers participating in the energy system is expected to increase significantly, creating additional challenges in coordination and market participation. To address these challenges, we propose a mean-field game framework that enables prosumers to autonomously learn optimal decision policies based on dynamic market prices and their variable solar generation. Our framework is designed to accommodate heterogeneous agents and demonstrates the existence of a mean-field equilibrium (MFE) in a wholesale energy market with many prosumers. Additionally, we introduce an algorithm that automates prosumers' resource control, facilitating real-time decision-making for energy storage management. Numerical experiments suggest that our approach converges towards an MFE and effectively reduces peak loads and price volatility, especially during periods of external demand or supply shocks. This study highlights the potential of a fully decentralized approach to integrating DERs into wholesale markets while improving market efficiency.

This paper presents a novel approach to categorization of modern workload schedulers. We provide descriptions of three classes of schedulers: Operating Systems Process Schedulers, Cluster Systems Jobs Schedulers and Big Data Schedulers. We describe their evolution from early adoptions to modern implementations, considering both the use and features of algorithms. In summary, we discuss differences between all presented classes of schedulers and discuss their chronological development. In conclusion we highlight similarities in the focus of scheduling strategies design, applicable to both local and distributed systems.

Agentic systems increasingly solve complex user requests by executing orchestrated workflows, where subtasks are assigned to specialized models or tools and coordinated according to their dependencies. While recent work improves agent efficiency by optimizing the performance--cost--latency frontier, real deployments often impose concrete requirements: a workflow must be completed within a specified budget and before a specified deadline. This shifts the goal from average efficiency optimization to maximizing the probability that the entire workflow completes successfully under explicit budget and deadline constraints. We study constraint-driven online resource allocation for agentic workflows. Given a dependency-structured workflow and estimates of success rates and generation lengths for each subtask--model pair, the executor allocates models and parallel samples across simultaneously executable subtasks while managing the remaining budget and time. We formulate this setting as a finite-horizon stochastic online allocation problem and propose Monte Carlo Portfolio Planning (MCPP), a lightweight closed-loop planner that directly estimates constrained completion probability through simulated workflow executions and replans after observed outcomes. Experiments on CodeFlow and ProofFlow demonstrate that MCPP consistently improves constrained completion probability over strong baselines across a wide range of budget--deadline constraints.

Reinforcement learning (RL) can provide adaptive and scalable controllers essential for power grid decarbonization. However, RL methods struggle with power grids' complex dynamics, long-horizon goals, and hard physical constraints. For these reasons, we present RL2Grid, a benchmark designed in collaboration with power system operators to accelerate progress in grid control and foster RL maturity. Built on RTE France's power simulation framework, RL2Grid standardizes tasks, state and action spaces, and reward structures for a systematic evaluation and comparison of RL algorithms. Moreover, we integrate operational heuristics and design safety constraints based on human expertise to ensure alignment with physical requirements. By establishing reference performance metrics for classic RL baselines on RL2Grid's tasks, we highlight the need for novel methods capable of handling real systems and discuss future directions for RL-based grid control.

We present GSPMD, an automatic, compiler-based parallelization system for common machine learning computations. It allows users to write programs in the same way as for a single device, then give hints through a few annotations on how to distribute tensors, based on which GSPMD will parallelize the computation. Its representation of partitioning is simple yet general, allowing it to express different or mixed paradigms of parallelism on a wide variety of models. GSPMD infers the partitioning for every operator based on limited user annotations, making it convenient to scale existing single-device programs. It solves several technical challenges for production usage, allowing GSPMD to achieve 50% to 62% compute utilization on up to 2048 Cloud TPUv3 cores for models with up to one trillion parameters.

Multi-agent systems perform well on general reasoning tasks. However, the lack of training in specialized areas hinders their accuracy. Current training methods train a unified large language model (LLM) for all agents in the system. This may limit the performances due to different distributions underlying for different agents. Therefore, training multi-agent systems with distinct LLMs should be the next step to solve. However, this approach introduces optimization challenges. For example, agents operate at different frequencies, rollouts involve varying sub-agent invocations, and agents are often deployed across separate servers, disrupting end-to-end gradient flow. To address these issues, we propose M-GRPO, a hierarchical extension of Group Relative Policy Optimization designed for vertical Multi-agent systems with a main agent (planner) and multiple sub-agents (multi-turn tool executors). M-GRPO computes group-relative advantages for both main and sub-agents, maintaining hierarchical credit assignment. It also introduces a trajectory-alignment scheme that generates fixed-size batches despite variable sub-agent invocations. We deploy a decoupled training pipeline in which agents run on separate servers and exchange minimal statistics via a shared store. This enables scalable training without cross-server backpropagation. In experiments on real-world benchmarks (e.g., GAIA, XBench-DeepSearch, and WebWalkerQA), M-GRPO consistently outperforms both single-agent GRPO and multi-agent GRPO with frozen sub-agents, demonstrating improved stability and sample efficiency. These results show that aligning heterogeneous trajectories and decoupling optimization across specialized agents enhances tool-augmented reasoning tasks.

Multi-Grid Back-Projection (MGBP) is a fully-convolutional network architecture that can learn to restore images and videos with upscaling artifacts. Using the same strategy of multi-grid partial differential equation (PDE) solvers this multiscale architecture scales computational complexity efficiently with increasing output resolutions. The basic processing block is inspired in the iterative back-projection (IBP) algorithm and constitutes a type of cross-scale residual block with feedback from low resolution references. The architecture performs in par with state-of-the-arts alternatives for regression targets that aim to recover an exact copy of a high resolution image or video from which only a downscale image is known. A perceptual quality target aims to create more realistic outputs by introducing artificial changes that can be different from a high resolution original content as long as they are consistent with the low resolution input. For this target we propose a strategy using noise inputs in different resolution scales to control the amount of artificial details generated in the output. The noise input controls the amount of innovation that the network uses to create artificial realistic details. The effectiveness of this strategy is shown in benchmarks and it is explained as a particular strategy to traverse the perception-distortion plane.

Learning complex dynamics driven by partial differential equations directly from data holds great promise for fast and accurate simulations of complex physical systems. In most cases, this problem can be formulated as an operator learning task, where one aims to learn the operator representing the physics of interest, which entails discretization of the continuous system. However, preserving key continuous properties at the discrete level, such as boundary conditions, and addressing physical systems with complex geometries is challenging for most existing approaches. We introduce a family of operator learning architectures, structure-preserving operator networks (SPONs), that allows to preserve key mathematical and physical properties of the continuous system by leveraging finite element (FE) discretizations of the input-output spaces. SPONs are encode-process-decode architectures that are end-to-end differentiable, where the encoder and decoder follows from the discretizations of the input-output spaces. SPONs can operate on complex geometries, enforce certain boundary conditions exactly, and offer theoretical guarantees. Our framework provides a flexible way of devising structure-preserving architectures tailored to specific applications, and offers an explicit trade-off between performance and efficiency, all thanks to the FE discretization of the input-output spaces. Additionally, we introduce a multigrid-inspired SPON architecture that yields improved performance at higher efficiency. Finally, we release a software to automate the design and training of SPON architectures.

Voronoi diagrams are essential geometrical structures with numerous applications, particularly astrophysics-driven finite volume methods. While serial algorithms for constructing these entities are well-established, parallel construction remains challenging. This is especially true in distributed memory systems, where each host manages only a subset of the input points. This process requires redistributing points across hosts and accurately computing the corresponding Voronoi cells. In this paper, we introduce a new distributed construction algorithm, which is implemented in our open-source C++ 3-dimensional Voronoi construction framework. Our approach leverages Delaunay triangulation as an intermediate step, which is then transformed into a Voronoi diagram. We introduce the algorithms we implemented for the precise construction and our load-balancing approach and compare the running time with other state-of-the-art frameworks. MadVoro is a versatile tool that can be applied in various scientific domains, such as mesh decomposition, computational physics, chemistry, and machine learning.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

Recent advancements in Multi-Agent Systems (MAS) powered by Large Language Models (LLMs) have demonstrated tremendous potential in diverse task scenarios. Nonetheless, existing agentic systems typically rely on predefined agent-role design spaces and static communication structures, limiting their adaptability as well as flexibility in complex interaction environments and leading to subpar performance on highly specialized and expert-level tasks. To address these issues, we introduce HALO, a multi-agent collaboration framework based on a hierarchical reasoning architecture. Specifically, we incorporate a high-level planning agent for task decomposition, mid-level role-design agents for subtask-specific agent instantiation, and low-level inference agents for subtask execution. Particularly, subtask execution is reformulated as a structured workflow search problem, where Monte Carlo Tree Search (MCTS) systematically explores the agentic action space to construct optimal reasoning trajectories. Additionally, as the majority of users lack expertise in prompt engineering, we leverage an Adaptive Prompt Refinement module to transform raw queries into task-specific prompts. Empirical evaluations on Code Generation (HumanEval), General Reasoning (MMLU), and Arithmetic Reasoning (MATH) benchmark datasets highlight the effectiveness of HALO, yielding a 14.4% average improvement over state-of-the-art baselines. Notably, HALO achieves up to 13.3% performance gain on the Moral Scenarios subject in the MMLU benchmark and up to 19.6% performance gain on the Algebra subarea in the MATH benchmark, indicating its advanced proficiency in tackling highly specialized and expert-level tasks. The code repository is available at https://github.com/23japhone/HALO.

Accurate Subseasonal-to-Seasonal (S2S) ocean simulation is critically important for marine research, yet remains challenging due to its substantial thermal inertia and extended time delay. Machine learning (ML)-based models have demonstrated significant advancements in simulation accuracy and computational efficiency compared to traditional numerical methods. Nevertheless, a significant limitation of current ML models for S2S ocean simulation is their inadequate incorporation of physical consistency and the slow-changing properties of the ocean system. In this work, we propose a neural ocean model (NeuralOM) for S2S ocean simulation with a multi-scale interactive graph neural network to emulate diverse physical phenomena associated with ocean systems effectively. Specifically, we propose a multi-stage framework tailored to model the ocean's slowly changing nature. Additionally, we introduce a multi-scale interactive messaging module to capture complex dynamical behaviors, such as gradient changes and multiplicative coupling relationships inherent in ocean dynamics. Extensive experimental evaluations confirm that our proposed NeuralOM outperforms state-of-the-art models in S2S and extreme event simulation. The codes are available at https://github.com/YuanGao-YG/NeuralOM.

Global climate models (GCMs) are the main tools for understanding and predicting climate change. However, due to limited numerical resolutions, these models suffer from major structural uncertainties; e.g., they cannot resolve critical processes such as small-scale eddies in atmospheric and oceanic turbulence. Thus, such small-scale processes have to be represented as a function of the resolved scales via closures (parametrization). The accuracy of these closures is particularly important for capturing climate extremes. Traditionally, such closures are based on heuristics and simplifying assumptions about the unresolved physics. Recently, supervised-learned closures, trained offline on high-fidelity data, have been shown to outperform the classical physics-based closures. However, this approach requires a significant amount of high-fidelity training data and can also lead to instabilities. Reinforcement learning is emerging as a potent alternative for developing such closures as it requires only low-order statistics and leads to stable closures. In Scientific Multi-Agent Reinforcement Learning (SMARL) computational elements serve a dual role of discretization points and learning agents. We leverage SMARL and fundamentals of turbulence physics to learn closures for prototypes of atmospheric and oceanic turbulence. The policy is trained using only the enstrophy spectrum, which is nearly invariant and can be estimated from a few high-fidelity samples (these few samples are far from enough for supervised/offline learning). We show that these closures lead to stable low-resolution simulations that, at a fraction of the cost, can reproduce the high-fidelity simulations' statistics, including the tails of the probability density functions. The results demonstrate the high potential of SMARL for closure modeling for GCMs, especially in the regime of scarce data and indirect observations.

Computer use agents (CUAs) today are primarily deployed as single serial agents. This setup is suboptimal for complex long-horizon tasks that benefit from task decomposition, parallel execution, and consistent re-planning based on new information. In this paper, we argue that we should instead move towards evaluating and building multi-agent computer use (MACU) systems. These systems, which emphasize planning and parallel execution, alleviate many of the shortcomings of single-agent CUAs. We propose a general multi-agent setup in which a manager model decomposes computer use tasks as a directed acyclic graph (DAG), encoding relevant dependencies and goals for subagents. At each iteration, the manager dispatches parallel CUA subagents to carry out nodes on the ready frontier of the DAG, and continuously revises the DAG (adding, canceling, or rewriting nodes) as new findings arrive from subagents. This design treats the partially observable environment of computer use as a first class challenge: information that downstream agents may not be able to re-observe are retained and passed forward through the manager and DAG structure. We demonstrate that MACU consistently improves over strong single-agent baselines by 3.4-25.5% on desktop (OSWorld) and web navigation (Online-Mind2Web, WebTailBench, Odysseys) benchmarks, exhibits more favorable test-time scaling, and solves complex long-horizon tasks where single-agent CUAs get stuck. On Odysseys, a long-horizon web navigation benchmark, MACU improves average task completion wall-clock time by {sim} 1.5 times, demonstrating its efficacy in speeding up traditionally slow CUA pipelines. Our findings highlight that multi-agent coordination is a promising axis for scaling computer use agents to work productively for longer and more effectively. We release all code and interactive visualizations at https://jykoh.com/multi-agent-computer-use.

The Dragonfly network, with its high-radix and low-diameter structure, is a leading interconnect in high-performance computing. A major challenge is workload interference on shared network links. Parallel discrete event simulation (PDES) is commonly used to analyze workload interference. However, high-fidelity PDES is computationally expensive, making it impractical for large-scale or real-time scenarios. Hybrid simulation that incorporates data-driven surrogate models offers a promising alternative, especially for forecasting application runtime, a task complicated by the dynamic behavior of network traffic. We present \ourmodel, a surrogate model that combines graph neural networks (GNNs) and large language models (LLMs) to capture both spatial and temporal patterns from port level router data. \ourmodel outperforms existing statistical and machine learning baselines, enabling accurate runtime prediction and supporting efficient hybrid simulation of Dragonfly networks.

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and continual learning from execution. To address these issues, in this work, we propose S1-NexusAgent, a self-evolving agent framework designed for multidisciplinary scientific research. S1-NexusAgent adopts a hierarchical Plan-and-CodeAct execution paradigm, decoupling global scientific planning from subtask-level tool execution through a dual-loop architecture, thereby enabling stable modeling of complex research workflows. The system natively supports the Model Context Protocol (MCP), integrates up to thousands of cross-disciplinary scientific tools, and achieves efficient orchestration of heterogeneous research tools via intention-aware dynamic tool retrieval and hot-plug mechanisms. To address long-context and large-scale data challenges in scientific settings, S1-NexusAgent introduces object-reference-based sparse context management, which enables sub-task context isolation and intermediate result compression. Building on this, a Critic Agent automatically evaluates complete execution trajectories and distills high-quality research paths into reusable Scientific Skills, forming a closed loop for continuous self-evolution, which is valuable for sustainable and long-horizon scientific research. Experiments on authoritative scientific benchmarks involving long-horizon planning and complex specialized tool orchestration, including biomini-eval (biology), ChemBench (chemistry), and MatSciBench (material science), demonstrate that S1-NexusAgent achieves state-of-the-art performance, validating its effectiveness and generalization capability in complex scientific tasks.

The integration of power electronic converters (PECs) and distributed energy resources (DERs) in modern power systems has introduced dynamism and complexity. Accurate simulation becomes essential to comprehend the influence of converter domination on the power grid. This study addresses the fast-switching and stochastic behaviors exhibited by inverter-based resources in converter-dominated power systems, highlighting the necessity for precise analytical models. In the realm of modeling real-world systems, multiple methodologies exist. Notably, black-box and data-driven system identification techniques are employed to construct PEC models using experimental data, without relying on a priori knowledge of the internal system physics. This approach entails a systematic process of model class selection, parameter estimation, and model validation. While a range of linear and nonlinear model structures and estimation algorithms are at our disposal, it remains imperative to harness creativity and a profound understanding of the physical system to craft data-driven models that align seamlessly with their intended applications. These applications may encompass simulation, prediction, control, or fault detection. This report offers valuable insights into the collection of datasets from commercial off-the-shelf inverters, along with the presentation of intricate simulation models.

We present GeoGrid-Bench, a benchmark designed to evaluate the ability of foundation models to understand geo-spatial data in the grid structure. Geo-spatial datasets pose distinct challenges due to their dense numerical values, strong spatial and temporal dependencies, and unique multimodal representations including tabular data, heatmaps, and geographic visualizations. To assess how foundation models can support scientific research in this domain, GeoGrid-Bench features large-scale, real-world data covering 16 climate variables across 150 locations and extended time frames. The benchmark includes approximately 3,200 question-answer pairs, systematically generated from 8 domain expert-curated templates to reflect practical tasks encountered by human scientists. These range from basic queries at a single location and time to complex spatiotemporal comparisons across regions and periods. Our evaluation reveals that vision-language models perform best overall, and we provide a fine-grained analysis of the strengths and limitations of different foundation models in different geo-spatial tasks. This benchmark offers clearer insights into how foundation models can be effectively applied to geo-spatial data analysis and used to support scientific research.

Stochastic processes have found numerous applications in science, as they are broadly used to model a variety of natural phenomena. Due to their intrinsic randomness and uncertainty, they are however difficult to characterize. Here, we introduce an unsupervised machine learning approach to determine the minimal set of parameters required to effectively describe the dynamics of a stochastic process. Our method builds upon an extended beta-variational autoencoder architecture. By means of simulated datasets corresponding to paradigmatic diffusion models, we showcase its effectiveness in extracting the minimal relevant parameters that accurately describe these dynamics. Furthermore, the method enables the generation of new trajectories that faithfully replicate the expected stochastic behavior. Overall, our approach enables for the autonomous discovery of unknown parameters describing stochastic processes, hence enhancing our comprehension of complex phenomena across various fields.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

We present the PowerGridworld software package to provide users with a lightweight, modular, and customizable framework for creating power-systems-focused, multi-agent Gym environments that readily integrate with existing training frameworks for reinforcement learning (RL). Although many frameworks exist for training multi-agent RL (MARL) policies, none can rapidly prototype and develop the environments themselves, especially in the context of heterogeneous (composite, multi-device) power systems where power flow solutions are required to define grid-level variables and costs. PowerGridworld is an open-source software package that helps to fill this gap. To highlight PowerGridworld's key features, we present two case studies and demonstrate learning MARL policies using both OpenAI's multi-agent deep deterministic policy gradient (MADDPG) and RLLib's proximal policy optimization (PPO) algorithms. In both cases, at least some subset of agents incorporates elements of the power flow solution at each time step as part of their reward (negative cost) structures.

Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be evaluated. The computational overhead in the hyperparameter optimization can, however, be large and make the approach inefficient. Failures can also occur if the search ventures too far into regions that are not represented well enough by the GP model. Here, these challenges are resolved by using geometry-aware optimal transport measures and an active pruning strategy using a summation over Wasserstein-1 distances for each atom-type in farthest-point sampling, selecting a fixed-size subset of geometrically diverse configurations to avoid rapidly increasing cost of GP updates as more observations are made. Stability is enhanced by permutation-invariant metric that provides a reliable trust radius for early-stopping and a logarithmic barrier penalty for the growth of the signal variance. These physically motivated algorithmic changes prove their efficacy by reducing to less than a half the mean computational time on a set of 238 challenging configurations from a previously published data set of chemical reactions. With these improvements, the GP approach is established as, a robust and scalable algorithm for accelerating saddle point searches when the evaluation of the energy and atomic forces requires significant computational effort.

We demonstrate how collective memory emerges in decentralized multi-agent systems through the interplay between individual agent memory and environmental trace communication. Our agents maintain internal memory states while depositing persistent environmental traces, creating a spatially distributed collective memory without centralized control. Comprehensive validation across five environmental conditions (20x20 to 50x50 grids, 5-20 agents, 50 runs per configuration) reveals a critical asymmetry: individual memory alone provides 68.7% performance improvement over no-memory baselines (1563.87 vs 927.23, p < 0.001), while environmental traces without memory fail completely. This demonstrates that memory functions independently but traces require cognitive infrastructure for interpretation. Systematic density-sweep experiments (rho in [0.049, 0.300], up to 625 agents) validate our theoretical phase transition prediction. On realistic large grids (30x30, 50x50), stigmergic coordination dominates above rho ~ 0.20, with traces outperforming memory by 36-41% on composite metrics despite lower food efficiency. The experimental crossover confirms the predicted critical density rho_c = 0.230 within 13% error.

Cloud computing is an established technology allowing users to share resources on a large scale, never before seen in IT history. A cloud system connects multiple individual servers in order to process related tasks in several environments at the same time. Clouds are typically more cost-effective than single computers of comparable computing performance. The sheer physical size of the system itself means that thousands of machines may be involved. The focus of this research was to design a strategy to dynamically allocate tasks without overloading Cloud nodes which would result in system stability being maintained at minimum cost. This research has added the following new contributions to the state of knowledge: (i) a novel taxonomy and categorisation of three classes of schedulers, namely OS-level, Cluster and Big Data, which highlight their unique evolution and underline their different objectives; (ii) an abstract model of cloud resources utilisation is specified, including multiple types of resources and consideration of task migration costs; (iii) a virtual machine live migration was experimented with in order to create a formula which estimates the network traffic generated by this process; (iv) a high-fidelity Cloud workload simulator, based on a month-long workload traces from Google's computing cells, was created; (v) two possible approaches to resource management were proposed and examined in the practical part of the manuscript: the centralised metaheuristic load balancer and the decentralised agent-based system. The project involved extensive experiments run on the University of Westminster HPC cluster, and the promising results are presented together with detailed discussions and a conclusion.

Understanding spatial location and relationships is a fundamental capability for modern artificial intelligence systems. Insights from human spatial cognition provide valuable guidance in this domain. Neuroscientific discoveries have highlighted the role of grid cells as a fundamental neural component for spatial representation, including distance computation, path integration, and scale discernment. In this paper, we introduce a novel positional encoding scheme inspired by Fourier analysis and the latest findings in computational neuroscience regarding grid cells. Assuming that grid cells encode spatial position through a summation of Fourier basis functions, we demonstrate the translational invariance of the grid representation during inner product calculations. Additionally, we derive an optimal grid scale ratio for multi-dimensional Euclidean spaces based on principles of biological efficiency. Utilizing these computational principles, we have developed a Grid-cell inspired Positional Encoding technique, termed GridPE, for encoding locations within high-dimensional spaces. We integrated GridPE into the Pyramid Vision Transformer architecture. Our theoretical analysis shows that GridPE provides a unifying framework for positional encoding in arbitrary high-dimensional spaces. Experimental results demonstrate that GridPE significantly enhances the performance of transformers, underscoring the importance of incorporating neuroscientific insights into the design of artificial intelligence systems.

Generative models have the potential to transform the way we emulate Earth's changing climate. Previous generative approaches rely on weather-scale autoregression for climate emulation, but this is inherently slow for long climate horizons and has yet to demonstrate stable rollouts under nonstationary forcings. Here, we introduce Spatiotemporal Pyramid Flows (SPF), a new class of flow matching approaches that model data hierarchically across spatial and temporal scales. Inspired by cascaded video models, SPF partitions the generative trajectory into a spatiotemporal pyramid, progressively increasing spatial resolution to reduce computation and coupling each stage with an associated timescale to enable direct sampling at any temporal level in the pyramid. This design, together with conditioning each stage on prescribed physical forcings (e.g., greenhouse gases or aerosols), enables efficient, parallel climate emulation at multiple timescales. On ClimateBench, SPF outperforms strong flow matching baselines and pre-trained models at yearly and monthly timescales while offering fast sampling, especially at coarser temporal levels. To scale SPF, we curate ClimateSuite, the largest collection of Earth system simulations to date, comprising over 33,000 simulation-years across ten climate models and the first dataset to include simulations of climate interventions. We find that the scaled SPF model demonstrates good generalization to held-out scenarios across climate models. Together, SPF and ClimateSuite provide a foundation for accurate, efficient, probabilistic climate emulation across temporal scales and realistic future scenarios. Data and code is publicly available at https://github.com/stanfordmlgroup/spf .

This paper presents MetricGrids, a novel grid-based neural representation that combines elementary metric grids in various metric spaces to approximate complex nonlinear signals. While grid-based representations are widely adopted for their efficiency and scalability, the existing feature grids with linear indexing for continuous-space points can only provide degenerate linear latent space representations, and such representations cannot be adequately compensated to represent complex nonlinear signals by the following compact decoder. To address this problem while keeping the simplicity of a regular grid structure, our approach builds upon the standard grid-based paradigm by constructing multiple elementary metric grids as high-order terms to approximate complex nonlinearities, following the Taylor expansion principle. Furthermore, we enhance model compactness with hash encoding based on different sparsities of the grids to prevent detrimental hash collisions, and a high-order extrapolation decoder to reduce explicit grid storage requirements. experimental results on both 2D and 3D reconstructions demonstrate the superior fitting and rendering accuracy of the proposed method across diverse signal types, validating its robustness and generalizability. Code is available at https://github.com/wangshu31/MetricGrids}{https://github.com/wangshu31/MetricGrids.

While the rapid expansion of data centers poses challenges for power grids, it also offers new opportunities as potentially flexible loads. Existing power system research often abstracts data centers as aggregate resources, while computer system research primarily focuses on optimizing GPU energy efficiency and largely ignores the grid impacts of optimized GPU power consumption. To bridge this gap, we develop a GPU-to-Grid framework that couples device-level GPU control with power system objectives. We study distribution-level voltage regulation enabled by flexibility in LLM inference, using batch size as a control knob that trades off the voltage impacts of GPU power consumption against inference latency and token throughput. We first formulate this problem as an optimization problem and then realize it as an online feedback optimization controller that leverages measurements from both the power grid and GPU systems. Our key insight is that reducing GPU power consumption alleviates violations of lower voltage limits, while increasing GPU power mitigates violations near upper voltage limits in distribution systems; this runs counter to the common belief that minimizing GPU power consumption is always beneficial to power grids.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Modern deep learning applications require increasingly more compute to train state-of-the-art models. To address this demand, large corporations and institutions use dedicated High-Performance Computing clusters, whose construction and maintenance are both environmentally costly and well beyond the budget of most organizations. As a result, some research directions become the exclusive domain of a few large industrial and even fewer academic actors. To alleviate this disparity, smaller groups may pool their computational resources and run collaborative experiments that benefit all participants. This paradigm, known as grid- or volunteer computing, has seen successful applications in numerous scientific areas. However, using this approach for machine learning is difficult due to high latency, asymmetric bandwidth, and several challenges unique to volunteer computing. In this work, we carefully analyze these constraints and propose a novel algorithmic framework designed specifically for collaborative training. We demonstrate the effectiveness of our approach for SwAV and ALBERT pretraining in realistic conditions and achieve performance comparable to traditional setups at a fraction of the cost. Finally, we provide a detailed report of successful collaborative language model pretraining with 40 participants.

We develop a learning-based framework for constructing shrinking disturbance-invariant tubes under state- and input-dependent uncertainty, intended as a building block for tube Model Predictive Control (MPC), and certify safety via a lifted, isotone (order-preserving) fixed-point map. Gaussian Process (GP) posteriors become (1-α) credible ellipsoids, then polytopic outer sets for deterministic set operations. A two-time-scale scheme separates learning epochs, where these polytopes are frozen, from an inner, outside-in iteration that converges to a compact fixed point Z^star!subseteq!mathcal G; its state projection is RPI for the plant. As data accumulate, disturbance polytopes tighten, and the associated tubes nest monotonically, resolving the circular dependence between the set to be verified and the disturbance model while preserving hard constraints. A double-integrator study illustrates shrinking tube cross-sections in data-rich regions while maintaining invariance.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Multi-agent frameworks powered by large language models (LLMs) have demonstrated great success in automated planning and task execution. However, the effective adjustment of Agentic workflows during execution has not been well-studied. A effective workflow adjustment is crucial, as in many real-world scenarios, the initial plan must adjust to unforeseen challenges and changing conditions in real-time to ensure the efficient execution of complex tasks. In this paper, we define workflows as an activity-on-vertex (AOV) graphs. We continuously refine the workflow by dynamically adjusting task allocations based on historical performance and previous AOV with LLM agents. To further enhance system performance, we emphasize modularity in workflow design based on measuring parallelism and dependence complexity. Our proposed multi-agent framework achieved efficient sub-task concurrent execution, goal achievement, and error tolerance. Empirical results across different practical tasks demonstrate dramatic improvements in the efficiency of multi-agent frameworks through dynamic workflow updating and modularization.

Recent multi-agent frameworks built upon large language models (LLMs) have demonstrated remarkable capabilities in complex task planning. However, in real-world enterprise environments, business workflows are typically composed through modularization and reuse of numerous subprocesses, resulting in intricate workflows characterized by lengthy and deeply nested execution paths. Such complexity poses significant challenges for LLM-driven orchestration, as extended reasoning chains and state-space explosions severely impact planning effectiveness and the proper sequencing of tool invocations. Therefore, developing an orchestration method with controllable structures capable of handling multi-layer nesting becomes a critical issue. To address this, we propose a novel structure-driven orchestration framework Self-Organizing Agent Network (SOAN). SOAN incrementally builds a formalized agent network by identifying and encapsulating structural units as independent agents, enhancing modularity and clarity in orchestration. Extensive evaluations were performed using multiple benchmarks as well as a real-world enterprise workflow dataset. Experimental results demonstrate that SOAN significantly outperforms state-of-the-art methods in terms of adaptability, fault tolerance, and execution efficiency.

The Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model (LLM) framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

We propose 4Real-Video, a novel framework for generating 4D videos, organized as a grid of video frames with both time and viewpoint axes. In this grid, each row contains frames sharing the same timestep, while each column contains frames from the same viewpoint. We propose a novel two-stream architecture. One stream performs viewpoint updates on columns, and the other stream performs temporal updates on rows. After each diffusion transformer layer, a synchronization layer exchanges information between the two token streams. We propose two implementations of the synchronization layer, using either hard or soft synchronization. This feedforward architecture improves upon previous work in three ways: higher inference speed, enhanced visual quality (measured by FVD, CLIP, and VideoScore), and improved temporal and viewpoint consistency (measured by VideoScore and Dust3R-Confidence).

This paper presents GridNet-HD, a multi-modal dataset for 3D semantic segmentation of overhead electrical infrastructures, pairing high-density LiDAR with high-resolution oblique imagery. The dataset comprises 7,694 images and 2.5 billion points annotated into 11 classes, with predefined splits and mIoU metrics. Unimodal (LiDAR-only, image-only) and multi-modal fusion baselines are provided. On GridNet-HD, fusion models outperform the best unimodal baseline by +5.55 mIoU, highlighting the complementarity of geometry and appearance. As reviewed in Sec. 2, no public dataset jointly provides high-density LiDAR and high-resolution oblique imagery with 3D semantic labels for power-line assets. Dataset, baselines, and codes are available: https://huggingface.co/collections/heig-vd-geo/gridnet-hd.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional 10sim100times speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

Recent advances in 3D X-ray Computed Tomographic (CT) sensors have stimulated research efforts to unveil the extremely complex micro-scale processes that control the activity of soil microorganisms. Voxel-based description (up to hundreds millions voxels) of the pore space can be extracted, from grey level 3D CT scanner images, by means of simple image processing tools. Classical methods for numerical simulation of biological dynamics using mesh of voxels, such as Lattice Boltzmann Model (LBM), are too much time consuming. Thus, the use of more compact and reliable geometrical representations of pore space can drastically decrease the computational cost of the simulations. Several recent works propose basic analytic volume primitives (e.g. spheres, generalized cylinders, ellipsoids) to define a piece-wise approximation of pore space for numerical simulation of draining, diffusion and microbial decomposition. Such approaches work well but the drawback is that it generates approximation errors. In the present work, we study another alternative where pore space is described by means of geometrically relevant connected subsets of voxels (regions) computed from the curvilinear skeleton. Indeed, many works use the curvilinear skeleton (3D medial axis) for analyzing and partitioning 3D shapes within various domains (medicine, material sciences, petroleum engineering, etc.) but only a few ones in soil sciences. Within the context of soil sciences, most studies dealing with 3D medial axis focus on the determination of pore throats. Here, we segment pore space using curvilinear skeleton in order to achieve numerical simulation of microbial decomposition (including diffusion processes). We validate simulation outputs by comparison with other methods using different pore space geometrical representations (balls, voxels).

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

Model predictive control (MPC)-based energy management systems (EMS) are essential for ensuring optimal, secure, and stable operation in microgrids with high penetrations of distributed energy resources. However, due to the high computational cost for the decision-making, the conventional MPC-based EMS typically adopts a simplified integrated-bus power balance model. While this simplification is effective for small networks, large-scale systems require a more detailed branch flow model to account for the increased impact of grid power losses and security constraints. This work proposes an efficient and reliable MPC-based EMS that incorporates power-loss effects and grid-security constraints. %, while adaptively shaping the battery power profile in response to online renewable inputs, achieving reduced operational costs. It enhances system reliability, reduces operational costs, and shows strong potential for online implementation due to its reduced computational effort. Specifically, a second-order cone program (SOCP) branch flow relaxation is integrated into the constraint set, yielding a convex formulation that guarantees globally optimal solutions with high computational efficiency. Owing to the radial topology of the microgrid, this relaxation is practically tight, ensuring equivalence to the original problem. Building on this foundation, an online demand response (DR) module is designed to further reduce the operation cost through peak shaving. To the best of our knowledge, no prior MPC-EMS framework has simultaneously modeled losses and security constraints while coordinating flexible loads within a unified architecture. The developed framework enables secure operation with effective peak shaving and reduced total cost. The effectiveness of the proposed method is validated on 10-bus, 18-bus, and 33-bus systems.

Large language model (LLM) agents are increasingly used to assist with operations research (OR) modeling, yet existing OR-oriented benchmarks often reduce evaluation to one-shot translation from a self-contained problem statement into a mathematical formulation or solver program. Such settings abstract away two characteristics of real industrial OR workflows: persistent multi-artifact workspaces and multi-stage task lifecycles. We introduce OR-Space, a full-lifecycle workspace benchmark for evaluating industrial optimization agents across model construction, model revision, and grounded explanation. Each instance is an executable workspace containing business documents, structured data, optional code artifacts, solver outputs, and task-specific evaluators distributed across interdependent files. OR-Space defines three task modes: Build, where agents construct solver-ready optimization models from heterogeneous artifacts; Revise, where agents modify existing models under changing requirements or solver feedback while preserving valid prior logic; and Explain, where agents answer grounded questions about solutions, constraints, and business implications using evidence spread across workspace artifacts. By combining persistent workspaces with lifecycle-oriented tasks, OR-Space evaluates whether agents can perform reliable optimization work beyond end-to-end text generation. We describe the benchmark design, evaluation protocol, and quality-control pipeline, and position OR-Space as a benchmark for studying the reliability, failure modes, and practical readiness of LLM agents in industrial OR workflows.

A data-driven model (DDM) suitable for regional weather forecasting applications is presented. The model extends the Artificial Intelligence Forecasting System by introducing a stretched-grid architecture that dedicates higher resolution over a regional area of interest and maintains a lower resolution elsewhere on the globe. The model is based on graph neural networks, which naturally affords arbitrary multi-resolution grid configurations. The model is applied to short-range weather prediction for the Nordics, producing forecasts at 2.5 km spatial and 6 h temporal resolution. The model is pre-trained on 43 years of global ERA5 data at 31 km resolution and is further refined using 3.3 years of 2.5 km resolution operational analyses from the MetCoOp Ensemble Prediction System (MEPS). The performance of the model is evaluated using surface observations from measurement stations across Norway and is compared to short-range weather forecasts from MEPS. The DDM outperforms both the control run and the ensemble mean of MEPS for 2 m temperature. The model also produces competitive precipitation and wind speed forecasts, but is shown to underestimate extreme events.

Solving the AC optimal power flow problem (AC-OPF) is critical to the efficient and safe planning and operation of power grids. Small efficiency improvements in this domain have the potential to lead to billions of dollars of cost savings, and significant reductions in emissions from fossil fuel generators. Recent work on data-driven solution methods for AC-OPF shows the potential for large speed improvements compared to traditional solvers; however, no large-scale open datasets for this problem exist. We present the largest readily-available collection of solved AC-OPF problems to date. This collection is orders of magnitude larger than existing readily-available datasets, allowing training of high-capacity data-driven models. Uniquely, it includes topological perturbations - a critical requirement for usage in realistic power grid operations. We hope this resource will spur the community to scale research to larger grid sizes with variable topology.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

Hydrogen-electrical microgrids are increasingly assuming an important role on the pathway toward decarbonization of energy and transportation systems. This paper studies networked hydrogen-electrical microgrids planning (NHEMP), considering a critical but often-overlooked issue, i.e., the demand-inducing effect (DIE) associated with infrastructure development decisions. Specifically, higher refueling capacities will attract more refueling demand of hydrogen-powered vehicles (HVs). To capture such interactions between investment decisions and induced refueling demand, we introduce a decision-dependent uncertainty (DDU) set and build a trilevel stochastic-robust formulation. The upper-level determines optimal investment strategies for hydrogen-electrical microgrids, the lower-level optimizes the risk-aware operation schedules across a series of stochastic scenarios, and, for each scenario, the middle-level identifies the "worst" situation of refueling demand within an individual DDU set to ensure economic feasibility. Then, an adaptive and exact decomposition algorithm, based on Parametric Column-and-Constraint Generation (PC&CG), is customized and developed to address the computational challenge and to quantitatively analyze the impact of DIE. Case studies on an IEEE exemplary system validate the effectiveness of the proposed NHEMP model and the PC&CG algorithm. It is worth highlighting that DIE can make an important contribution to the economic benefits of NHEMP, yet its significance will gradually decrease when the main bottleneck transits to other system restrictions.

We formulate a hierarchical rectified flow to model data distributions. It hierarchically couples multiple ordinary differential equations (ODEs) and defines a time-differentiable stochastic process that generates a data distribution from a known source distribution. Each ODE resembles the ODE that is solved in a classic rectified flow, but differs in its domain, i.e., location, velocity, acceleration, etc. Unlike the classic rectified flow formulation, which formulates a single ODE in the location domain and only captures the expected velocity field (sufficient to capture a multi-modal data distribution), the hierarchical rectified flow formulation models the multi-modal random velocity field, acceleration field, etc., in their entirety. This more faithful modeling of the random velocity field enables integration paths to intersect when the underlying ODE is solved during data generation. Intersecting paths in turn lead to integration trajectories that are more straight than those obtained in the classic rectified flow formulation, where integration paths cannot intersect. This leads to modeling of data distributions with fewer neural function evaluations. We empirically verify this on synthetic 1D and 2D data as well as MNIST, CIFAR-10, and ImageNet-32 data. Our code is available at: https://riccizz.github.io/HRF/.

A critical aspect of power systems research is the availability of suitable data, access to which is limited by privacy concerns and the sensitive nature of energy infrastructure. This lack of data, in turn, hinders the development of modern research avenues such as machine learning approaches or stochastic formulations. To overcome this challenge, this paper proposes a systematic, data-driven framework for reconstructing high-fidelity time series, using publicly-available grid snapshots and historical data published by transmission system operators. The proposed approach, from geo-spatial data and generation capacity reconstruction, to time series disaggregation, is applied to the French transmission grid. Thereby, synthetic but highly realistic time series data, spanning multiple years with a 5-minute granularity, is generated at the individual component level.

While complex simulations of physical systems have been widely used in engineering and scientific computing, lowering their often prohibitive computational requirements has only recently been tackled by deep learning approaches. In this paper, we present GraphSplineNets, a novel deep-learning method to speed up the forecasting of physical systems by reducing the grid size and number of iteration steps of deep surrogate models. Our method uses two differentiable orthogonal spline collocation methods to efficiently predict response at any location in time and space. Additionally, we introduce an adaptive collocation strategy in space to prioritize sampling from the most important regions. GraphSplineNets improve the accuracy-speedup tradeoff in forecasting various dynamical systems with increasing complexity, including the heat equation, damped wave propagation, Navier-Stokes equations, and real-world ocean currents in both regular and irregular domains.

Gaussian Processes (GPs) are a powerful tool for probabilistic modeling, but their performance is often constrained in complex, largescale real-world domains due to the limited expressivity of classical kernels. Quantum computing offers the potential to overcome this limitation by embedding data into exponentially large Hilbert spaces, capturing complex correlations that remain inaccessible to classical computing approaches. In this paper, we propose a Distributed Quantum Gaussian Process (DQGP) method in a multiagent setting to enhance modeling capabilities and scalability. To address the challenging non-Euclidean optimization problem, we develop a Distributed consensus Riemannian Alternating Direction Method of Multipliers (DR-ADMM) algorithm that aggregates local agent models into a global model. We evaluate the efficacy of our method through numerical experiments conducted on a quantum simulator in classical hardware. We use real-world, non-stationary elevation datasets of NASA's Shuttle Radar Topography Mission and synthetic datasets generated by Quantum Gaussian Processes. Beyond modeling advantages, our framework highlights potential computational speedups that quantum hardware may provide, particularly in Gaussian processes and distributed optimization.

I introduce a novel mathematical framework integrating topological dynamics, operator algebras, and ergodic geometry to study lattices of asynchronous metric dynamical systems. Each node in the lattice carries an internal flow represented by a one-parameter family of operators, evolving on its own time scale. I formalize stratified state spaces capturing multiple levels of synchronized behavior, define an asynchronous evolution metric that quantifies phase-offset distances between subsystems, and characterize emergent coherent topologies arising when subsystems synchronize. Within this framework, I develop formal operators for the evolution of each subsystem and give precise conditions under which phase-aligned synchronization occurs across the lattice. The main results include: (1) the existence and uniqueness of coherent (synchronized) states under a contractive coupling condition, (2) stability of these coherent states and criteria for their emergence as a collective phase transition in a continuous operator topology, and (3) the influence of symmetries, with group-invariant coupling leading to flow-invariant synchrony subspaces and structured cluster dynamics. Proofs are given for each theorem, demonstrating full mathematical rigor. In a final section, I discuss hypothetical applications of this framework to symbolic lattice systems (e.g. subshifts), to invariant group actions on dynamical lattices, and to operator fields over stratified manifolds in the spirit of noncommutative geometry. Throughout, I write in the first person to emphasize the exploratory nature of this work. The paper avoids any reference to cosmology or observers, focusing instead on clean, formal mathematics suitable for a broad array of dynamical systems.

We present Piecewise Rectified Flow (PeRFlow), a flow-based method for accelerating diffusion models. PeRFlow divides the sampling process of generative flows into several time windows and straightens the trajectories in each interval via the reflow operation, thereby approaching piecewise linear flows. PeRFlow achieves superior performance in a few-step generation. Moreover, through dedicated parameterizations, the obtained PeRFlow models show advantageous transfer ability, serving as universal plug-and-play accelerators that are compatible with various workflows based on the pre-trained diffusion models. The implementations of training and inference are fully open-sourced. https://github.com/magic-research/piecewise-rectified-flow

This paper introduces Opus, a novel framework for generating and optimizing Workflows tailored to complex Business Process Outsourcing (BPO) use cases, focusing on cost reduction and quality enhancement while adhering to established industry processes and operational constraints. Our approach generates executable Workflows from Intention, defined as the alignment of Client Input, Client Output, and Process Context. These Workflows are represented as Directed Acyclic Graphs (DAGs), with nodes as Tasks consisting of sequences of executable Instructions, including tools and human expert reviews. We adopt a two-phase methodology: Workflow Generation and Workflow Optimization. In the Generation phase, Workflows are generated using a Large Work Model (LWM) informed by a Work Knowledge Graph (WKG) that encodes domain-specific procedural and operational knowledge. In the Optimization phase, Workflows are transformed into Workflow Graphs (WFGs), where optimal Workflows are determined through path optimization. Our experiments demonstrate that state-of-the-art Large Language Models (LLMs) face challenges in reliably retrieving detailed process data as well as generating industry-compliant workflows. The key contributions of this paper include: - The integration of a Work Knowledge Graph (WKG) into a Large Work Model (LWM), enabling the generation of context-aware, semantically aligned, structured and auditable Workflows. - A two-phase approach that combines Workflow Generation from Intention with graph-based Workflow Optimization. - Opus Alpha 1 Large and Opus Alpha 1 Small, models that outperform state-of-the-art LLMs by 38\% and 29\% respectively in Workflow Generation for a Medical Coding use case.

Neural Radiance Field training can be accelerated through the use of grid-based representations in NeRF's learned mapping from spatial coordinates to colors and volumetric density. However, these grid-based approaches lack an explicit understanding of scale and therefore often introduce aliasing, usually in the form of jaggies or missing scene content. Anti-aliasing has previously been addressed by mip-NeRF 360, which reasons about sub-volumes along a cone rather than points along a ray, but this approach is not natively compatible with current grid-based techniques. We show how ideas from rendering and signal processing can be used to construct a technique that combines mip-NeRF 360 and grid-based models such as Instant NGP to yield error rates that are 8% - 77% lower than either prior technique, and that trains 24x faster than mip-NeRF 360.

Large language model (LLM)-based systems are becoming increasingly popular for solving tasks by constructing executable workflows that interleave LLM calls, information retrieval, tool use, code execution, memory updates, and verification. This survey reviews recent methods for designing and optimizing such workflows, which we treat as agentic computation graphs (ACGs). We organize the literature based on when workflow structure is determined, where structure refers to which components or agents are present, how they depend on each other, and how information flows between them. This lens distinguishes static methods, which fix a reusable workflow scaffold before deployment, from dynamic methods, which select, generate, or revise the workflow for a particular run before or during execution. We further organize prior work along three dimensions: when structure is determined, what part of the workflow is optimized, and which evaluation signals guide optimization (e.g., task metrics, verifier signals, preferences, or trace-derived feedback). We also distinguish reusable workflow templates, run-specific realized graphs, and execution traces, separating reusable design choices from the structures actually deployed in a given run and from realized runtime behavior. Finally, we outline a structure-aware evaluation perspective that complements downstream task metrics with graph-level properties, execution cost, robustness, and structural variation across inputs. Our goal is to provide a clear vocabulary, a unified framework for positioning new methods, a more comparable view of existing body of literature, and a more reproducible evaluation standard for future work in workflow optimizations for LLM agents.

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

Single-stage neural combinatorial optimization solvers have achieved near-optimal results on various small-scale combinatorial optimization (CO) problems without requiring expert knowledge. However, these solvers exhibit significant performance degradation when applied to large-scale CO problems. Recently, two-stage neural methods motivated by divide-and-conquer strategies have shown efficiency in addressing large-scale CO problems. Nevertheless, the performance of these methods highly relies on problem-specific heuristics in either the dividing or the conquering procedure, which limits their applicability to general CO problems. Moreover, these methods employ separate training schemes and ignore the interdependencies between the dividing and conquering strategies, often leading to sub-optimal solutions. To tackle these drawbacks, this article develops a unified neural divide-and-conquer framework (i.e., UDC) for solving general large-scale CO problems. UDC offers a Divide-Conquer-Reunion (DCR) training method to eliminate the negative impact of a sub-optimal dividing policy. Employing a high-efficiency Graph Neural Network (GNN) for global instance dividing and a fixed-length sub-path solver for conquering divided sub-problems, the proposed UDC framework demonstrates extensive applicability, achieving superior performance in 10 representative large-scale CO problems. The code is available at https://github.com/CIAM-Group/NCO_code/tree/main/single_objective/UDC-Large-scale-CO-master.

Recent innovation in large language models (LLMs), and their myriad use-cases have rapidly driven up the compute capacity demand for datacenter GPUs. Several cloud providers and other enterprises have made substantial plans of growth in their datacenters to support these new workloads. One of the key bottleneck resources in datacenters is power, and given the increasing model sizes of LLMs, they are becoming increasingly power intensive. In this paper, we show that there is a significant opportunity to oversubscribe power in LLM clusters. Power oversubscription improves the power efficiency of these datacenters, allowing more deployable servers per datacenter, and reduces the deployment time, since building new datacenters is slow. We extensively characterize the power consumption patterns of a variety of LLMs and their configurations. We identify the differences between the inference and training power consumption patterns. Based on our analysis of these LLMs, we claim that the average and peak power utilization in LLM clusters for inference should not be very high. Our deductions align with the data from production LLM clusters, revealing that inference workloads offer substantial headroom for power oversubscription. However, the stringent set of telemetry and controls that GPUs offer in a virtualized environment, makes it challenging to have a reliable and robust power oversubscription mechanism. We propose POLCA, our framework for power oversubscription that is robust, reliable, and readily deployable for GPU clusters. Using open-source models to replicate the power patterns observed in production, we simulate POLCA and demonstrate that we can deploy 30% more servers in the same GPU cluster for inference, with minimal performance loss

Stars on the AGB can exhibit acoustic pulsation modes of different radial orders, along with non-radial modes. These pulsations are essential to the mass-loss process and influence the evolutionary pathways of AGB stars. P-L relations serve as a valuable diagnostic for understanding stellar evolution along the AGB. 3D RHD simulations provide a powerful tool for investigating pulsation phenomena driven by convective processes and their non-linear coupling with stellar oscillations. We investigate multi-mode pulsations in AGB stars using advanced 3D 'star-in-a-box' simulations with the CO5BOLD code. Signatures of these multi-mode pulsations were weak in our previous 3D models. Our focus is on identifying and characterising the various pulsation modes, examining their persistence and transitions, and comparing the results with 1D model predictions and observational data where applicable. We produced a new model grid comprising AGB stars with current masses of 0.7, 0.8, and 1,M_{odot}. Fourier analysis was applied to dynamic, time-dependent quantities to extract dominant pulsation modes and their corresponding periods. Additionally, wavelet transforms were employed to identify mode-switching behaviour over time. The models successfully reproduce the P-L sequences found in AGB stars. Mode-switching phenomena are found in both the models and wavelet analyses of observational data, allowing us to infer similarities in the underlying pulsation dynamics. These 3D simulations highlight the natural emergence of multi-mode pulsations, including both radial and non-radial modes, driven by the self-consistent interplay of convection and oscillations. Our findings underscore the value of 3D RHD models in capturing the non-linear behaviour of AGB pulsations, providing insights into mode switching, envelope structures, and potential links to episodic mass-loss events.

Coordinating workflows across heterogeneous control systems remains a central challenge in safety-critical environments such as scientific facilities, industrial plants, and energy infrastructures. Language-model-driven agents offer a natural interface for these tasks, but existing approaches often lack scalability, reliability, and human oversight. We introduce the Alpha Berkeley Framework, a production-ready architecture for scalable agentic systems that integrate conversational context with robust tool orchestration. The framework features dynamic capability classification to select only relevant tools per task, a plan-first orchestration model that generates execution plans with explicit dependencies and optional human approval, context-aware task extraction that combines dialogue history with external memory and domain resources, and production-ready execution environments with checkpointing, artifact management, and modular deployment. We demonstrate its versatility through two case studies: a tutorial-style wind farm monitoring example and a deployment at the Advanced Light Source particle accelerator. These results establish Alpha Berkeley as a reliable and transparent framework for agentic systems in high-stakes domains.

Training competitive deep video models is an order of magnitude slower than training their counterpart image models. Slow training causes long research cycles, which hinders progress in video understanding research. Following standard practice for training image models, video model training assumes a fixed mini-batch shape: a specific number of clips, frames, and spatial size. However, what is the optimal shape? High resolution models perform well, but train slowly. Low resolution models train faster, but they are inaccurate. Inspired by multigrid methods in numerical optimization, we propose to use variable mini-batch shapes with different spatial-temporal resolutions that are varied according to a schedule. The different shapes arise from resampling the training data on multiple sampling grids. Training is accelerated by scaling up the mini-batch size and learning rate when shrinking the other dimensions. We empirically demonstrate a general and robust grid schedule that yields a significant out-of-the-box training speedup without a loss in accuracy for different models (I3D, non-local, SlowFast), datasets (Kinetics, Something-Something, Charades), and training settings (with and without pre-training, 128 GPUs or 1 GPU). As an illustrative example, the proposed multigrid method trains a ResNet-50 SlowFast network 4.5x faster (wall-clock time, same hardware) while also improving accuracy (+0.8% absolute) on Kinetics-400 compared to the baseline training method. Code is available online.

Multi-robot systems require scalable and federated methods to model complex environments under computational and communication constraints. Gaussian Processes (GPs) offer robust probabilistic modeling, but suffer from cubic computational complexity, limiting their applicability in large-scale deployments. To address this challenge, we introduce the pxpGP, a novel distributed GP framework tailored for both centralized and decentralized large-scale multi-robot networks. Our approach leverages sparse variational inference to generate a local compact pseudo-representation. We introduce a sparse variational optimization scheme that bounds local pseudo-datasets and formulate a global scaled proximal-inexact consensus alternating direction method of multipliers (ADMM) with adaptive parameter updates and warm-start initialization. Experiments on synthetic and real-world datasets demonstrate that pxpGP and its decentralized variant, dec-pxpGP, outperform existing distributed GP methods in hyperparameter estimation and prediction accuracy, particularly in large-scale networks.

We present X^3 (pronounced XCube), a novel generative model for high-resolution sparse 3D voxel grids with arbitrary attributes. Our model can generate millions of voxels with a finest effective resolution of up to 1024^3 in a feed-forward fashion without time-consuming test-time optimization. To achieve this, we employ a hierarchical voxel latent diffusion model which generates progressively higher resolution grids in a coarse-to-fine manner using a custom framework built on the highly efficient VDB data structure. Apart from generating high-resolution objects, we demonstrate the effectiveness of XCube on large outdoor scenes at scales of 100mtimes100m with a voxel size as small as 10cm. We observe clear qualitative and quantitative improvements over past approaches. In addition to unconditional generation, we show that our model can be used to solve a variety of tasks such as user-guided editing, scene completion from a single scan, and text-to-3D. More results and details can be found at https://research.nvidia.com/labs/toronto-ai/xcube/.

Power grid operation is becoming more complex due to the increase in generation of renewable energy. The recent series of Learning To Run a Power Network (L2RPN) competitions have encouraged the use of artificial agents to assist human dispatchers in operating power grids. However, the combinatorial nature of the action space poses a challenge to both conventional optimizers and learned controllers. Action space factorization, which breaks down decision-making into smaller sub-tasks, is one approach to tackle the curse of dimensionality. In this study, we propose a centrally coordinated multi-agent (CCMA) architecture for action space factorization. In this approach, regional agents propose actions and subsequently a coordinating agent selects the final action. We investigate several implementations of the CCMA architecture, and benchmark in different experimental settings against various L2RPN baseline approaches. The CCMA architecture exhibits higher sample efficiency and superior final performance than the baseline approaches. The results suggest high potential of the CCMA approach for further application in higher-dimensional L2RPN as well as real-world power grid settings.

Fast, geometry-generalizing surrogates for unsteady flow remain challenging. We present a time-dependent, geometry-aware Deep Operator Network that predicts velocity fields for moderate-Re flows around parametric and non-parametric shapes. The model encodes geometry via a signed distance field (SDF) trunk and flow history via a CNN branch, trained on 841 high-fidelity simulations. On held-out shapes, it attains sim 5% relative L2 single-step error and up to 1000X speedups over CFD. We provide physics-centric rollout diagnostics, including phase error at probes and divergence norms, to quantify long-horizon fidelity. These reveal accurate near-term transients but error accumulation in fine-scale wakes, most pronounced for sharp-cornered geometries. We analyze failure modes and outline practical mitigations. Code, splits, and scripts are openly released at: https://github.com/baskargroup/TimeDependent-DeepONet to support reproducibility and benchmarking.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Advancements in computing power have made it possible to numerically simulate large-scale fluid-mechanical and/or particulate systems, many of which are integral to core industrial processes. Among the different numerical methods available, the discrete element method (DEM) provides one of the most accurate representations of a wide range of physical systems involving granular and discontinuous materials. Consequently, DEM has become a widely accepted approach for tackling engineering problems connected to granular flows and powder mechanics. Additionally, DEM can be integrated with grid-based computational fluid dynamics (CFD) methods, enabling the simulation of chemical processes taking place, e.g., in fluidized beds. However, DEM is computationally intensive because of the intrinsic multiscale nature of particulate systems, restricting simulation duration or number of particles. Towards this end, NeuralDEM presents an end-to-end approach to replace slow numerical DEM routines with fast, adaptable deep learning surrogates. NeuralDEM is capable of picturing long-term transport processes across different regimes using macroscopic observables without any reference to microscopic model parameters. First, NeuralDEM treats the Lagrangian discretization of DEM as an underlying continuous field, while simultaneously modeling macroscopic behavior directly as additional auxiliary fields. Second, NeuralDEM introduces multi-branch neural operators scalable to real-time modeling of industrially-sized scenarios - from slow and pseudo-steady to fast and transient. Such scenarios have previously posed insurmountable challenges for deep learning models. Notably, NeuralDEM faithfully models coupled CFD-DEM fluidized bed reactors of 160k CFD cells and 500k DEM particles for trajectories of 28s. NeuralDEM will open many new doors to advanced engineering and much faster process cycles.

Context. Understanding how the shape of cloud particle size distributions affects the atmospheric properties of sub-stellar atmospheres is a key area to explore, particularly in the JWST era of broad wavelength coverage, where observations are sensitive to particle size distributions. It is therefore important to elucidate how underlying cloud microphysical processes influence the size distribution, in order to better understand how clouds affect observed atmospheric properties. Aims. In this follow-up paper, we aim to extend our sub-stellar atmosphere microphysical cloud formation framework from Paper I to include effects of assuming a polydisperse gamma particle size distribution, requiring a three-moment solution set of equations. Methods. We develop a three-moment framework for sub-stellar mineral cloud particle microphysical nucleation, condensation, evaporation and collisional growth assuming a gamma distribution. As in the previous paper, we demonstrate the effects of polydispersity using a simple one-dimensional Y-dwarf KCl cloud formation scenario, and compare the results with the monodisperse case. Results. Our three-moment scheme provides a generalised framework applicable to any size distribution with a defined moment generation expression. In our test case, we show that the gamma distribution evolves with altitude, initially broad at the cloud base and narrowing at lower pressures. We find that differences between the gamma and monodisperse cloud structures can be significant, depending on the surface gravity of the atmosphere. Conclusions. We present a self-consistent framework for including the effects of polydispersity for sub-stellar microphysical cloud studies using the moment method.

Neural fields, mapping low-dimensional input coordinates to corresponding signals, have shown promising results in representing various signals. Numerous methodologies have been proposed, and techniques employing MLPs and grid representations have achieved substantial success. MLPs allow compact and high expressibility, yet often suffer from spectral bias and slow convergence speed. On the other hand, methods using grids are free from spectral bias and achieve fast training speed, however, at the expense of high spatial complexity. In this work, we propose a novel way for exploiting both MLPs and grid representations in neural fields. Unlike the prevalent methods that combine them sequentially (extract features from the grids first and feed them to the MLP), we inject spectral bias-free grid representations into the intermediate features in the MLP. More specifically, we suggest a Coordinate-Aware Modulation (CAM), which modulates the intermediate features using scale and shift parameters extracted from the grid representations. This can maintain the strengths of MLPs while mitigating any remaining potential biases, facilitating the rapid learning of high-frequency components. In addition, we empirically found that the feature normalizations, which have not been successful in neural filed literature, proved to be effective when applied in conjunction with the proposed CAM. Experimental results demonstrate that CAM enhances the performance of neural representation and improves learning stability across a range of signals. Especially in the novel view synthesis task, we achieved state-of-the-art performance with the least number of parameters and fast training speed for dynamic scenes and the best performance under 1MB memory for static scenes. CAM also outperforms the best-performing video compression methods using neural fields by a large margin.

We propose a new representation for encoding 3D shapes as neural fields. The representation is designed to be compatible with the transformer architecture and to benefit both shape reconstruction and shape generation. Existing works on neural fields are grid-based representations with latents defined on a regular grid. In contrast, we define latents on irregular grids, enabling our representation to be sparse and adaptive. In the context of shape reconstruction from point clouds, our shape representation built on irregular grids improves upon grid-based methods in terms of reconstruction accuracy. For shape generation, our representation promotes high-quality shape generation using auto-regressive probabilistic models. We show different applications that improve over the current state of the art. First, we show results for probabilistic shape reconstruction from a single higher resolution image. Second, we train a probabilistic model conditioned on very low resolution images. Third, we apply our model to category-conditioned generation. All probabilistic experiments confirm that we are able to generate detailed and high quality shapes to yield the new state of the art in generative 3D shape modeling.

Lagrangian turbulence lies at the core of numerous applied and fundamental problems related to the physics of dispersion and mixing in engineering, bio-fluids, atmosphere, oceans, and astrophysics. Despite exceptional theoretical, numerical, and experimental efforts conducted over the past thirty years, no existing models are capable of faithfully reproducing statistical and topological properties exhibited by particle trajectories in turbulence. We propose a machine learning approach, based on a state-of-the-art diffusion model, to generate single-particle trajectories in three-dimensional turbulence at high Reynolds numbers, thereby bypassing the need for direct numerical simulations or experiments to obtain reliable Lagrangian data. Our model demonstrates the ability to reproduce most statistical benchmarks across time scales, including the fat-tail distribution for velocity increments, the anomalous power law, and the increased intermittency around the dissipative scale. Slight deviations are observed below the dissipative scale, particularly in the acceleration and flatness statistics. Surprisingly, the model exhibits strong generalizability for extreme events, producing events of higher intensity and rarity that still match the realistic statistics. This paves the way for producing synthetic high-quality datasets for pre-training various downstream applications of Lagrangian turbulence.

Data fields sampled on irregularly spaced points arise in many applications in the sciences and engineering. For regular grids, Convolutional Neural Networks (CNNs) have been successfully used to gaining benefits from weight sharing and invariances. We generalize CNNs by introducing methods for data on unstructured point clouds based on Generalized Moving Least Squares (GMLS). GMLS is a non-parametric technique for estimating linear bounded functionals from scattered data, and has recently been used in the literature for solving partial differential equations. By parameterizing the GMLS estimator, we obtain learning methods for operators with unstructured stencils. In GMLS-Nets the necessary calculations are local, readily parallelizable, and the estimator is supported by a rigorous approximation theory. We show how the framework may be used for unstructured physical data sets to perform functional regression to identify associated differential operators and to regress quantities of interest. The results suggest the architectures to be an attractive foundation for data-driven model development in scientific machine learning applications.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

Neural processes (NPs) are a class of models that learn stochastic processes directly from data and can be used for inference, sampling and conditional sampling. We introduce a new NP model based on flow matching, a generative modeling paradigm that has demonstrated strong performance on various data modalities. Following the NP training framework, the model provides amortized predictions of conditional distributions over any arbitrary points in the data. Compared to previous NP models, our model is simple to implement and can be used to sample from conditional distributions using an ODE solver, without requiring auxiliary conditioning methods. In addition, the model provides a controllable tradeoff between accuracy and running time via the number of steps in the ODE solver. We show that our model outperforms previous state-of-the-art neural process methods on various benchmarks including synthetic 1D Gaussian processes data, 2D images, and real-world weather data.

Advancements in high-computing devices increase the necessity for improved and new understanding and development of smart manufacturing factories. Discrete-event models with simulators have been shown to be critical to architect, designing, building, and operating the manufacturing of semiconductor chips. The diffusion, implantation, and lithography machines have intricate processes due to their feedforward and feedback connectivity. The dataset collected from simulations of the factory models holds the promise of generating valuable machine-learning models. As surrogate data-based models, their executions are highly efficient compared to the physics-based counterpart models. For the development of surrogate models, it is beneficial to have publicly available benchmark simulation models that are grounded in factory models that have concise structures and accurate behaviors. Hence, in this research, a dataset is devised and constructed based on a benchmark model of an Intel semiconductor fabrication factory. The model is formalized using the Parallel Discrete-Event System Specification and executed using the DEVS-Suite simulator. The time series dataset is constructed using discrete-event time trajectories. This dataset is further analyzed and used to develop baseline univariate and multivariate machine learning models. The dataset can also be utilized in the machine learning community for behavioral analysis based on formalized and scalable component-based discrete-event models and simulations.

AI agents are increasingly deployed in multi-tenant cloud environments, where they execute diverse tool calls within sandboxed containers, each call with distinct resource demands and rapid fluctuations. We present a systematic characterization of OS-level resource dynamics in sandboxed AI coding agents, analyzing 144 software engineering tasks from the SWE-rebench benchmark across two LLM models. Our measurements reveal that (1) OS-level execution (tool calls, container and agent initialization) accounts for 56-74% of end-to-end task latency; (2) memory, not CPU, is the concurrency bottleneck; (3) memory spikes are tool-call-driven with a up to 15.4x peak-to-average ratio; and (4) resource demands are highly unpredictable across tasks, runs, and models. Comparing these characteristics against serverless, microservice, and batch workloads, we identify three mismatches in existing resource controls: a granularity mismatch (container-level policies vs. tool-call-level dynamics), a responsiveness mismatch (user-space reaction vs. sub-second unpredictable bursts), and an adaptability mismatch (history-based prediction vs. non-deterministic stateful execution). We propose AgentCgroup, an intent-driven eBPF-based resource controller that exploits agents ability to declare resource needs and reconstruct execution strategies, using hierarchical cgroup structures aligned with tool-call boundaries, in-kernel enforcement via sched_ext and memcg_bpf_ops, and runtime-adaptive policies. Preliminary evaluation demonstrates improved multi-tenant isolation and reduced resource waste. AgentCgroup is open-source at https://github.com/eunomia-bpf/agentcgroup

Accurate forecasts for day-ahead photovoltaic (PV) power generation are crucial to support a high PV penetration rate in the local electricity grid and to assure stability in the grid. We use state-of-the-art tree-based machine learning methods to produce such forecasts and, unlike previous studies, we hereby account for (i) the effects various meteorological as well as astronomical features have on PV power production, and this (ii) at coarse as well as granular spatial locations. To this end, we use data from Belgium and forecast day-ahead PV power production at an hourly resolution. The insights from our study can assist utilities, decision-makers, and other stakeholders in optimizing grid operations, economic dispatch, and in facilitating the integration of distributed PV power into the electricity grid.

We study single-machine scheduling of jobs, each belonging to a job type that determines its duration distribution. We start by analyzing the scenario where the type characteristics are known and then move to two learning scenarios where the types are unknown: non-preemptive problems, where each started job must be completed before moving to another job; and preemptive problems, where job execution can be paused in the favor of moving to a different job. In both cases, we design algorithms that achieve sublinear excess cost, compared to the performance with known types, and prove lower bounds for the non-preemptive case. Notably, we demonstrate, both theoretically and through simulations, how preemptive algorithms can greatly outperform non-preemptive ones when the durations of different job types are far from one another, a phenomenon that does not occur when the type durations are known.

Nuclear fusion plays a pivotal role in the quest for reliable and sustainable energy production. A major roadblock to viable fusion power is understanding plasma turbulence, which significantly impairs plasma confinement, and is vital for next-generation reactor design. Plasma turbulence is governed by the nonlinear gyrokinetic equation, which evolves a 5D distribution function over time. Due to its high computational cost, reduced-order models are often employed in practice to approximate turbulent transport of energy. However, they omit nonlinear effects unique to the full 5D dynamics. To tackle this, we introduce GyroSwin, the first scalable 5D neural surrogate that can model 5D nonlinear gyrokinetic simulations, thereby capturing the physical phenomena neglected by reduced models, while providing accurate estimates of turbulent heat transport.GyroSwin (i) extends hierarchical Vision Transformers to 5D, (ii) introduces cross-attention and integration modules for latent 3Dleftrightarrow5D interactions between electrostatic potential fields and the distribution function, and (iii) performs channelwise mode separation inspired by nonlinear physics. We demonstrate that GyroSwin outperforms widely used reduced numerics on heat flux prediction, captures the turbulent energy cascade, and reduces the cost of fully resolved nonlinear gyrokinetics by three orders of magnitude while remaining physically verifiable. GyroSwin shows promising scaling laws, tested up to one billion parameters, paving the way for scalable neural surrogates for gyrokinetic simulations of plasma turbulence.

Triggered by the realization that AI emulators can rival the performance of traditional numerical weather prediction models running on HPC systems, there is now an increasing number of large AI models that address use cases such as forecasting, downscaling, or nowcasting. While the parallel developments in the AI literature focus on foundation models -- models that can be effectively tuned to address multiple, different use cases -- the developments on the weather and climate side largely focus on single-use cases with particular emphasis on mid-range forecasting. We close this gap by introducing Prithvi WxC, a 2.3 billion parameter foundation model developed using 160 variables from the Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2). Prithvi WxC employs an encoder-decoder-based architecture, incorporating concepts from various recent transformer models to effectively capture both regional and global dependencies in the input data. The model has been designed to accommodate large token counts to model weather phenomena in different topologies at fine resolutions. Furthermore, it is trained with a mixed objective that combines the paradigms of masked reconstruction with forecasting. We test the model on a set of challenging downstream tasks namely: Autoregressive rollout forecasting, Downscaling, Gravity wave flux parameterization, and Extreme events estimation. The pretrained model with 2.3 billion parameters, along with the associated fine-tuning workflows, has been publicly released as an open-source contribution via Hugging Face.

Learning PDE dynamics with neural solvers can significantly improve wall-clock efficiency and accuracy compared with classical numerical solvers. In recent years, foundation models for PDEs have largely adopted multi-scale windowed self-attention, with the scOT backbone in Poseidon serving as a representative example. However, because of their locality, truly globally consistent spectral coupling can only be propagated gradually through deep stacking and window shifting. This weakens global coupling and leads to error accumulation and drift during closed-loop rollouts. To address this, we propose DRIFT-Net. It employs a dual-branch design comprising a spectral branch and an image branch. The spectral branch is responsible for capturing global, large-scale low-frequency information, whereas the image branch focuses on local details and nonstationary structures. Specifically, we first perform controlled, lightweight mixing within the low-frequency range. Then we fuse the spectral and image paths at each layer via bandwise weighting, which avoids the width inflation and training instability caused by naive concatenation. The fused result is transformed back into the spatial domain and added to the image branch, thereby preserving both global structure and high-frequency details across scales. Compared with strong attention-based baselines, DRIFT-Net achieves lower error and higher throughput with fewer parameters under identical training settings and budget. On Navier--Stokes benchmarks, the relative L_{1} error is reduced by 7\%--54\%, the parameter count decreases by about 15\%, and the throughput remains higher than scOT. Ablation studies and theoretical analyses further demonstrate the stability and effectiveness of this design. The code is available at https://github.com/cruiseresearchgroup/DRIFT-Net.

Recent years have seen a surge in deep learning approaches to accelerate numerical solvers, which provide faithful but computationally intensive simulations of the physical world. These deep surrogates are generally trained in a supervised manner from limited amounts of data slowly generated by the same solver they intend to accelerate. We propose an open-source framework that enables the online training of these models from a large ensemble run of simulations. It leverages multiple levels of parallelism to generate rich datasets. The framework avoids I/O bottlenecks and storage issues by directly streaming the generated data. A training reservoir mitigates the inherent bias of streaming while maximizing GPU throughput. Experiment on training a fully connected network as a surrogate for the heat equation shows the proposed approach enables training on 8TB of data in 2 hours with an accuracy improved by 47% and a batch throughput multiplied by 13 compared to a traditional offline procedure.

The deployment of agent systems in an enterprise environment is often hindered by several challenges: common models lack domain-specific process knowledge, leading to disorganized plans, missing key tools, and poor execution stability. To address this, this paper introduces Routine, a multi-step agent planning framework designed with a clear structure, explicit instructions, and seamless parameter passing to guide the agent's execution module in performing multi-step tool-calling tasks with high stability. In evaluations conducted within a real-world enterprise scenario, Routine significantly increases the execution accuracy in model tool calls, increasing the performance of GPT-4o from 41.1% to 96.3%, and Qwen3-14B from 32.6% to 83.3%. We further constructed a Routine-following training dataset and fine-tuned Qwen3-14B, resulting in an accuracy increase to 88.2% on scenario-specific evaluations, indicating improved adherence to execution plans. In addition, we employed Routine-based distillation to create a scenario-specific, multi-step tool-calling dataset. Fine-tuning on this distilled dataset raised the model's accuracy to 95.5%, approaching GPT-4o's performance. These results highlight Routine's effectiveness in distilling domain-specific tool-usage patterns and enhancing model adaptability to new scenarios. Our experimental results demonstrate that Routine provides a practical and accessible approach to building stable agent workflows, accelerating the deployment and adoption of agent systems in enterprise environments, and advancing the technical vision of AI for Process.

Existing large language model (LLM) serving systems fall into two categories: 1) a unified system where prefill phase and decode phase are co-located on the same GPU, sharing the unified computational resource and storage, and 2) a disaggregated system where the two phases are disaggregated to different GPUs. The design of the disaggregated system addresses the latency interference and sophisticated scheduling issues in the unified system but leads to storage challenges including 1) replicated weights for both phases that prevent flexible deployment, 2) KV cache transfer overhead between the two phases, 3) storage imbalance that causes substantial wasted space of the GPU capacity, and 4) suboptimal resource adjustment arising from the difficulties in migrating KV cache. Such storage inefficiency delivers poor serving performance under high request rates. In this paper, we identify that the advantage of the disaggregated system lies in the disaggregated computation, i.e., partitioning the computational resource to enable the asynchronous computation of two phases. Thus, we propose a novel LLM serving system, semi-PD, characterized by disaggregated computation and unified storage. In semi-PD, we introduce a computation resource controller to achieve disaggregated computation at the streaming multi-processor (SM) level, and a unified memory manager to manage the asynchronous memory access from both phases. semi-PD has a low-overhead resource adjustment mechanism between the two phases, and a service-level objective (SLO) aware dynamic partitioning algorithm to optimize the SLO attainment. Compared to state-of-the-art systems, semi-PD maintains lower latency at higher request rates, reducing the average end-to-end latency per request by 1.27-2.58x on DeepSeek series models, and serves 1.55-1.72x more requests adhering to latency constraints on Llama series models.

The advent of universal time series forecasting models has revolutionized zero-shot forecasting across diverse domains, yet the critical role of data diversity in training these models remains underexplored. Existing large-scale time series datasets often suffer from inherent biases and imbalanced distributions, leading to suboptimal model performance and generalization. To address this gap, we introduce BLAST, a novel pre-training corpus designed to enhance data diversity through a balanced sampling strategy. First, BLAST incorporates 321 billion observations from publicly available datasets and employs a comprehensive suite of statistical metrics to characterize time series patterns. Then, to facilitate pattern-oriented sampling, the data is implicitly clustered using grid-based partitioning. Furthermore, by integrating grid sampling and grid mixup techniques, BLAST ensures a balanced and representative coverage of diverse patterns. Experimental results demonstrate that models pre-trained on BLAST achieve state-of-the-art performance with a fraction of the computational resources and training tokens required by existing methods. Our findings highlight the pivotal role of data diversity in improving both training efficiency and model performance for the universal forecasting task.

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

Electricity grid's resiliency and climate change strongly impact one another due to an array of technical and policy-related decisions that impact both. This paper introduces a physics-informed machine learning-based framework to enhance grid's resiliency. Specifically, when encountering disruptive events, this paper designs remedial control actions to prevent blackouts. The proposed Physics-Guided Reinforcement Learning (PG-RL) framework determines effective real-time remedial line-switching actions, considering their impact on power balance, system security, and grid reliability. To identify an effective blackout mitigation policy, PG-RL leverages power-flow sensitivity factors to guide the RL exploration during agent training. Comprehensive evaluations using the Grid2Op platform demonstrate that incorporating physical signals into RL significantly improves resource utilization within electric grids and achieves better blackout mitigation policies - both of which are critical in addressing climate change.

Structured LLM workflows, where specialized LLM sub-agents execute according to a predefined graph, have become a powerful abstraction for solving complex tasks. Optimizing such workflows, i.e., selecting configurations for each sub-agent to balance accuracy and latency, is challenging due to the combinatorial design space over model choices, reasoning budgets, and workflow structures. Existing cost-aware methods largely treat workflow optimization as a routing problem, selecting a configuration at inference time for each query according to the accuracy-latency objective used during training. We argue that structured LLM workflows can also be optimized from a compilation perspective: before deployment, the system can globally explore the workflow design space and construct a reusable set of workflow-level configurations spanning diverse accuracy-latency trade-offs. Drawing inspiration from machine learning compilers, we introduce FlowCompile, a structured LLM workflow compiler that performs compile-time design space exploration to identify a high-quality, reusable trade-off set. FlowCompile decomposes a workflow into sub-agents, profiles each sub-agent under diverse configurations, and composes these measurements through a structure-aware proxy to estimate workflow-level accuracy and latency. It then identifies diverse high-quality configurations in a single compile-time pass, without retraining or online adaptation. Experiments across diverse workflows and challenging benchmarks show that FlowCompile consistently outperforms heuristically optimized workflow configurations and routing-based baselines, delivering up to 6.4x speedup. The compiled configuration set further serves as a reusable optimization artifact, enabling flexible deployment under varying runtime preferences and supporting downstream selection or routing.

The variability of wind power supply can present substantial challenges to incorporating wind power into a grid system. Thus, Wind Power Forecasting (WPF) has been widely recognized as one of the most critical issues in wind power integration and operation. There has been an explosion of studies on wind power forecasting problems in the past decades. Nevertheless, how to well handle the WPF problem is still challenging, since high prediction accuracy is always demanded to ensure grid stability and security of supply. We present a unique Spatial Dynamic Wind Power Forecasting dataset: SDWPF, which includes the spatial distribution of wind turbines, as well as the dynamic context factors. Whereas, most of the existing datasets have only a small number of wind turbines without knowing the locations and context information of wind turbines at a fine-grained time scale. By contrast, SDWPF provides the wind power data of 134 wind turbines from a wind farm over half a year with their relative positions and internal statuses. We use this dataset to launch the Baidu KDD Cup 2022 to examine the limit of current WPF solutions. The dataset is released at https://aistudio.baidu.com/aistudio/competition/detail/152/0/datasets.

Neural Radiance Fields (NeRF) is a novel implicit 3D reconstruction method that shows immense potential and has been gaining increasing attention. It enables the reconstruction of 3D scenes solely from a set of photographs. However, its real-time rendering capability, especially for interactive real-time rendering of large-scale scenes, still has significant limitations. To address these challenges, in this paper, we propose a novel neural rendering system called UE4-NeRF, specifically designed for real-time rendering of large-scale scenes. We partitioned each large scene into different sub-NeRFs. In order to represent the partitioned independent scene, we initialize polygonal meshes by constructing multiple regular octahedra within the scene and the vertices of the polygonal faces are continuously optimized during the training process. Drawing inspiration from Level of Detail (LOD) techniques, we trained meshes of varying levels of detail for different observation levels. Our approach combines with the rasterization pipeline in Unreal Engine 4 (UE4), achieving real-time rendering of large-scale scenes at 4K resolution with a frame rate of up to 43 FPS. Rendering within UE4 also facilitates scene editing in subsequent stages. Furthermore, through experiments, we have demonstrated that our method achieves rendering quality comparable to state-of-the-art approaches. Project page: https://jamchaos.github.io/UE4-NeRF/.

This paper introduces a structural equation formulation that gives rise to a new family of quasi-periodic Gaussian processes, useful to process a broad class of natural and physiological signals. The proposed formulation simplifies generation and forecasting, and provides hyperparameter estimates, which we exploit in a convergent and consistent iterative estimation algorithm. A bootstrap approach for standard error estimation and confidence intervals is also provided. We demonstrate the computational and scaling benefits of the proposed approach on a broad class of problems, including water level tidal analysis, CO_{2} emission data, and sunspot numbers data. By leveraging the structural equations, our method reduces the cost of likelihood evaluations and predictions from O(k^2 p^2) to O(p^2), significantly improving scalability.

We present the 2D gyrofluid magnetic reconnection code GREENY (Gyrofluid Reconnection with Extended Electromagnetic Nonlinearity). After a brief introduction to gyrofluids, magnetic reconnection, and the implemented models, we discuss the numerical framework and the algorithmic treatment of the quasi-neutrality condition and Amperè's law. Next, we present solver tests, conservation laws, and the influence of artificial subgrid dissipation on Harris-sheet magnetic reconnection. Finally, we show different applications, initial conditions and present example simulations.

Advancement in finite element methods have become essential in various disciplines, and in particular for Computational Fluid Dynamics (CFD), driving research efforts for improved precision and efficiency. While Convolutional Neural Networks (CNNs) have found success in CFD by mapping meshes into images, recent attention has turned to leveraging Graph Neural Networks (GNNs) for direct mesh processing. This paper introduces a novel model merging Self-Attention with Message Passing in GNNs, achieving a 15\% reduction in RMSE on the well known flow past a cylinder benchmark. Furthermore, a dynamic mesh pruning technique based on Self-Attention is proposed, that leads to a robust GNN-based multigrid approach, also reducing RMSE by 15\%. Additionally, a new self-supervised training method based on BERT is presented, resulting in a 25\% RMSE reduction. The paper includes an ablation study and outperforms state-of-the-art models on several challenging datasets, promising advancements similar to those recently achieved in natural language and image processing. Finally, the paper introduces a dataset with meshes larger than existing ones by at least an order of magnitude. Code and Datasets will be released at https://github.com/DonsetPG/multigrid-gnn.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.