Daily Papers

Despite the popularity of multi-agent reinforcement learning (RL) in simulated and two-player applications, its success in messy real-world applications has been limited. A key challenge lies in its generalizability across problem variations, a common necessity for many real-world problems. Contextual reinforcement learning (CRL) formalizes learning policies that generalize across problem variations. However, the lack of standardized benchmarks for multi-agent CRL has hindered progress in the field. Such benchmarks are desired to be based on real-world applications to naturally capture the many open challenges of real-world problems that affect generalization. To bridge this gap, we propose IntersectionZoo, a comprehensive benchmark suite for multi-agent CRL through the real-world application of cooperative eco-driving in urban road networks. The task of cooperative eco-driving is to control a fleet of vehicles to reduce fleet-level vehicular emissions. By grounding IntersectionZoo in a real-world application, we naturally capture real-world problem characteristics, such as partial observability and multiple competing objectives. IntersectionZoo is built on data-informed simulations of 16,334 signalized intersections derived from 10 major US cities, modeled in an open-source industry-grade microscopic traffic simulator. By modeling factors affecting vehicular exhaust emissions (e.g., temperature, road conditions, travel demand), IntersectionZoo provides one million data-driven traffic scenarios. Using these traffic scenarios, we benchmark popular multi-agent RL and human-like driving algorithms and demonstrate that the popular multi-agent RL algorithms struggle to generalize in CRL settings.

In recent years, Physics-Informed Neural Networks (PINNs) have emerged as a powerful and robust framework for solving nonlinear differential equations across a wide range of scientific and engineering disciplines, including biology, geophysics, astrophysics and fluid dynamics. In the PINN framework, the governing partial differential equations, along with initial and boundary conditions, are encoded directly into the loss function, enabling the network to learn solutions that are consistent with the underlying physics. In this work, we employ the PINN framework to solve the dimensionless Navier-Stokes equations for three two-dimensional incompressible, steady, laminar flow problems without using any labeled data. The boundary and initial conditions are enforced in a hard manner, ensuring they are satisfied exactly rather than penalized during training. We validate the PINN predicted velocity profiles, drag coefficients and pressure profiles against the conventional computational fluid dynamics (CFD) simulations for moderate to high values of Reynolds number (Re). It is observed that the PINN predictions show good agreement with the CFD results at lower Re. We also extend our analysis to a transient condition and find that our method is equally capable of simulating complex time-dependent flow dynamics. To quantitatively assess the accuracy, we compute the L_2 normalized error, which lies in the range O(10^{-4}) - O(10^{-1}) for our chosen case studies.

High-fidelity scientific simulations are now producing unprecedented amounts of data, creating a storage and analysis bottleneck. A single simulation can generate tremendous data volumes, often forcing researchers to discard valuable information. A prime example of this is plasma turbulence described by the gyrokinetic equations: nonlinear, multiscale, and 5D in phase space. It constitutes one of the most computationally demanding frontiers of modern science, with runs taking weeks and yielding tens of terabytes of data dumps. The increasing storage demands underscore the importance of compression. However, reconstructed snapshots do not necessarily preserve essential physical quantities. We present a spatiotemporal evaluation pipeline, accounting for structural phenomena and multi-scale transient fluctuations to assess the degree of physical fidelity. Indeed, we find that various compression techniques lack preservation of both spatial mode structure and temporal turbulence characteristics. Therefore, we explore Physics-Informed Neural Compression (PINC), which incorporates physics-informed losses tailored to gyrokinetics and enables extreme compressions ratios of over 70,000x. Entropy coding on top of PINC further pushes it to 120,000x. This direction provides a viable and scalable solution to the prohibitive storage demands of gyrokinetics, enabling post-hoc analyses that were previously infeasible.

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

Many biological processes involve numerous coupled degrees of freedom, yet free-energy estimation is often restricted to one-dimensional profiles to mitigate the high computational cost of multidimensional sampling. In this work, we extend Fokker--Planck Score Learning (FPSL) to efficiently reconstruct two-dimensional free-energy landscapes from non-equilibrium molecular dynamics simulations using different types of collective variables. We show that explicitly modeling orthogonal degrees of freedom reveals insights hidden in one-dimensional projections at negligible computational overhead. Additionally, exploiting symmetries in the underlying landscape enhances reconstruction accuracy, while regularization techniques ensure numerical robustness in sparsely sampled regions. We validate our approach on three distinct systems: the conformational dynamics of alanine dipeptide, as well as coarse-grained and all-atom models of solute permeation through lipid bilayers. We demonstrate that, because FPSL learns a smooth score function rather than histogram-based densities, it overcomes the exponential scaling of grid-based methods, establishing it as a data-efficient and scalable tool for multidimensional free-energy estimation.

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

We introduce GS2E (Gaussian Splatting to Event), a large-scale synthetic event dataset for high-fidelity event vision tasks, captured from real-world sparse multi-view RGB images. Existing event datasets are often synthesized from dense RGB videos, which typically lack viewpoint diversity and geometric consistency, or depend on expensive, difficult-to-scale hardware setups. GS2E overcomes these limitations by first reconstructing photorealistic static scenes using 3D Gaussian Splatting, and subsequently employing a novel, physically-informed event simulation pipeline. This pipeline generally integrates adaptive trajectory interpolation with physically-consistent event contrast threshold modeling. Such an approach yields temporally dense and geometrically consistent event streams under diverse motion and lighting conditions, while ensuring strong alignment with underlying scene structures. Experimental results on event-based 3D reconstruction demonstrate GS2E's superior generalization capabilities and its practical value as a benchmark for advancing event vision research.

Acquisition of large datasets for three-dimensional (3D) partial differential equations are usually very expensive. Physics-informed neural operator (PINO) eliminates the high costs associated with generation of training datasets, and shows great potential in a variety of partial differential equations. In this work, we employ physics-informed neural operator, encoding the large-eddy simulation (LES) equations directly into the neural operator for simulating three-dimensional incompressible turbulent flows. We develop the LESnets (Large-Eddy Simulation nets) by adding large-eddy simulation equations to two different data-driven models, including Fourier neural operator (FNO) and implicit Fourier neural operator (IFNO) without using label data. Notably, by leveraging only PDE constraints to learn the spatio-temporal dynamics problem, LESnets retains the computational efficiency of data-driven approaches while obviating the necessity for data. Meanwhile, using large-eddy simulation equations as PDE constraints makes it possible to efficiently predict complex turbulence at coarse grids. We investigate the performance of the LESnets with two standard three-dimensional turbulent flows: decaying homogeneous isotropic turbulence and temporally evolving turbulent mixing layer. In the numerical experiments, the LESnets model shows a similar or even better accuracy as compared to traditional large-eddy simulation and data-driven models of FNO and IFNO. Moreover, the well-trained LESnets is significantly faster than traditional LES, and has a similar efficiency as the data-driven FNO and IFNO models. Thus, physics-informed neural operators have a strong potential for 3D nonlinear engineering applications.

We apply a physics-informed deep-learning approach the PINN approach to the Black-Scholes equation for pricing American and European options. We test our approach on both simulated as well as real market data, compare it to analytical/numerical benchmarks. Our model is able to accurately capture the price behaviour on simulation data, while also exhibiting reasonable performance for market data. We also experiment with the architecture and learning process of our PINN model to provide more understanding of convergence and stability issues that impact performance.

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

Traditional fluid dynamics simulation pipelines combine numerical solvers with rendering, producing highly realistic results but at considerable computational cost. Diffusion-based generative video models offer a faster alternative, yet often ignore physical laws and thus fail to capture consistent dynamics. We propose a physics-informed video diffusion framework that jointly generates visual outputs and physical states. Unlike prior two-stage approaches that first simulate the physical variables and then render, we directly integrate physics constraints into the generative process, enabling simultaneous prediction of physical states and realistic videos without a separate rendering step. Built on the two-dimensional shallow water equations with terrain topography, our method produces temporally coherent water flow while maintaining physical plausibility. Experiments show that it outperforms purely data-driven video diffusion baselines in both realism and physical fidelity, while generating videos significantly faster than traditional simulation-plus-rendering pipelines.

The precision, stability, and performance of lightweight high-strength steel structures in heavy machinery is affected by their highly nonlinear dynamics. This, in turn, makes control more difficult, simulation more computationally intensive, and achieving real-time autonomy, using standard approaches, impossible. Machine learning through data-driven, physics-informed and physics-inspired networks, however, promises more computationally efficient and accurate solutions to nonlinear dynamic problems. This study proposes a novel framework that has been developed to estimate real-time structural deflection in hydraulically actuated three-dimensional systems. It is based on SLIDE, a machine-learning-based method to estimate dynamic responses of mechanical systems subjected to forced excitations.~Further, an algorithm is introduced for the data acquisition from a hydraulically actuated system using randomized initial configurations and hydraulic pressures.~The new framework was tested on a hydraulically actuated flexible boom with various sensor combinations and lifting various payloads. The neural network was successfully trained in less time using standard parameters from PyTorch, ADAM optimizer, the various sensor inputs, and minimal output data. The SLIDE-trained neural network accelerated deflection estimation solutions by a factor of 10^7 in reference to flexible multibody simulation batches and provided reasonable accuracy. These results support the studies goal of providing robust, real-time solutions for control, robotic manipulators, structural health monitoring, and automation problems.

Body dynamics are crucial information for the analysis of human motions in important research fields, ranging from biomechanics, sports science to computer vision and graphics. Modern approaches collect the body dynamics, external reactive force specifically, via force plates, synchronizing with human motion capture data, and learn to estimate the dynamics from a black-box deep learning model. Being specialized devices, force plates can only be installed in laboratory setups, imposing a significant limitation on the learning of human dynamics. To this end, we propose a novel method for estimating human ground reaction dynamics directly from the more reliable motion capture data with physics laws and computational simulation as constrains. We introduce a highly accurate and robust method for computing ground reaction forces from motion capture data using Euler's integration scheme and PD algorithm. The physics-based reactive forces are used to inform the learning model about the physics-informed motion dynamics thus improving the estimation accuracy. The proposed approach was tested on the GroundLink dataset, outperforming the baseline model on: 1) the ground reaction force estimation accuracy compared to the force plates measurement; and 2) our simulated root trajectory precision. The implementation code is available at https://github.com/cuongle1206/Phys-GRD

In this work, we introduce an efficient generation procedure to produce synthetic multi-modal datasets of fluid simulations. The procedure can reproduce the dynamics of fluid flows and allows for exploring and learning various properties of their complex behavior, from distinct perspectives and modalities. We employ our framework to generate a set of thoughtfully designed training datasets, which attempt to span specific fluid simulation scenarios in a meaningful way. The properties of our contributions are demonstrated by evaluating recently published algorithms for the neural fluid simulation and fluid inverse rendering tasks using our benchmark datasets. Our contribution aims to fulfill the community's need for standardized training data, fostering more reproducibile and robust research.

Coordinating the motion between lower and upper limbs and aligning limb control with perception are substantial challenges in robotics, particularly in dynamic environments. To this end, we introduce an approach for enabling legged mobile manipulators to play badminton, a task that requires precise coordination of perception, locomotion, and arm swinging. We propose a unified reinforcement learning-based control policy for whole-body visuomotor skills involving all degrees of freedom to achieve effective shuttlecock tracking and striking. This policy is informed by a perception noise model that utilizes real-world camera data, allowing for consistent perception error levels between simulation and deployment and encouraging learned active perception behaviors. Our method includes a shuttlecock prediction model, constrained reinforcement learning for robust motion control, and integrated system identification techniques to enhance deployment readiness. Extensive experimental results in a variety of environments validate the robot's capability to predict shuttlecock trajectories, navigate the service area effectively, and execute precise strikes against human players, demonstrating the feasibility of using legged mobile manipulators in complex and dynamic sports scenarios.

Simulations are the best approximation to experimental laboratories in astrophysics and cosmology. However, the complexity, richness, and large size of their outputs severely limit the interpretability of their predictions. We describe a new, unbiased, and machine learning based approach to obtaining useful scientific insights from a broad range of simulations. The method can be used on today's largest simulations and will be essential to solve the extreme data exploration and analysis challenges posed by the Exascale era. Furthermore, this concept is so flexible, that it will also enable explorative access to observed data. Our concept is based on applying nonlinear dimensionality reduction to learn compact representations of the data in a low-dimensional space. The simulation data is projected onto this space for interactive inspection, visual interpretation, sample selection, and local analysis. We present a prototype using a rotational invariant hyperspherical variational convolutional autoencoder, utilizing a power distribution in the latent space, and trained on galaxies from IllustrisTNG simulation. Thereby, we obtain a natural Hubble tuning fork like similarity space that can be visualized interactively on the surface of a sphere by exploiting the power of HiPS tilings in Aladin Lite.

Machine learning-based surrogate models have emerged as a powerful tool to accelerate simulation-driven scientific workflows. However, their widespread adoption is hindered by the lack of large-scale, diverse, and standardized datasets tailored to physics-based simulations. While existing initiatives provide valuable contributions, many are limited in scope-focusing on specific physics domains, relying on fragmented tooling, or adhering to overly simplistic datamodels that restrict generalization. To address these limitations, we introduce PLAID (Physics-Learning AI Datamodel), a flexible and extensible framework for representing and sharing datasets of physics simulations. PLAID defines a unified standard for describing simulation data and is accompanied by a library for creating, reading, and manipulating complex datasets across a wide range of physical use cases (gitlab.com/drti/plaid). We release six carefully crafted datasets under the PLAID standard, covering structural mechanics and computational fluid dynamics, and provide baseline benchmarks using representative learning methods. Benchmarking tools are made available on Hugging Face, enabling direct participation by the community and contribution to ongoing evaluation efforts (huggingface.co/PLAIDcompetitions).

Data-driven simulators promise high data-efficiency for driving policy learning. When used for modelling interactions, this data-efficiency becomes a bottleneck: Small underlying datasets often lack interesting and challenging edge cases for learning interactive driving. We address this challenge by proposing a simulation method that uses in-painted ado vehicles for learning robust driving policies. Thus, our approach can be used to learn policies that involve multi-agent interactions and allows for training via state-of-the-art policy learning methods. We evaluate the approach for learning standard interaction scenarios in driving. In extensive experiments, our work demonstrates that the resulting policies can be directly transferred to a full-scale autonomous vehicle without making use of any traditional sim-to-real transfer techniques such as domain randomization.

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .

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.

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.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

Large Language Models (LLMs) are increasingly helpful in text generation, even writing code in programming languages based on user prompts written in natural language. They are even applied to generate simulation models for multibody systems from natural language. Research results suggest that LLMs surpass the mere replication of existing code examples, where some LLMs have been trained on an open-source multibody simulation code. However, for closed-source simulation software, such results are not to be expected as their ideas and concepts might differ from other publicly available ones. LLMs can hallucinate for knowledge-intensive tasks, such as model creation, which can lead to wrong responses. This is especially the case for the LLM unknown closed-source simulation software. The same applies to other internal knowledge kept private to protect intellectual property or data privacy. The Retrieval-Augmented Generation (RAG) approach might yield a solution for these knowledge-intensive tasks. This paper explores the application of RAG to closed-source simulation software and presents first experiments. After a brief introduction to LLMs, the RAG approach, and the simulation method applied by the close-source simulation software, several examples are provided to test LLMs' knowledge of the simulation software and the creation of simulation models using two RAG systems. The examples show promising results indicating the benefits of applying RAG systems to closed-source simulation software, helping to access their knowledge. Nevertheless, they also reveal gaps in the applied information and open questions for further research.

Training sophisticated machine learning (ML) models requires large datasets that are difficult or expensive to collect for many applications. If prior knowledge about system dynamics is available, mechanistic representations can be used to supplement real-world data. We present SimbaML (Simulation-Based ML), an open-source tool that unifies realistic synthetic dataset generation from ordinary differential equation-based models and the direct analysis and inclusion in ML pipelines. SimbaML conveniently enables investigating transfer learning from synthetic to real-world data, data augmentation, identifying needs for data collection, and benchmarking physics-informed ML approaches. SimbaML is available from https://pypi.org/project/simba-ml/.

Predicting the evolution of complex physical systems remains a central problem in science and engineering. Despite rapid progress in scientific Machine Learning (ML) models, a critical bottleneck is the lack of expensive real-world data, resulting in most current models being trained and validated on simulated data. Beyond limiting the development and evaluation of scientific ML, this gap also hinders research into essential tasks such as sim-to-real transfer. We introduce RealPDEBench, the first benchmark for scientific ML that integrates real-world measurements with paired numerical simulations. RealPDEBench consists of five datasets, three tasks, eight metrics, and ten baselines. We first present five real-world measured datasets with paired simulated datasets across different complex physical systems. We further define three tasks, which allow comparisons between real-world and simulated data, and facilitate the development of methods to bridge the two. Moreover, we design eight evaluation metrics, spanning data-oriented and physics-oriented metrics, and finally benchmark ten representative baselines, including state-of-the-art models, pretrained PDE foundation models, and a traditional method. Experiments reveal significant discrepancies between simulated and real-world data, while showing that pretraining with simulated data consistently improves both accuracy and convergence. In this work, we hope to provide insights from real-world data, advancing scientific ML toward bridging the sim-to-real gap and real-world deployment. Our benchmark, datasets, and instructions are available at https://realpdebench.github.io/.

The power of DNNs relies heavily on the quantity and quality of training data. However, collecting and annotating data on a large scale is often expensive and time-consuming. To address this issue, we explore a new task, termed dataset expansion, aimed at expanding a ready-to-use small dataset by automatically creating new labeled samples. To this end, we present a Guided Imagination Framework (GIF) that leverages cutting-edge generative models like DALL-E2 and Stable Diffusion (SD) to "imagine" and create informative new data from the input seed data. Specifically, GIF conducts data imagination by optimizing the latent features of the seed data in the semantically meaningful space of the prior model, resulting in the creation of photo-realistic images with new content. To guide the imagination towards creating informative samples for model training, we introduce two key criteria, i.e., class-maintained information boosting and sample diversity promotion. These criteria are verified to be essential for effective dataset expansion: GIF-SD obtains 13.5% higher model accuracy on natural image datasets than unguided expansion with SD. With these essential criteria, GIF successfully expands small datasets in various scenarios, boosting model accuracy by 36.9% on average over six natural image datasets and by 13.5% on average over three medical datasets. The source code is available at https://github.com/Vanint/DatasetExpansion.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables, transformations, and statistical models to consider. LM-based agents equipped with planning, memory, and code execution capabilities have the potential to support data-driven science. However, evaluating agents on such open-ended tasks is challenging due to multiple valid approaches, partially correct steps, and different ways to express the same decisions. To address these challenges, we present BLADE, a benchmark to automatically evaluate agents' multifaceted approaches to open-ended research questions. BLADE consists of 12 datasets and research questions drawn from existing scientific literature, with ground truth collected from independent analyses by expert data scientists and researchers. To automatically evaluate agent responses, we developed corresponding computational methods to match different representations of analyses to this ground truth. Though language models possess considerable world knowledge, our evaluation shows that they are often limited to basic analyses. However, agents capable of interacting with the underlying data demonstrate improved, but still non-optimal, diversity in their analytical decision making. Our work enables the evaluation of agents for data-driven science and provides researchers deeper insights into agents' analysis approaches.

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

Generalist robot policies require trustworthy evaluation and robot-usable training data, but both are difficult to scale with physical robots alone. Real-robot trials and demonstrations remain the most faithful source of deployment signals, yet they are slow, costly, and hard to reproduce. We present DataLadder, a simulation-enabled interconversion toolchain for human-robot aligned model evaluation and data generation, denoted as Robot rightleftharpoons Simulation rightleftharpoons Human. On the one hand, the Robot rightarrow Simulation rightarrow Human pathway supports human-robot aligned model evaluation by reconstructing real-robot tabletop organization tasks as calibrated digital twins for scalable evaluation, while using human embodied feedback to inspect and refine the naturalness of simulated motions. On the other hand, the Human rightarrow Simulation rightarrow Robot pathway supports human-robot aligned data generation: it lifts ego-centric human demonstrations into simulation, checks them under robot physical constraints, and converts them into robot-centered trajectories, annotations, and visual observations. Together, these pathways use the JoySim simulator as both a scalable evaluation layer and a physical consistency filter for robot data generation. We further package the core reconstruction, simulation, rendering, and realism-augmentation modules as cloud services on JD Cloud, turning the system into reusable infrastructure for robot data generation and model evaluation.

Traditional sociological research often relies on human participation, which, though effective, is expensive, challenging to scale, and with ethical concerns. Recent advancements in large language models (LLMs) highlight their potential to simulate human behavior, enabling the replication of individual responses and facilitating studies on many interdisciplinary studies. In this paper, we conduct a comprehensive survey of this field, illustrating the recent progress in simulation driven by LLM-empowered agents. We categorize the simulations into three types: (1) Individual Simulation, which mimics specific individuals or demographic groups; (2) Scenario Simulation, where multiple agents collaborate to achieve goals within specific contexts; and (3) Society Simulation, which models interactions within agent societies to reflect the complexity and variety of real-world dynamics. These simulations follow a progression, ranging from detailed individual modeling to large-scale societal phenomena. We provide a detailed discussion of each simulation type, including the architecture or key components of the simulation, the classification of objectives or scenarios and the evaluation method. Afterward, we summarize commonly used datasets and benchmarks. Finally, we discuss the trends across these three types of simulation. A repository for the related sources is at {https://github.com/FudanDISC/SocialAgent}.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. By integrating the data and mathematical physics models seamlessly, it can guide the machine learning model towards solutions that are physically plausible, improving accuracy and efficiency even in uncertain and high-dimensional contexts. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from being fully explored in the field of physics-informed machine learning. We believe that the interdisciplinary research of physics-informed machine learning will significantly propel research progress, foster the creation of more effective machine learning models, and also offer invaluable assistance in addressing long-standing problems in related disciplines.

We present a novel data-driven simulation environment for modeling traffic in metropolitan street intersections. Using real-world tracking data collected over an extended period of time, we train trajectory forecasting models to learn agent interactions and environmental constraints that are difficult to capture conventionally. Trajectories of new agents are first coarsely generated by sampling from the spatial and temporal generative distributions, then refined using state-of-the-art trajectory forecasting models. The simulation can run either autonomously, or under explicit human control conditioned on the generative distributions. We present the experiments for a variety of model configurations. Under an iterative prediction scheme, the way-point-supervised TrajNet++ model obtained 0.36 Final Displacement Error (FDE) in 20 FPS on an NVIDIA A100 GPU.

Large language model (LLM) simulations of human behavior have the potential to revolutionize the social and behavioral sciences, if and only if they faithfully reflect real human behaviors. Current evaluations are fragmented, based on bespoke tasks and metrics, creating a patchwork of incomparable results. To address this, we introduce SimBench, the first large-scale, standardized benchmark for a robust, reproducible science of LLM simulation. By unifying 20 diverse datasets covering tasks from moral decision-making to economic choice across a large global participant pool, SimBench provides the necessary foundation to ask fundamental questions about when, how, and why LLM simulations succeed or fail. We show that, while even the best LLMs today have limited simulation ability (score: 40.80/100), performance scales log-linearly with model size. Simulation performance is not improved by increased inference-time compute. We demonstrate an alignment-simulation trade-off: instruction-tuning improves performance on low-entropy (consensus) questions but degrades it on high-entropy (diverse) ones. Models particularly struggle when simulating specific demographic groups. Finally, we demonstrate that simulation ability correlates most strongly with deep, knowledge-intensive reasoning (MMLU-Pro, r=0.939). By making progress measurable, we aim to accelerate the development of more faithful LLM simulators.

Data-driven learning approaches for physics simulation, sometimes referred to as world models, have emerged as promising alternatives to traditional physics simulators due to their differentiable nature. Prior work has demonstrated impressive results in predicting the motions of rigid and non-rigid objects in complex scenes involving multiple interacting bodies. However, these models are typically trained in simulated environments because obtaining perfect state information such as complete scene point clouds and point correspondences over time is challenging in real-world settings. This reliance on synthetic data can limit their applicability when the sim-to-real gap is large. In this work, we aim to overcome these limitations by introducing a novel framework for training neural object dynamics models directly from unlabeled real-world videos. Specifically, we propose to learn a particle-based dynamics model compatible with a Gaussian splatting framework, which operates on dense particles derived from Gaussians (i.e., particles with scales and rotations) and predicts their position and rotation changes over time. The model is trained via rendering supervision, enabling learning from real-world videos without requiring particle-level labeled states. Our model operates directly on dense Gaussians without relying on heuristic subsampling anchor points. To enable this study, we also present a real-world dataset consisting of about 500 videos capturing diverse object interactions.

Large language models (LLMs) have demonstrated remarkable performance across a wide range of tasks and domains, with data playing a central role in enabling these advances. Despite this success, the preparation and effective utilization of the massive datasets required for LLM training remain major bottlenecks. In current practice, LLM training data is often constructed using ad hoc scripts, and there is still a lack of mature, agent-based data preparation systems that can automatically construct robust and reusable data workflows, thereby freeing data scientists from repetitive and error-prone engineering efforts. Moreover, once collected, datasets are often consumed largely in their entirety during training, without systematic mechanisms for data selection, mixture optimization, or reweighting. To address these limitations, we advocate two complementary research directions. First, we propose building a robust, agent-based automatic data preparation system that supports automated workflow construction and scalable data management. Second, we argue for a unified data-model interaction training system in which data is dynamically selected, mixed, and reweighted throughout the training process, enabling more efficient, adaptive, and performance-aware data utilization. Finally, we discuss the remaining challenges and outline promising directions for future research and system development.

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.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

Despite strong capabilities in data understanding and decision-making, autonomous data science agents still heavily rely on trial-and-error workflows that involve expensive computation. This bottleneck motivates models that can anticipate the effects of data science operations before real execution. In this paper, we introduce the concept of Data Science World Model, which model the data science execution environment by predicting environment state transitions conditioned on current workflow states and candidate operations. We further propose DSWorld, a practical framework that combines structured state construction, cost-aware routing, lightweight real execution, and an LLM-based simulator for expensive operations. To support training, we construct an 8K-scale transition trajectory dataset and introduce Reflective World Model Optimization, an error-aware reinforcement learning strategy for improving transition prediction. Experiments show that DSWorld accelerates RL-based agent training by approximately 14times and search-based inference by approximately 3-6times while maintaining competitive performance, and outperforms the strongest LLM baseline by 35.6% on transition prediction tasks. The code is available at https://anonymous.4open.science/r/DSWorld.

We introduce Autodata, a general method that enables AI agents to act as data scientists who build high quality training and evaluation data. We show how to train (meta-optimize) such a data scientist agent, so that it learns to create even stronger data. We describe the overall formulation, and a specific practical implementation, Agentic Self-Instruct. We conduct experiments on computer science research tasks, legal reasoning tasks and reasoning with mathematical objects, where we obtain improved results compared to classical synthetic dataset creation methods. Further, meta-optimizing the data scientist agent itself delivers an even larger performance uplift. Agentic data creation provides a way to convert increased inference compute into higher quality model training. Overall, we believe this direction has the potential to change the way we build AI data.

Using offline datasets to evaluate conversational agents often fails to cover rare scenarios or to support testing new policies. This has motivated the use of controllable user simulators for targeted, counterfactual evaluation, typically implemented by prompting or fine-tuning large language models. In this work, we formalize controllable simulation as a causal inference problem. By bridging natural language evaluation with off-policy evaluation methodology, we show that the standard practice of training simulators via supervised fine-tuning on post-hoc trajectory labels yields a structurally biased model. Specifically, these labels are inextricably coupled to the data-generating behavior policy, injecting a look-ahead bias that breaks causal consistency. Furthermore, we prove that under policy shift this failure causes the variance of evaluation metrics to explode geometrically, a phenomenon we term controllability collapse. To restore causal consistency, we establish theoretical conditions for accurate simulation and propose practical training mitigations: a priori controls, step-wise dynamic controls, and direct policy-conditioned learning. Empirical evaluation confirms that while standard global controls distort conversational distributions and collapse behavioral diversity, our causally grounded simulators eliminate look-ahead bias, preserve natural variance, and exhibit robust zero-shot generalization to unseen agent behaviors.

The emergence of large-scale multi-modal generative models has drastically advanced artificial intelligence, introducing unprecedented levels of performance and functionality. However, optimizing these models remains challenging due to historically isolated paths of model-centric and data-centric developments, leading to suboptimal outcomes and inefficient resource utilization. In response, we present a novel sandbox suite tailored for integrated data-model co-development. This sandbox provides a comprehensive experimental platform, enabling rapid iteration and insight-driven refinement of both data and models. Our proposed "Probe-Analyze-Refine" workflow, validated through applications on state-of-the-art LLaVA-like and DiT based models, yields significant performance boosts, such as topping the VBench leaderboard. We also uncover fruitful insights gleaned from exhaustive benchmarks, shedding light on the critical interplay between data quality, diversity, and model behavior. With the hope of fostering deeper understanding and future progress in multi-modal data and generative modeling, our codes, datasets, and models are maintained and accessible at https://github.com/modelscope/data-juicer/blob/main/docs/Sandbox.md.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

In domains ranging from computer vision to natural language processing, machine learning models have been shown to exhibit stark disparities, often performing worse for members of traditionally underserved groups. One factor contributing to these performance gaps is a lack of representation in the data the models are trained on. It is often unclear, however, how to operationalize representativeness in specific applications. Here we formalize the problem of creating equitable training datasets, and propose a statistical framework for addressing this problem. We consider a setting where a model builder must decide how to allocate a fixed data collection budget to gather training data from different subgroups. We then frame dataset creation as a constrained optimization problem, in which one maximizes a function of group-specific performance metrics based on (estimated) group-specific learning rates and costs per sample. This flexible approach incorporates preferences of model-builders and other stakeholders, as well as the statistical properties of the learning task. When data collection decisions are made sequentially, we show that under certain conditions this optimization problem can be efficiently solved even without prior knowledge of the learning rates. To illustrate our approach, we conduct a simulation study of polygenic risk scores on synthetic genomic data -- an application domain that often suffers from non-representative data collection. We find that our adaptive sampling strategy outperforms several common data collection heuristics, including equal and proportional sampling, demonstrating the value of strategic dataset design for building equitable models.

Many methods now exist for conditioning model outputs on task instructions, retrieved documents, and user-provided explanations and feedback. Rather than relying solely on examples of task inputs and outputs, these approaches use valuable additional data for improving model correctness and aligning learned models with human priors. Meanwhile, a growing body of evidence suggests that some language models can (1) store a large amount of knowledge in their parameters, and (2) perform inference over tasks in textual inputs at test time. These results raise the possibility that, for some tasks, humans cannot explain to a model any more about the task than it already knows or could infer on its own. In this paper, we study the circumstances under which explanations of individual data points can (or cannot) improve modeling performance. In order to carefully control important properties of the data and explanations, we introduce a synthetic dataset for experiments, and we also make use of three existing datasets with explanations: e-SNLI, TACRED, and SemEval. We first give a formal framework for the available modeling approaches, in which explanation data can be used as model inputs, as targets, or as a prior. After arguing that the most promising role for explanation data is as model inputs, we propose to use a retrieval-based method and show that it solves our synthetic task with accuracies upwards of 95%, while baselines without explanation data achieve below 65% accuracy. We then identify properties of datasets for which retrieval-based modeling fails. With the three existing datasets, we find no improvements from explanation retrieval. Drawing on findings from our synthetic task, we suggest that at least one of six preconditions for successful modeling fails to hold with these datasets. Our code is publicly available at https://github.com/peterbhase/ExplanationRoles

Offline multi-agent reinforcement learning (MARL) is an exciting direction of research that uses static datasets to find optimal control policies for multi-agent systems. Though the field is by definition data-driven, efforts have thus far neglected data in their drive to achieve state-of-the-art results. We first substantiate this claim by surveying the literature, showing how the majority of works generate their own datasets without consistent methodology and provide sparse information about the characteristics of these datasets. We then show why neglecting the nature of the data is problematic, through salient examples of how tightly algorithmic performance is coupled to the dataset used, necessitating a common foundation for experiments in the field. In response, we take a big step towards improving data usage and data awareness in offline MARL, with three key contributions: (1) a clear guideline for generating novel datasets; (2) a standardisation of over 80 existing datasets, hosted in a publicly available repository, using a consistent storage format and easy-to-use API; and (3) a suite of analysis tools that allow us to understand these datasets better, aiding further development.

Language models (LMs) are increasingly being deployed to perform autonomous data analyses. However, their data awareness -- the ability to recognize, reason over, and appropriately handle data artifacts such as missing values, outliers, and logical inconsistencies -- remains underexplored. These artifacts are especially common in real-world tabular data and, if mishandled, can significantly compromise the validity of analytical conclusions. To address this gap, we present RADAR, a benchmark for systematically evaluating data-aware reasoning on tabular data. We develop a framework to simulate data artifacts via programmatic perturbations to enable targeted evaluation of model behavior. RADAR comprises 2980 table query pairs, grounded in real-world data spanning 9 domains and 5 data artifact types. In addition to evaluating artifact handling, RADAR systematically varies table size to study how reasoning performance holds when increasing table size. Our evaluation reveals that, despite decent performance on tables without data artifacts, frontier models degrade significantly when data artifacts are introduced, exposing critical gaps in their capacity for robust, data-aware analysis. Designed to be flexible and extensible, RADAR supports diverse perturbation types and controllable table sizes, offering a valuable resource for advancing tabular reasoning.

An effective multi-turn instruction-following assistant can be developed by creating a simulator that can generate useful interaction data. Apart from relying on its intrinsic weights, an ideal user simulator should also be able to bootstrap external knowledge rapidly in its raw form to simulate the multifarious diversity of text available over the internet. Previous user simulators generally lacked diversity, were mostly closed domain, and necessitated rigid schema making them inefficient to rapidly scale to incorporate external knowledge. In this regard, we introduce, Kaucus, a Knowledge-Augmented User Simulator framework, to outline a process of creating diverse user simulators, that can seamlessly exploit external knowledge as well as benefit downstream assistant model training. Through two GPT-J based simulators viz., a Retrieval Augmented Simulator and a Summary Controlled Simulator we generate diverse simulator-assistant interactions. Through reward and preference model-based evaluations, we find that these interactions serve as useful training data and create more helpful downstream assistants. We also find that incorporating knowledge through retrieval augmentation or summary control helps create better assistants.

Can we learn more from data than existed in the generating process itself? Can new and useful information be constructed from merely applying deterministic transformations to existing data? Can the learnable content in data be evaluated without considering a downstream task? On these questions, Shannon information and Kolmogorov complexity come up nearly empty-handed, in part because they assume observers with unlimited computational capacity and fail to target the useful information content. In this work, we identify and exemplify three seeming paradoxes in information theory: (1) information cannot be increased by deterministic transformations; (2) information is independent of the order of data; (3) likelihood modeling is merely distribution matching. To shed light on the tension between these results and modern practice, and to quantify the value of data, we introduce epiplexity, a formalization of information capturing what computationally bounded observers can learn from data. Epiplexity captures the structural content in data while excluding time-bounded entropy, the random unpredictable content exemplified by pseudorandom number generators and chaotic dynamical systems. With these concepts, we demonstrate how information can be created with computation, how it depends on the ordering of the data, and how likelihood modeling can produce more complex programs than present in the data generating process itself. We also present practical procedures to estimate epiplexity which we show capture differences across data sources, track with downstream performance, and highlight dataset interventions that improve out-of-distribution generalization. In contrast to principles of model selection, epiplexity provides a theoretical foundation for data selection, guiding how to select, generate, or transform data for learning systems.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Training data compositions for Large Language Models (LLMs) can significantly affect their downstream performance. However, a thorough data ablation study exploring large sets of candidate data mixtures is typically prohibitively expensive since the full effect is seen only after training the models; this can lead practitioners to settle for sub-optimal data mixtures. We propose an efficient method for approximating data ablations which trains individual models on subsets of a training corpus and reuses them across evaluations of combinations of subsets. In continued pre-training experiments, we find that, given an arbitrary evaluation set, the perplexity score of a single model trained on a candidate set of data is strongly correlated with perplexity scores of parameter averages of models trained on distinct partitions of that data. From this finding, we posit that researchers and practitioners can conduct inexpensive simulations of data ablations by maintaining a pool of models that were each trained on partitions of a large training corpus, and assessing candidate data mixtures by evaluating parameter averages of combinations of these models. This approach allows for substantial improvements in amortized training efficiency -- scaling only linearly with respect to new data -- by enabling reuse of previous training computation, opening new avenues for improving model performance through rigorous, incremental data assessment and mixing.

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.

3D data simulation aims to bridge the gap between simulated and real-captured 3D data, which is a fundamental problem for real-world 3D visual tasks. Most 3D data simulation methods inject predefined physical priors but struggle to capture the full complexity of real data. An optimal approach involves learning an implicit mapping from synthetic to realistic data in a data-driven manner, but progress in this solution has met stagnation in recent studies. This work explores a new solution path of data-driven 3D simulation, called Stable-Sim2Real, based on a novel two-stage depth diffusion model. The initial stage finetunes Stable-Diffusion to generate the residual between the real and synthetic paired depth, producing a stable but coarse depth, where some local regions may deviate from realistic patterns. To enhance this, both the synthetic and initial output depth are fed into a second-stage diffusion, where diffusion loss is adjusted to prioritize these distinct areas identified by a 3D discriminator. We provide a new benchmark scheme to evaluate 3D data simulation methods. Extensive experiments show that training the network with the 3D simulated data derived from our method significantly enhances performance in real-world 3D visual tasks. Moreover, the evaluation demonstrates the high similarity between our 3D simulated data and real-captured patterns. Project page: https://mutianxu.github.io/stable-sim2real/.

This research delves into the construction and utilization of synthetic datasets, specifically within the telematics sphere, leveraging OpenAI's powerful language model, ChatGPT. Synthetic datasets present an effective solution to challenges pertaining to data privacy, scarcity, and control over variables - characteristics that make them particularly valuable for research pursuits. The utility of these datasets, however, largely depends on their quality, measured through the lenses of diversity, relevance, and coherence. To illustrate this data creation process, a hands-on case study is conducted, focusing on the generation of a synthetic telematics dataset. The experiment involved an iterative guidance of ChatGPT, progressively refining prompts and culminating in the creation of a comprehensive dataset for a hypothetical urban planning scenario in Columbus, Ohio. Upon generation, the synthetic dataset was subjected to an evaluation, focusing on the previously identified quality parameters and employing descriptive statistics and visualization techniques for a thorough analysis. Despite synthetic datasets not serving as perfect replacements for actual world data, their potential in specific use-cases, when executed with precision, is significant. This research underscores the potential of AI models like ChatGPT in enhancing data availability for complex sectors like telematics, thus paving the way for a myriad of new research opportunities.

Surrogate models are necessary to optimize meaningful quantities in physical dynamics as their recursive numerical resolutions are often prohibitively expensive. It is mainly the case for fluid dynamics and the resolution of Navier-Stokes equations. However, despite the fast-growing field of data-driven models for physical systems, reference datasets representing real-world phenomena are lacking. In this work, we develop AirfRANS, a dataset for studying the two-dimensional incompressible steady-state Reynolds-Averaged Navier-Stokes equations over airfoils at a subsonic regime and for different angles of attacks. We also introduce metrics on the stress forces at the surface of geometries and visualization of boundary layers to assess the capabilities of models to accurately predict the meaningful information of the problem. Finally, we propose deep learning baselines on four machine learning tasks to study AirfRANS under different constraints for generalization considerations: big and scarce data regime, Reynolds number, and angle of attack extrapolation.

High-quality datasets are fundamental to training and evaluating machine learning models, yet their creation-especially with accurate human annotations-remains a significant challenge. Many dataset paper submissions lack originality, diversity, or rigorous quality control, and these shortcomings are often overlooked during peer review. Submissions also frequently omit essential details about dataset construction and properties. While existing tools such as datasheets aim to promote transparency, they are largely descriptive and do not provide standardized, measurable methods for evaluating data quality. Similarly, metadata requirements at conferences promote accountability but are inconsistently enforced. To address these limitations, this position paper advocates for the integration of systematic, rubric-based evaluation metrics into the dataset review process-particularly as submission volumes continue to grow. We also explore scalable, cost-effective methods for synthetic data generation, including dedicated tools and LLM-as-a-judge approaches, to support more efficient evaluation. As a call to action, we introduce DataRubrics, a structured framework for assessing the quality of both human- and model-generated datasets. Leveraging recent advances in LLM-based evaluation, DataRubrics offers a reproducible, scalable, and actionable solution for dataset quality assessment, enabling both authors and reviewers to uphold higher standards in data-centric research. We also release code to support reproducibility of LLM-based evaluations at https://github.com/datarubrics/datarubrics.

In many reinforcement learning (RL) applications one cannot easily let the agent act in the world; this is true for autonomous vehicles, healthcare applications, and even some recommender systems, to name a few examples. Offline RL provides a way to train agents without real-world exploration, but is often faced with biases due to data distribution shifts, limited coverage, and incomplete representation of the environment. To address these issues, practical applications have tried to combine simulators with grounded offline data, using so-called hybrid methods. However, constructing a reliable simulator is in itself often challenging due to intricate system complexities as well as missing or incomplete information. In this work, we outline four principal challenges for combining offline data with imperfect simulators in RL: simulator modeling error, partial observability, state and action discrepancies, and hidden confounding. To help drive the RL community to pursue these problems, we construct ``Benchmarks for Mechanistic Offline Reinforcement Learning'' (B4MRL), which provide dataset-simulator benchmarks for the aforementioned challenges. Our results suggest the key necessity of such benchmarks for future research.

The success of AI models relies on the availability of large, diverse, and high-quality datasets, which can be challenging to obtain due to data scarcity, privacy concerns, and high costs. Synthetic data has emerged as a promising solution by generating artificial data that mimics real-world patterns. This paper provides an overview of synthetic data research, discussing its applications, challenges, and future directions. We present empirical evidence from prior art to demonstrate its effectiveness and highlight the importance of ensuring its factuality, fidelity, and unbiasedness. We emphasize the need for responsible use of synthetic data to build more powerful, inclusive, and trustworthy language models.

We introduce physics informed neural networks -- neural networks that are trained to solve supervised learning tasks while respecting any given law of physics described by general nonlinear partial differential equations. In this two part treatise, we present our developments in the context of solving two main classes of problems: data-driven solution and data-driven discovery of partial differential equations. Depending on the nature and arrangement of the available data, we devise two distinct classes of algorithms, namely continuous time and discrete time models. The resulting neural networks form a new class of data-efficient universal function approximators that naturally encode any underlying physical laws as prior information. In this first part, we demonstrate how these networks can be used to infer solutions to partial differential equations, and obtain physics-informed surrogate models that are fully differentiable with respect to all input coordinates and free parameters.

The increasing adoption of synthetic data in aviation research offers a promising solution to data scarcity and confidentiality challenges. This study investigates the potential of generative models to produce realistic synthetic flight data and evaluates their quality through a comprehensive four-stage assessment framework. The need for synthetic flight data arises from their potential to serve as an alternative to confidential real-world records and to augment rare events in historical datasets. These enhanced datasets can then be used to train machine learning models that predict critical events, such as flight delays, cancellations, diversions, and turnaround times. Two generative models, Tabular Variational Autoencoder (TVAE) and Gaussian Copula (GC), are adapted to generate synthetic flight information and compared based on their ability to preserve statistical similarity, fidelity, diversity, and predictive utility. Results indicate that while GC achieves higher statistical similarity and fidelity, its computational cost hinders its applicability to large datasets. In contrast, TVAE efficiently handles large datasets and enables scalable synthetic data generation. The findings demonstrate that synthetic data can support flight delay prediction models with accuracy comparable to those trained on real data. These results pave the way for leveraging synthetic flight data to enhance predictive modeling in air transportation.

Causal Discovery plays a pivotal role in revealing relationships among observed variables, particularly in the temporal setup. While the majority of CD methods rely on synthetic data for evaluation, and recently for training, these fall short in accurately mirroring real-world scenarios; an effect even more evident in temporal data. Generation techniques depending on simplified assumptions on causal structure, effects and time, limit the quality and diversity of the simulated data. In this work, we introduce Temporal Causal-based Simulation (TCS), a robust framework for generating realistic time-series data and their associated temporal causal graphs. The approach is structured in three phases: estimating the true lagged causal structure of the data, approximating the functional dependencies between variables and learning the noise distribution of the corresponding causal model, each part of which can be explicitly tailored based on data assumptions and characteristics. Through an extensive evaluation process, we highlight that single detection methods for generated data discrimination prove inadequate, accentuating it as a multifaceted challenge. For this, we detail a Min-max optimization phase that draws on AutoML techniques. Our contributions include a flexible, model-agnostic pipeline for generating realistic temporal causal data, a thorough evaluation setup which enhances the validity of the generated datasets and insights into the challenges posed by realistic data generation. Through experiments involving not only real but also semi-synthetic and purely synthetic datasets, we demonstrate that while sampling realistic causal data remains a complex task, our method enriches the domain of generating sensible causal-based temporal data.

As research and industry moves towards large-scale models capable of numerous downstream tasks, the complexity of understanding multi-modal datasets that give nuance to models rapidly increases. A clear and thorough understanding of a dataset's origins, development, intent, ethical considerations and evolution becomes a necessary step for the responsible and informed deployment of models, especially those in people-facing contexts and high-risk domains. However, the burden of this understanding often falls on the intelligibility, conciseness, and comprehensiveness of the documentation. It requires consistency and comparability across the documentation of all datasets involved, and as such documentation must be treated as a user-centric product in and of itself. In this paper, we propose Data Cards for fostering transparent, purposeful and human-centered documentation of datasets within the practical contexts of industry and research. Data Cards are structured summaries of essential facts about various aspects of ML datasets needed by stakeholders across a dataset's lifecycle for responsible AI development. These summaries provide explanations of processes and rationales that shape the data and consequently the models, such as upstream sources, data collection and annotation methods; training and evaluation methods, intended use; or decisions affecting model performance. We also present frameworks that ground Data Cards in real-world utility and human-centricity. Using two case studies, we report on desirable characteristics that support adoption across domains, organizational structures, and audience groups. Finally, we present lessons learned from deploying over 20 Data Cards.

Solving mathematical problems requires advanced reasoning abilities and presents notable challenges for large language models. Previous works usually synthesize data from proprietary models to augment existing datasets, followed by instruction tuning to achieve top-tier results. However, our analysis of these datasets reveals severe biases towards easy queries, with frequent failures to generate any correct response for the most challenging queries. Hypothesizing that difficult queries are crucial to learn complex reasoning, we propose Difficulty-Aware Rejection Tuning (DART), a method that allocates difficult queries more trials during the synthesis phase, enabling more extensive training on difficult samples. Utilizing DART, we have created new datasets for mathematical problem-solving that focus more on difficult queries and are substantially smaller than previous ones. Remarkably, our synthesis process solely relies on a 7B-sized open-weight model, without reliance on the commonly used proprietary GPT-4. We fine-tune various base models on our datasets ranging from 7B to 70B in size, resulting in a series of strong models called DART-MATH. In comprehensive in-domain and out-of-domain evaluation on 6 mathematical benchmarks, DART-MATH outperforms vanilla rejection tuning significantly, being superior or comparable to previous arts, despite using much smaller datasets and no proprietary models. Furthermore, our results position our synthetic datasets as the most effective and cost-efficient publicly available resources for advancing mathematical problem-solving.

Simulation is an integral part in the process of developing autonomous vehicles and advantageous for training, validation, and verification of driving functions. Even though simulations come with a series of benefits compared to real-world experiments, various challenges still prevent virtual testing from entirely replacing physical test-drives. Our work provides an overview of these challenges with regard to different aspects and types of simulation and subsumes current trends to overcome them. We cover aspects around perception-, behavior- and content-realism as well as general hurdles in the domain of simulation. Among others, we observe a trend of data-driven, generative approaches and high-fidelity data synthesis to increasingly replace model-based simulation.

Data-analytic agents are emerging as a key catalyst for automated scientific discovery and for the vision of Innovating AI. Current approaches, however, rely heavily on prompt engineering over proprietary models, while open-source models struggle to face diverse-format, large-scale data files and long-horizon, multi-step reasoning that real-world analytics demands. This paper introduces DataMind, a scalable data synthesis and agent training recipe designed to build generalist data-analytic agents. DataMind tackles three key challenges in building open-source data-analytic agents, including insufficient data resources, improper training strategy, and unstable code-based multi-turn rollout. Concretely, DataMind applies 1) a fine-grained task taxonomy and a recursive easy-to-hard task composition mechanism to increase the diversity and difficulty of synthesized queries; 2) a knowledge-augmented trajectory sampling strategy followed by model-based and rule-based filtering; 3) a dynamically adjustable training objective combining both SFT and RL losses; 4) a memory-frugal and stable code-based multi-turn rollout framework. Built on DataMind, we curate DataMind-12K, a high-quality trajectory set spanning diverse domains, task categories, and data file formats for data-analytic tasks. Trained on DataMind-12K, our DataMind-14B achieves state-of-the-art with an average score of 71.16% on multiple data analysis benchmarks, outperforming the strongest proprietary baselines DeepSeek-V3.1 and GPT-5. Our DataMind-7B also performs best among all open-source models with a score of 68.10%. We also incorporate some empirical insights gained from our exploratory trials into the analysis experiments, aiming to provide actionable insights about agentic training for the community. We will release DataMind-12K and DataMind-7B,14B for the community's future research.

Data scaling and standardized evaluation benchmarks have driven significant advances in natural language processing and computer vision. However, robotics faces unique challenges in scaling data and establishing evaluation protocols. Collecting real-world data is resource-intensive and inefficient, while benchmarking in real-world scenarios remains highly complex. Synthetic data and simulation offer promising alternatives, yet existing efforts often fall short in data quality, diversity, and benchmark standardization. To address these challenges, we introduce RoboVerse, a comprehensive framework comprising a simulation platform, a synthetic dataset, and unified benchmarks. Our simulation platform supports multiple simulators and robotic embodiments, enabling seamless transitions between different environments. The synthetic dataset, featuring high-fidelity physics and photorealistic rendering, is constructed through multiple approaches. Additionally, we propose unified benchmarks for imitation learning and reinforcement learning, enabling evaluation across different levels of generalization. At the core of the simulation platform is MetaSim, an infrastructure that abstracts diverse simulation environments into a universal interface. It restructures existing simulation environments into a simulator-agnostic configuration system, as well as an API aligning different simulator functionalities, such as launching simulation environments, loading assets with initial states, stepping the physics engine, etc. This abstraction ensures interoperability and extensibility. Comprehensive experiments demonstrate that RoboVerse enhances the performance of imitation learning, reinforcement learning, world model learning, and sim-to-real transfer. These results validate the reliability of our dataset and benchmarks, establishing RoboVerse as a robust solution for advancing robot learning.

Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets and standardized evaluation protocols. Although architectural innovations are abundant, fair assessment is further impeded by the lack of clear disentanglement between spatial, temporal and loss modules. In this paper, we introduce FD-Bench, the first fair, modular, comprehensive and reproducible benchmark for data-driven fluid simulation. FD-Bench systematically evaluates 85 baseline models across 10 representative flow scenarios under a unified experimental setup. It provides four key contributions: (1) a modular design enabling fair comparisons across spatial, temporal, and loss function modules; (2) the first systematic framework for direct comparison with traditional numerical solvers; (3) fine-grained generalization analysis across resolutions, initial conditions, and temporal windows; and (4) a user-friendly, extensible codebase to support future research. Through rigorous empirical studies, FD-Bench establishes the most comprehensive leaderboard to date, resolving long-standing issues in reproducibility and comparability, and laying a foundation for robust evaluation of future data-driven fluid models. The code is open-sourced at https://anonymous.4open.science/r/FD-Bench-15BC.

Self-Supervised Learning (SSL) is at the core of training modern large machine learning models, providing a scheme for learning powerful representations that can be used in a variety of downstream tasks. However, SSL strategies must be adapted to the type of training data and downstream tasks required. We propose RS3L ("Re-simulation-based self-supervised representation learning"), a novel simulation-based SSL strategy that employs a method of re-simulation to drive data augmentation for contrastive learning in the physical sciences, particularly, in fields that rely on stochastic simulators. By intervening in the middle of the simulation process and re-running simulation components downstream of the intervention, we generate multiple realizations of an event, thus producing a set of augmentations covering all physics-driven variations available in the simulator. Using experiments from high-energy physics, we explore how this strategy may enable the development of a foundation model; we show how RS3L pre-training enables powerful performance in downstream tasks such as discrimination of a variety of objects and uncertainty mitigation. In addition to our results, we make the RS3L dataset publicly available for further studies on how to improve SSL strategies.

We develop a data-driven information-theoretic framework for sharp partial identification of causal effects under unmeasured confounding. Existing approaches often rely on restrictive assumptions, such as bounded or discrete outcomes; require external inputs (for example, instrumental variables, proxies, or user-specified sensitivity parameters); necessitate full structural causal model specifications; or focus solely on population-level averages while neglecting covariate-conditional effects. We overcome all four limitations simultaneously by establishing novel information-theoretic, data-driven divergence bounds. Our key theoretical contribution shows that the f-divergence between the observational distribution P(Y | A = a, X = x) and the interventional distribution P(Y | do(A = a), X = x) is upper bounded by a function of the propensity score alone. This result enables sharp partial identification of conditional causal effects directly from observational data, without requiring external sensitivity parameters, auxiliary variables, full structural specifications, or outcome boundedness assumptions. For practical implementation, we develop a semiparametric estimator satisfying Neyman orthogonality (Chernozhukov et al., 2018), which ensures root-n consistent inference even when nuisance functions are estimated via flexible machine learning methods. Simulation studies and real-world data applications, implemented in the GitHub repository (https://github.com/yonghanjung/Information-Theretic-Bounds), demonstrate that our framework provides tight and valid causal bounds across a wide range of data-generating processes.

With the rapid advancement of autonomous driving technology, a lack of data has become a major obstacle to enhancing perception model accuracy. Researchers are now exploring controllable data generation using world models to diversify datasets. However, previous work has been limited to studying image generation quality on specific public datasets. There is still relatively little research on how to build data generation engines for real-world application scenes to achieve large-scale data generation for challenging scenes. In this paper, a simulator-conditioned scene generation engine based on world model is proposed. By constructing a simulation system consistent with real-world scenes, simulation data and labels, which serve as the conditions for data generation in the world model, for any scenes can be collected. It is a novel data generation pipeline by combining the powerful scene simulation capabilities of the simulation engine with the robust data generation capabilities of the world model. In addition, a benchmark with proportionally constructed virtual and real data, is provided for exploring the capabilities of world models in real-world scenes. Quantitative results show that these generated images significantly improve downstream perception models performance. Finally, we explored the generative performance of the world model in urban autonomous driving scenarios. All the data and code will be available at https://github.com/Li-Zn-H/SimWorld.

The process of creating training data to teach models is currently driven by humans, who manually analyze model weaknesses and plan how to create data that improves a student model. Recent approaches using LLMs as annotators reduce human effort, but still require humans to interpret feedback from evaluations and control the LLM to produce data the student needs. Automating this labor-intensive process by creating autonomous data generation agents - or teachers - is desirable, but requires environments that can simulate the feedback-driven, iterative, closed loop of data creation. To enable rapid and scalable testing for such agents and their modules, we introduce DataEnvGym, a testbed of teacher environments for data generation agents. DataEnvGym frames data generation as a sequential decision-making task, involving an agent consisting of a data generation policy (which generates a plan for creating training data) and a data generation engine (which transforms the plan into data), inside an environment that provides student feedback. The agent's goal is to improve student performance. Students are iteratively trained and evaluated on generated data, with their feedback (in the form of errors or weak skills) being reported to the agent after each iteration. DataEnvGym includes multiple teacher environment instantiations across 3 levels of structure in the state representation and action space. More structured environments are based on inferred skills and offer more interpretability and curriculum control. We support 3 diverse tasks (math, code, and VQA) and test multiple students and teachers. Example agents in our teaching environments can iteratively improve students across tasks and settings. Moreover, we show that environments teach different skill levels and test variants of key modules, pointing to future work in improving data generation agents, engines, and feedback mechanisms.

Constructing real-world data-to-insight pipelines often involves data extraction from data lakes, data integration across heterogeneous data sources, and diverse operations from data cleaning to analysis. The design and implementation of data science pipelines require domain knowledge, technical expertise, and even project-specific insights. AI systems have shown remarkable reasoning, coding, and understanding capabilities. However, it remains unclear to what extent these capabilities translate into successful design and execution of such complex pipelines. We introduce KRAMABENCH: a benchmark composed of 104 manually-curated real-world data science pipelines spanning 1700 data files from 24 data sources in 6 different domains. We show that these pipelines test the end-to-end capabilities of AI systems on data processing, requiring data discovery, wrangling and cleaning, efficient processing, statistical reasoning, and orchestrating data processing steps given a high-level task. Our evaluation tests 5 general models and 3 code generation models using our reference framework, DS-GURU, which instructs the AI model to decompose a question into a sequence of subtasks, reason through each step, and synthesize Python code that implements the proposed design. Our results on KRAMABENCH show that, although the models are sufficiently capable of solving well-specified data science code generation tasks, when extensive data processing and domain knowledge are required to construct real-world data science pipelines, existing out-of-box models fall short. Progress on KramaBench represents crucial steps towards developing autonomous data science agents for real-world applications. Our code, reference framework, and data are available at https://github.com/mitdbg/KramaBench.

The agency expected of Agentic Large Language Models goes beyond answering correctly, requiring autonomy to set goals and decide what to explore. We term this investigatory intelligence, distinguishing it from executional intelligence, which merely completes assigned tasks. Data Science provides a natural testbed, as real-world analysis starts from raw data rather than explicit queries, yet few benchmarks focus on it. To address this, we introduce Deep Data Research (DDR), an open-ended task where LLMs autonomously extract key insights from databases, and DDR-Bench, a large-scale, checklist-based benchmark that enables verifiable evaluation. Results show that while frontier models display emerging agency, long-horizon exploration remains challenging. Our analysis highlights that effective investigatory intelligence depends not only on agent scaffolding or merely scaling, but also on intrinsic strategies of agentic models.

Large language models (LLMs) increasingly act as integrated data-science agents, combining abstract reasoning with advanced tool use. Yet the relevant benchmark landscape largely divides into symbolic causal reasoning benchmarks without realistic data analysis or data analysis benchmarks without a principled causal data-generating structure. Furthermore, existing causal evaluation datasets are often restricted to curated examples from existing sources, with diversity coming from limited templatized variations rather than from systematic generation of novel synthetic causal structures. We introduce CausalDS, a benchmark for evaluating causal reasoning in agentic data-science workflows. Each benchmark instance is a scene consisting of a sampled structural causal model (SCM) with generated observational data and an accompanying synthetic natural-language story grounded in a realistic domain. We optionally ground the composition of the benchmark components in empirical distributions obtained from real-world datasets, thus retaining empirical structure while reducing the "causal parrot" risk through completely synthetic generation. From each scene, we then derive tasks spanning all three of Pearl's rungs, with typical data-science prediction tasks appearing as Rung 1. Most tasks include a data science coding component, where the model typically needs to use several tools to arrive at the final answer due to the frequent presence of imperfect observations, which are generated by an observation model. Additionally, recognizing when a question admits no warranted answer and abstaining is treated as a first-class scored outcome. The benchmark thus jointly evaluates symbolic causal reasoning, data science, uncertainty quantification, abstention, and tool use/coding.

Spatial reasoning tasks in multi-agent environments such as event prediction, agent type identification, or missing data imputation are important for multiple applications (e.g., autonomous surveillance over sensor networks and subtasks for reinforcement learning (RL)). StarCraft II game replays encode intelligent (and adversarial) multi-agent behavior and could provide a testbed for these tasks; however, extracting simple and standardized representations for prototyping these tasks is laborious and hinders reproducibility. In contrast, MNIST and CIFAR10, despite their extreme simplicity, have enabled rapid prototyping and reproducibility of ML methods. Following the simplicity of these datasets, we construct a benchmark spatial reasoning dataset based on StarCraft II replays that exhibit complex multi-agent behaviors, while still being as easy to use as MNIST and CIFAR10. Specifically, we carefully summarize a window of 255 consecutive game states to create 3.6 million summary images from 60,000 replays, including all relevant metadata such as game outcome and player races. We develop three formats of decreasing complexity: Hyperspectral images that include one channel for every unit type (similar to multispectral geospatial images), RGB images that mimic CIFAR10, and grayscale images that mimic MNIST. We show how this dataset can be used for prototyping spatial reasoning methods. All datasets, code for extraction, and code for dataset loading can be found at https://starcraftdata.davidinouye.com

Recommender system has deeply revolutionized people's daily life and production, bringing a large amount of business value. In the recommendation domain, simulation and real data-based studies are two typical research paradigms, with each having different advantages. Previously, real data-based studies occupy more important positions, since accurately simulating the user preference is quite difficult. Recently, large language models (LLM) have shown great potential to achieve human-like intelligence, which provides new opportunities to overcome the shortcomings of simulation-based studies and thus highlight their advantages, such as much more application scenarios and cheaper data acquisition strategies. To shed lights on this direction, in this paper, we introduce an LLM-based recommender simulator called RecAgent. Our simulator is composed of two modules: (1) the user module and (2) the recommender module. The user module can browse the recommendation website, communicate with other users and broadcast messages on the social media. The recommender module is designed to provide search or recommendation lists to the users, and one can design different models to implement the recommender. All the users take actions based on LLMs, and can freely evolve like in the real world. We present several case studies to demonstrate that the users in our simulator can indeed behave in a reasonable manner as expected. Our project has been released at https://github.com/RUC-GSAI/YuLan-Rec.

Useful social science theories predict behavior across settings. However, applying a theory to make predictions in new settings is challenging: rarely can it be done without ad hoc modifications to account for setting-specific factors. We argue that AI agents put in simulations of those novel settings offer an alternative for applying theory, requiring minimal or no modifications. We present an approach for building such "general" agents that use theory-grounded natural language instructions, existing empirical data, and knowledge acquired by the underlying AI during training. To demonstrate the approach in settings where no data from that data-generating process exists--as is often the case in applied prediction problems--we design a heterogeneous population of 883,320 novel games. AI agents are constructed using human data from a small set of conceptually related but structurally distinct "seed" games. In preregistered experiments, on average, agents predict initial human play in a random sample of 1,500 games from the population better than (i) a cognitive hierarchy model, (ii) game-theoretic equilibria, and (iii) out-of-the-box agents. For a small set of separate novel games, these simulations predict responses from a new sample of human subjects better even than the most plausibly relevant published human data.

Data preparation aims to denoise raw datasets, uncover cross-dataset relationships, and extract valuable insights from them, which is essential for a wide range of data-centric applications. Driven by (i) rising demands for application-ready data (e.g., for analytics, visualization, decision-making), (ii) increasingly powerful LLM techniques, and (iii) the emergence of infrastructures that facilitate flexible agent construction (e.g., using Databricks Unity Catalog), LLM-enhanced methods are rapidly becoming a transformative and potentially dominant paradigm for data preparation. By investigating hundreds of recent literature works, this paper presents a systematic review of this evolving landscape, focusing on the use of LLM techniques to prepare data for diverse downstream tasks. First, we characterize the fundamental paradigm shift, from rule-based, model-specific pipelines to prompt-driven, context-aware, and agentic preparation workflows. Next, we introduce a task-centric taxonomy that organizes the field into three major tasks: data cleaning (e.g., standardization, error processing, imputation), data integration (e.g., entity matching, schema matching), and data enrichment (e.g., data annotation, profiling). For each task, we survey representative techniques, and highlight their respective strengths (e.g., improved generalization, semantic understanding) and limitations (e.g., the prohibitive cost of scaling LLMs, persistent hallucinations even in advanced agents, the mismatch between advanced methods and weak evaluation). Moreover, we analyze commonly used datasets and evaluation metrics (the empirical part). Finally, we discuss open research challenges and outline a forward-looking roadmap that emphasizes scalable LLM-data systems, principled designs for reliable agentic workflows, and robust evaluation protocols.

Existing evaluation paradigms for Autonomous Vehicles (AVs) face critical limitations. Real-world evaluation is often challenging due to safety concerns and a lack of reproducibility, whereas closed-loop simulation can face insufficient realism or high computational costs. Open-loop evaluation, while being efficient and data-driven, relies on metrics that generally overlook compounding errors. In this paper, we propose pseudo-simulation, a novel paradigm that addresses these limitations. Pseudo-simulation operates on real datasets, similar to open-loop evaluation, but augments them with synthetic observations generated prior to evaluation using 3D Gaussian Splatting. Our key idea is to approximate potential future states the AV might encounter by generating a diverse set of observations that vary in position, heading, and speed. Our method then assigns a higher importance to synthetic observations that best match the AV's likely behavior using a novel proximity-based weighting scheme. This enables evaluating error recovery and the mitigation of causal confusion, as in closed-loop benchmarks, without requiring sequential interactive simulation. We show that pseudo-simulation is better correlated with closed-loop simulations (R^2=0.8) than the best existing open-loop approach (R^2=0.7). We also establish a public leaderboard for the community to benchmark new methodologies with pseudo-simulation. Our code is available at https://github.com/autonomousvision/navsim.

The combination of verifiable languages and LLMs has significantly influenced both the mathematical and computer science communities because it provides a rigorous foundation for theorem proving. Recent advancements in the field provide foundation models and sophisticated agentic systems pushing the boundaries of formal mathematical reasoning to approach the natural language capability of LLMs. However, little attention has been given to the formal physics reasoning, which also heavily relies on similar problem-solving and theorem-proving frameworks. To solve this problem, this paper presents, to the best of our knowledge, the first approach to enhance formal theorem proving in the physics domain. We compose a dedicated dataset PhysLeanData for the task. It is composed of theorems sampled from PhysLean and data generated by a conjecture-based formal data generation pipeline. In the training pipeline, we leverage DeepSeek-Prover-V2-7B, a strong open-source mathematical theorem prover, and apply Reinforcement Learning with Verifiable Rewards (RLVR) to train our model PhysProver. Comprehensive experiments demonstrate that, using only sim5K training samples, PhysProver achieves an overall 2.4\% improvement in multiple sub-domains. Furthermore, after formal physics training, we observe 1.3\% gains on the MiniF2F-Test benchmark, which indicates non-trivial generalization beyond physics domains and enhancement for formal math capability as well. The results highlight the effectiveness and efficiency of our approach, which provides a paradigm for extending formal provers outside mathematical domains. To foster further research, we will release both our dataset and model to the community.

The development of robust and generalizable robot learning models is critically contingent upon the availability of large-scale, diverse training data and reliable evaluation benchmarks. Collecting data in the physical world poses prohibitive costs and scalability challenges, and prevailing simulation benchmarks frequently suffer from fragmentation, narrow scope, or insufficient fidelity to enable effective sim-to-real transfer. To address these challenges, we introduce Genie Sim 3.0, a unified simulation platform for robotic manipulation. We present Genie Sim Generator, a large language model (LLM)-powered tool that constructs high-fidelity scenes from natural language instructions. Its principal strength resides in rapid and multi-dimensional generalization, facilitating the synthesis of diverse environments to support scalable data collection and robust policy evaluation. We introduce the first benchmark that pioneers the application of LLM for automated evaluation. It leverages LLM to mass-generate evaluation scenarios and employs Vision-Language Model (VLM) to establish an automated assessment pipeline. We also release an open-source dataset comprising more than 10,000 hours of synthetic data across over 200 tasks. Through systematic experimentation, we validate the robust zero-shot sim-to-real transfer capability of our open-source dataset, demonstrating that synthetic data can server as an effective substitute for real-world data under controlled conditions for scalable policy training. For code and dataset details, please refer to: https://github.com/AgibotTech/genie_sim.

The availability of representative datasets is an essential prerequisite for many successful artificial intelligence and machine learning models. However, in real life applications these models often encounter scenarios that are inadequately represented in the data used for training. There are various reasons for the absence of sufficient data, ranging from time and cost constraints to ethical considerations. As a consequence, the reliable usage of these models, especially in safety-critical applications, is still a tremendous challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches. Knowledge augmented machine learning approaches offer the possibility of compensating for deficiencies, errors, or ambiguities in the data, thus increasing the generalization capability of the applied models. Even more, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-driven models with existing knowledge. The identified approaches are structured according to the categories knowledge integration, extraction and conformity. In particular, we address the application of the presented methods in the field of autonomous driving.

Probabilistic mental simulation is thought to play a key role in human reasoning, planning, and prediction, yet the demands of simulation in complex environments exceed realistic human capacity limits. A theory with growing evidence is that people simulate using simplified representations of the environment that abstract away from irrelevant details, but it is unclear how people determine these simplifications efficiently. Here, we present a "Just-in-Time" framework for simulation-based reasoning that demonstrates how such representations can be constructed online with minimal added computation. The model uses a tight interleaving of simulation, visual search, and representation modification, with the current simulation guiding where to look and visual search flagging objects that should be encoded for subsequent simulation. Despite only ever encoding a small subset of objects, the model makes high-utility predictions. We find strong empirical support for this account over alternative models in a grid-world planning task and a physical reasoning task across a range of behavioral measures. Together, these results offer a concrete algorithmic account of how people construct reduced representations to support efficient mental simulation.

Modern reinforcement learning (RL) systems capture deep truths about general, human problem-solving. In domains where new data can be simulated cheaply, these systems uncover sequential decision-making policies that far exceed the ability of any human. Society faces many problems whose solutions require this skill, but they are often in domains where new data cannot be cheaply simulated. In such scenarios, we can learn simulators from existing data, but these will only ever be approximately correct, and can be pathologically incorrect when queried outside of their training distribution. As a result, a misalignment between the environments in which we train our agents and the real-world in which we wish to deploy our agents is inevitable. Dealing with this misalignment is the primary concern of zero-shot reinforcement learning, a problem setting where the agent must generalise to a new task or domain with zero practice shots. Whilst impressive progress has been made on methods that perform zero-shot RL in idealised settings, new work is needed if these results are to be replicated in real-world settings. In this thesis, we argue that doing so requires us to navigate (at least) three constraints. First, the data quality constraint: real-world datasets are small and homogeneous. Second, the observability constraint: states, dynamics and rewards in the real-world are often only partially observed. And third, the data availability constraint: a priori access to data cannot always be assumed. This work proposes a suite of methods that perform zero-shot RL subject to these constraints. In a series of empirical studies we expose the failings of existing methods, and justify our techniques for remedying them. We believe these designs take us a step closer to RL methods that can be deployed to solve real-world problems.

Exploratory data analytics (EDA) is a sequential decision making process where analysts choose subsequent queries that might lead to some interesting insights based on the previous queries and corresponding results. Data processing systems often execute the queries on samples to produce results with low latency. Different downsampling strategy preserves different statistics of the data and have different magnitude of latency reductions. The optimum choice of sampling strategy often depends on the particular context of the analysis flow and the hidden intent of the analyst. In this paper, we are the first to consider the impact of sampling in interactive data exploration settings as they introduce approximation errors. We propose a Deep Reinforcement Learning (DRL) based framework which can optimize the sample selection in order to keep the analysis and insight generation flow intact. Evaluations with 3 real datasets show that our technique can preserve the original insight generation flow while improving the interaction latency, compared to baseline methods.

Saving, or checkpointing, intermediate results during interactive data exploration can potentially boost user productivity. However, existing studies on this topic are limited, as they primarily rely on small-scale experiments with human participants - a fundamental constraint of human subject studies. To address this limitation, we employ AI agents to simulate a large number of complex data exploration scenarios, including revisiting past states and branching into new exploration paths. This strategy enables us to accurately assess the impact of checkpointing while closely mimicking the behavior of real-world data practitioners. Our evaluation results, involving more than 1,000 exploration paths and 2,848 executed code blocks, show that a checkpointing framework for computational notebooks can indeed enhance productivity by minimizing unnecessary code re-executions and redundant variables or code.

Dataset Distillation (DD) seeks to create a compact dataset from a large, real-world dataset. While recent methods often rely on heuristic approaches to balance efficiency and quality, the fundamental relationship between original and synthetic data remains underexplored. This paper revisits knowledge distillation-based dataset distillation within a solid theoretical framework. We introduce the concepts of Informativeness and Utility, capturing crucial information within a sample and essential samples in the training set, respectively. Building on these principles, we define optimal dataset distillation mathematically. We then present InfoUtil, a framework that balances informativeness and utility in synthesizing the distilled dataset. InfoUtil incorporates two key components: (1) game-theoretic informativeness maximization using Shapley Value attribution to extract key information from samples, and (2) principled utility maximization by selecting globally influential samples based on Gradient Norm. These components ensure that the distilled dataset is both informative and utility-optimized. Experiments demonstrate that our method achieves a 6.1\% performance improvement over the previous state-of-the-art approach on ImageNet-1K dataset using ResNet-18.

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state - something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

Generative models such as Large Language Models, Diffusion Models, and generative adversarial networks have recently revolutionized the creation of synthetic data, offering scalable solutions to data scarcity, privacy, and annotation challenges in data mining. This tutorial introduces the foundations and latest advances in synthetic data generation, covers key methodologies and practical frameworks, and discusses evaluation strategies and applications. Attendees will gain actionable insights into leveraging generative synthetic data to enhance data mining research and practice. More information can be found on our website: https://syndata4dm.github.io/.

We propose a neural physics system for real-time, interactive fluid simulations. Traditional physics-based methods, while accurate, are computationally intensive and suffer from latency issues. Recent machine-learning methods reduce computational costs while preserving fidelity; yet most still fail to satisfy the latency constraints for real-time use and lack support for interactive applications. To bridge this gap, we introduce a novel hybrid method that integrates numerical simulation, neural physics, and generative control. Our neural physics jointly pursues low-latency simulation and high physical fidelity by employing a fallback safeguard to classical numerical solvers. Furthermore, we develop a diffusion-based controller that is trained using a reverse modeling strategy to generate external dynamic force fields for fluid manipulation. Our system demonstrates robust performance across diverse 2D/3D scenarios, material types, and obstacle interactions, achieving real-time simulations at high frame rates (11~29% latency) while enabling fluid control guided by user-friendly freehand sketches. We present a significant step towards practical, controllable, and physically plausible fluid simulations for real-time interactive applications. We promise to release both models and data upon acceptance.

Large language models (LLMs) are increasingly used to take actions in the real world and support human decision-making, yet most agents rely on parametric knowledge, fixed post-training data, retrieval, or search. This paradigm breaks down in novel domains and for sophisticated queries that cannot be answered from prior knowledge alone. Knowing the laws of physics, for instance, does not by itself enable LLMs to answer queries or complete long-horizon tasks in a complex physical system. To address this, we introduce Hierarchical Experimentalist Agents (HExA), an in-context self-improvement framework to learn from active experimentation. HExA iteratively designs and refines query-relevant experiments, learns a reusable library of composable skills from experience, and integrates experimental evidence to answer queries or take actions. HExA is training-free, compatible with any black-box model, and does not require external supervision, oracles, or offline data. To evaluate active experimentation, we introduce Interphyre, a tool-calling benchmark built on the PHYRE 2D procedural physics environment, where agents propose interventions and test hypotheses through simulation APIs. Experiments show that current LLM agents struggle in these settings, especially on the hardest levels of Interphyre. Claude Sonnet 4.6 achieves only 2% success, while HExA improves the same model to up to 77% success. HExA also improves open-weight models and outperforms agentic baselines such as ReAct and Reflexion. Moreover, using only skills learned from easier levels and transferred without active experimentation, HExA achieves 44% success, demonstrating the reusability and generalization of its learned skills. Overall, HExA shows that learning through active experimentation can help agents discover useful knowledge, acquire reusable skills, and make efficient progress on novel long-horizon tasks.

Recent advances in deep learning have inspired numerous works on data-driven solutions to partial differential equation (PDE) problems. These neural PDE solvers can often be much faster than their numerical counterparts; however, each presents its unique limitations and generally balances training cost, numerical accuracy, and ease of applicability to different problem setups. To address these limitations, we introduce several methods to apply latent diffusion models to physics simulation. Firstly, we introduce a mesh autoencoder to compress arbitrarily discretized PDE data, allowing for efficient diffusion training across various physics. Furthermore, we investigate full spatio-temporal solution generation to mitigate autoregressive error accumulation. Lastly, we investigate conditioning on initial physical quantities, as well as conditioning solely on a text prompt to introduce text2PDE generation. We show that language can be a compact, interpretable, and accurate modality for generating physics simulations, paving the way for more usable and accessible PDE solvers. Through experiments on both uniform and structured grids, we show that the proposed approach is competitive with current neural PDE solvers in both accuracy and efficiency, with promising scaling behavior up to sim3 billion parameters. By introducing a scalable, accurate, and usable physics simulator, we hope to bring neural PDE solvers closer to practical use.

Artificial Intelligence (AI) research often aims to develop models that can generalize reliably across complex datasets, yet this remains challenging in fields where data is scarce, intricate, or inaccessible. This paper introduces a novel approach that leverages three generative models of varying complexity to synthesize one of the most demanding structured datasets: Malicious Network Traffic. Our approach uniquely transforms numerical data into text, re-framing data generation as a language modeling task, which not only enhances data regularization but also significantly improves generalization and the quality of the synthetic data. Extensive statistical analyses demonstrate that our method surpasses state-of-the-art generative models in producing high-fidelity synthetic data. Additionally, we conduct a comprehensive study on synthetic data applications, effectiveness, and evaluation strategies, offering valuable insights into its role across various domains. Our code and pre-trained models are openly accessible at Github, enabling further exploration and application of our methodology. Index Terms: Data synthesis, machine learning, traffic generation, privacy preserving data, generative models.

Robotic manipulation with deformable objects represents a data-intensive regime in embodied learning, where shape, contact, and topology co-evolve in ways that far exceed the variability of rigids. Although simulation promises relief from the cost of real-world data acquisition, prevailing sim-to-real pipelines remain rooted in rigid-body abstractions, producing mismatched geometry, fragile soft dynamics, and motion primitives poorly suited for cloth interaction. We posit that simulation fails not for being synthetic, but for being ungrounded. To address this, we introduce SIM1, a physics-aligned real-to-sim-to-real data engine that grounds simulation in the physical world. Given limited demonstrations, the system digitizes scenes into metric-consistent twins, calibrates deformable dynamics through elastic modeling, and expands behaviors via diffusion-based trajectory generation with quality filtering. This pipeline transforms sparse observations into scaled synthetic supervision with near-demonstration fidelity. Experiments show that policies trained on purely synthetic data achieve parity with real-data baselines at a 1:15 equivalence ratio, while delivering 90% zero-shot success and 50% generalization gains in real-world deployment. These results validate physics-aligned simulation as scalable supervision for deformable manipulation and a practical pathway for data-efficient policy learning.

Inspired by the principle of deliberate practice in human learning, we propose Deliberate Practice for Synthetic Data Generation (DP), a novel framework that improves sample efficiency through dynamic synthetic data generation. Prior work has shown that scaling synthetic data is inherently challenging, as naively adding new data leads to diminishing returns. To address this, pruning has been identified as a key mechanism for improving scaling, enabling models to focus on the most informative synthetic samples. Rather than generating a large dataset and pruning it afterward, DP efficiently approximates the direct generation of informative samples. We theoretically show how training on challenging, informative examples improves scaling laws and empirically validate that DP achieves better scaling performance with significantly fewer training samples and iterations. On ImageNet-100, DP generates 3.4x fewer samples and requires six times fewer iterations, while on ImageNet-1k, it generates 8x fewer samples with a 30 percent reduction in iterations, all while achieving superior performance compared to prior work.

Large language models (LLMs) have advanced the automation of data science workflows. Yet it remains unclear whether they can critically leverage external domain knowledge as human data scientists do in practice. To answer this question, we introduce AssistedDS (Assisted Data Science), a benchmark designed to systematically evaluate how LLMs handle domain knowledge in tabular prediction tasks. AssistedDS features both synthetic datasets with explicitly known generative mechanisms and real-world Kaggle competitions, each accompanied by curated bundles of helpful and adversarial documents. These documents provide domain-specific insights into data cleaning, feature engineering, and model selection. We assess state-of-the-art LLMs on their ability to discern and apply beneficial versus harmful domain knowledge, evaluating submission validity, information recall, and predictive performance. Our results demonstrate three key findings: (1) LLMs frequently exhibit an uncritical adoption of provided information, significantly impairing their predictive performance when adversarial content is introduced, (2) helpful guidance is often insufficient to counteract the negative influence of adversarial information, and (3) in Kaggle datasets, LLMs often make errors in handling time-series data, applying consistent feature engineering across different folds, and interpreting categorical variables correctly. These findings highlight a substantial gap in current models' ability to critically evaluate and leverage expert knowledge, underscoring an essential research direction for developing more robust, knowledge-aware automated data science systems.

Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent Graph Neural Simulators (GNSs) accelerate simulations by learning dynamics on graph-structured data, yet often struggle to capture long-range interactions and suffer from error accumulation under autoregressive rollouts. To address these challenges, we propose Information-preserving Graph Neural Simulators (IGNS), a graph-based neural simulator built on the principles of Hamiltonian dynamics. This structure guarantees preservation of information across the graph, while extending to port-Hamiltonian systems allows the model to capture a broader class of dynamics, including non-conservative effects. IGNS further incorporates a warmup phase to initialize global context, geometric encoding to handle irregular meshes, and a multi-step training objective that facilitates PDE matching, where the trajectory produced by integrating the port-Hamiltonian core aligns with the ground-truth trajectory, thereby reducing rollout error. To evaluate these properties systematically, we introduce new benchmarks that target long-range dependencies and challenging external forcing scenarios. Across all tasks, IGNS consistently outperforms state-of-the-art GNSs, achieving higher accuracy and stability under challenging and complex dynamical systems. Our project page: https://thobotics.github.io/neural_pde_matching.

Large language models (LLMs) have demonstrated strong capabilities across various language tasks, notably through instruction-tuning methods. However, LLMs face challenges in visualizing complex, real-world data through charts and plots. Firstly, existing datasets rarely cover a full range of chart types, such as 3D, volumetric, and gridded charts. Secondly, supervised fine-tuning methods do not fully leverage the intricate relationships within rich datasets, including text, code, and figures. To address these challenges, we propose a hierarchical pipeline and a new dataset for chart generation. Our dataset, Text2Chart31, includes 31 unique plot types referring to the Matplotlib library, with 11.1K tuples of descriptions, code, data tables, and plots. Moreover, we introduce a reinforcement learning-based instruction tuning technique for chart generation tasks without requiring human feedback. Our experiments show that this approach significantly enhances the model performance, enabling smaller models to outperform larger open-source models and be comparable to state-of-the-art proprietary models in data visualization tasks. We make the code and dataset available at https://github.com/fatemehpesaran310/Text2Chart31.

Artificial Intelligence (AI) advancement is heavily dependent on access to large-scale, high-quality training data. However, in specialized domains such as healthcare, data acquisition faces significant constraints due to privacy regulations, ethical considerations, and limited availability. While synthetic data generation offers a promising solution, conventional approaches typically require substantial real data for training generative models. The emergence of large-scale prompt-based models presents new opportunities for synthetic data generation without direct access to protected data. However, crafting effective prompts for domain-specific data generation remains challenging, and manual prompt engineering proves insufficient for achieving output with sufficient precision and authenticity. We review recent developments in automatic prompt optimization, following PRISMA guidelines. We analyze six peer-reviewed studies published between 2020 and 2024 that focus on automatic data-free prompt optimization methods. Our analysis reveals three approaches: feedback-driven, error-based, and control-theoretic. Although all approaches demonstrate promising capabilities in prompt refinement and adaptation, our findings suggest the need for an integrated framework that combines complementary optimization techniques to enhance synthetic data generation while minimizing manual intervention. We propose future research directions toward developing robust, iterative prompt optimization frameworks capable of improving the quality of synthetic data. This advancement can be particularly crucial for sensitive fields and in specialized domains where data access is restricted, potentially transforming how we approach synthetic data generation for AI development.

In recent years, data science agents powered by Large Language Models (LLMs), known as "data agents," have shown significant potential to transform the traditional data analysis paradigm. This survey provides an overview of the evolution, capabilities, and applications of LLM-based data agents, highlighting their role in simplifying complex data tasks and lowering the entry barrier for users without related expertise. We explore current trends in the design of LLM-based frameworks, detailing essential features such as planning, reasoning, reflection, multi-agent collaboration, user interface, knowledge integration, and system design, which enable agents to address data-centric problems with minimal human intervention. Furthermore, we analyze several case studies to demonstrate the practical applications of various data agents in real-world scenarios. Finally, we identify key challenges and propose future research directions to advance the development of data agents into intelligent statistical analysis software.

Role-playing (RP) agents rely on behavioral profiles to act consistently across diverse narrative contexts, yet existing profiles are largely unstructured, non-executable, and weakly validated, leading to brittle agent behavior. We propose Codified Decision Trees (CDT), a data-driven framework that induces an executable and interpretable decision structure from large-scale narrative data. CDT represents behavioral profiles as a tree of conditional rules, where internal nodes correspond to validated scene conditions and leaves encode grounded behavioral statements, enabling deterministic retrieval of context-appropriate rules at execution time. The tree is learned by iteratively inducing candidate scene-action rules, validating them against data, and refining them through hierarchical specialization, yielding profiles that support transparent inspection and principled updates. Across multiple benchmarks, CDT substantially outperforms human-written profiles and prior profile induction methods on 85 characters across 16 artifacts, indicating that codified and validated behavioral representations lead to more reliable agent grounding.

Achieving fully autonomous driving systems requires learning rational decisions in a wide span of scenarios, including safety-critical and out-of-distribution ones. However, such cases are underrepresented in real-world corpus collected by human experts. To complement for the lack of data diversity, we introduce a novel and scalable simulation framework capable of synthesizing massive unseen states upon existing driving logs. Our pipeline utilizes advanced neural rendering with a reactive environment to generate high-fidelity multi-view observations controlled by the perturbed ego trajectory. Furthermore, we develop a pseudo-expert trajectory generation mechanism for these newly simulated states to provide action supervision. Upon the synthesized data, we find that a simple co-training strategy on both real-world and simulated samples can lead to significant improvements in both robustness and generalization for various planning methods on challenging real-world benchmarks, up to +6.8 EPDMS on navhard and +2.9 on navtest. More importantly, such policy improvement scales smoothly by increasing simulation data only, even without extra real-world data streaming in. We further reveal several crucial findings of such a sim-real learning system, which we term SimScale, including the design of pseudo-experts and the scaling properties for different policy architectures. Our simulation data and code would be released.

The way in which data are shared can affect their utility and reusability. Here, we demonstrate how data that we had previously shared in bulk can be mobilized further through a knowledge graph that allows for much more granular exploration and interrogation. The original dataset is about the computational reproducibility of GitHub-hosted Jupyter notebooks associated with biomedical publications. It contains rich metadata about the publications, associated GitHub repositories and Jupyter notebooks, and the notebooks' reproducibility. We took this dataset, converted it into semantic triples and loaded these into a triple store to create a knowledge graph, FAIR Jupyter, that we made accessible via a web service. This enables granular data exploration and analysis through queries that can be tailored to specific use cases. Such queries may provide details about any of the variables from the original dataset, highlight relationships between them or combine some of the graph's content with materials from corresponding external resources. We provide a collection of example queries addressing a range of use cases in research and education. We also outline how sets of such queries can be used to profile specific content types, either individually or by class. We conclude by discussing how such a semantically enhanced sharing of complex datasets can both enhance their FAIRness, i.e., their findability, accessibility, interoperability, and reusability, and help identify and communicate best practices, particularly with regards to data quality, standardization, automation and reproducibility.

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore's Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to ML experts because of lack of training data and relevant, easy-to-use workflows. We present ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator's macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res, https://huggingface.co/datasets/LEAP/ClimSim_low-res, and https://huggingface.co/datasets/LEAP/ClimSim_low-res_aqua-planet) and code (https://leap-stc.github.io/ClimSim) are released openly to support the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

Large Language Model (LLM)-based agents have demonstrated remarkable effectiveness. However, their performance can be compromised in data science scenarios that require real-time data adjustment, expertise in optimization due to complex dependencies among various tasks, and the ability to identify logical errors for precise reasoning. In this study, we introduce the Data Interpreter, a solution designed to solve with code that emphasizes three pivotal techniques to augment problem-solving in data science: 1) dynamic planning with hierarchical graph structures for real-time data adaptability;2) tool integration dynamically to enhance code proficiency during execution, enriching the requisite expertise;3) logical inconsistency identification in feedback, and efficiency enhancement through experience recording. We evaluate the Data Interpreter on various data science and real-world tasks. Compared to open-source baselines, it demonstrated superior performance, exhibiting significant improvements in machine learning tasks, increasing from 0.86 to 0.95. Additionally, it showed a 26% increase in the MATH dataset and a remarkable 112% improvement in open-ended tasks. The solution will be released at https://github.com/geekan/MetaGPT.

Small LLMs often struggle to match the agentic capabilities of large, costly models. While reinforcement learning can help, progress has been limited by two structural bottlenecks: existing open-source agentic training data are narrow in task variety and easily solved; real-world APIs lack diversity and are unstable for large-scale reinforcement learning rollout processes. We address these challenges with SYNTHAGENT, a framework that jointly synthesizes diverse tool-use training data and simulates complete environments. Specifically, a strong teacher model creates novel tasks and tool ecosystems, then rewrites them into intentionally underspecified instructions. This compels agents to actively query users for missing details. When handling synthetic tasks, an LLM-based user simulator provides user-private information, while a mock tool system delivers stable tool responses. For rewards, task-level rubrics are constructed based on required subgoals, user-agent interactions, and forbidden behaviors. Across 14 challenging datasets in math, search, and tool use, models trained on our synthetic data achieve substantial gains, with small models outperforming larger baselines.

Cluster analysis relies on effective benchmarks for evaluating and comparing different algorithms. Simulation studies on synthetic data are popular because important features of the data sets, such as the overlap between clusters, or the variation in cluster shapes, can be effectively varied. Unfortunately, creating evaluation scenarios is often laborious, as practitioners must translate higher-level scenario descriptions like "clusters with very different shapes" into lower-level geometric parameters such as cluster centers, covariance matrices, etc. To make benchmarks more convenient and informative, we propose synthetic data generation based on direct specification of high-level scenarios, either through verbal descriptions or high-level geometric parameters. Our open-source Python package repliclust implements this workflow, making it easy to set up interpretable and reproducible benchmarks for cluster analysis. A demo of data generation from verbal inputs is available at https://demo.repliclust.org.

Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike favorable trade-offs between accuracy and efficiency. However, high-dimensional scientific simulations are very expensive to run, and solvers and parameters must often be tuned individually to each system studied. Here we introduce MeshGraphNets, a framework for learning mesh-based simulations using graph neural networks. Our model can be trained to pass messages on a mesh graph and to adapt the mesh discretization during forward simulation. Our results show it can accurately predict the dynamics of a wide range of physical systems, including aerodynamics, structural mechanics, and cloth. The model's adaptivity supports learning resolution-independent dynamics and can scale to more complex state spaces at test time. Our method is also highly efficient, running 1-2 orders of magnitude faster than the simulation on which it is trained. Our approach broadens the range of problems on which neural network simulators can operate and promises to improve the efficiency of complex, scientific modeling tasks.

Realistic simulation is critical for applications ranging from robotics to animation. Traditional analytic simulators sometimes struggle to capture sufficiently realistic simulation which can lead to problems including the well known "sim-to-real" gap in robotics. Learned simulators have emerged as an alternative for better capturing real-world physical dynamics, but require access to privileged ground truth physics information such as precise object geometry or particle tracks. Here we propose a method for learning simulators directly from observations. Visual Particle Dynamics (VPD) jointly learns a latent particle-based representation of 3D scenes, a neural simulator of the latent particle dynamics, and a renderer that can produce images of the scene from arbitrary views. VPD learns end to end from posed RGB-D videos and does not require access to privileged information. Unlike existing 2D video prediction models, we show that VPD's 3D structure enables scene editing and long-term predictions. These results pave the way for downstream applications ranging from video editing to robotic planning.

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG) framework, the study introduces an approach to process diverse combustion research data, spanning experimental studies, simulations, and literature. The multifaceted nature of combustion research emphasizes the critical role of knowledge processing in navigating and extracting valuable information from a vast and diverse pool of sources. The developed approach minimizes computational and economic expenses while optimizing data privacy and accuracy. It incorporates prompt engineering and offline open-source LLMs, offering user autonomy in selecting base models. The study provides a thorough examination of text segmentation strategies, conducts comparative studies between LLMs, and explores various optimized prompts to demonstrate the effectiveness of the framework. By incorporating an external database, the framework outperforms a conventional LLM in generating accurate responses and constructing robust arguments. Additionally, the study delves into the investigation of optimized prompt templates for the purpose of efficient extraction of scientific literature. The research addresses concerns related to hallucinations and false research articles by introducing a custom workflow developed with a detection algorithm to filter out inaccuracies. Despite identified areas for improvement, the framework consistently delivers accurate domain-specific responses with minimal human oversight. The prompt-agnostic approach introduced holds promise for future deliberations. The study underscores the significance of integrating LLMs and knowledge processing techniques in scientific research, providing a foundation for advancements in data assimilation and utilization.

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.

While self-supervised pretraining has reduced vision systems' reliance on synthetic data, simulation remains an indispensable tool for closed-loop optimization and rigorous out-of-distribution (OOD) evaluation. However, modern simulation platforms often present steep technical barriers, requiring extensive expertise in computer graphics and game development. In this work, we present LychSim, a highly controllable and interactive simulation framework built upon Unreal Engine 5 to bridge this gap. LychSim is built around three key designs: (1) a streamlined Python API that abstracts away underlying engine complexities; (2) a procedural data pipeline capable of generating diverse, high-fidelity environments with varying out-of-distribution (OOD) visual challenges, paired with rich 2D and 3D ground truths; and (3) a native integration of the Model Context Protocol (MCP) that transforms the simulator into a dynamic, closed-loop playground for reasoning agentic LLMs. We further annotate scene-level procedural rules and object-level pose alignments to enable semantically aligned 3D ground truths and automated scene modification. We demonstrate LychSim's capability across multiple downstream applications, including serving as a synthetic data engine, powering reinforcement learning-based adversarial examiners, and facilitating interactive, language-driven scene layout generation. To benefit the broader vision community, LychSim will be made publicly available, including full source code and various data annotations.

As model families, training recipes, and compute budgets become increasingly standardized, further gains in machine learning systems depend increasingly on data. Yet data engineering remains largely manual and ad hoc: practitioners repeatedly search for external datasets, adapt them to existing pipelines, validate candidate data through downstream training, and carry forward lessons from prior attempts. We study task-conditioned autonomous data engineering, where an autonomous agent improves a fixed learning algorithm by optimizing only the data side, including external data discovery, data selection and composition, cleaning and transformation. The goal is to obtain a stronger downstream solution while leaving the learning algorithm unchanged. To address the open-ended search space, branch-dependent refinement, and delayed validation inherent in autonomous data engineering, we propose DataMaster, a data-agent framework that integrates tree-structured search, shared candidate data, and cumulative memory. DataMaster consists of three key components: a DataTree that organizes alternative data-engineering branches, a shared Data Pool that stores discovered external data sources for reuse, and a Global Memory that records node outcomes, artifacts, and reusable findings. Together, these components allow the agent to discover candidate data, construct executable training inputs, evaluate them through downstream feedback, and carry useful evidence across branches. We evaluate DataMaster on two types of benchmarks, MLE-Bench Lite and PostTrainBench. On MLE-Bench Lite, it improves medal rate by 32.27% over the initial score; on PostTrainBench, it surpasses the instruct model on GPQA (31.02% vs 30.35%).

Data-driven modelling and synthesis of motion is an active research area with applications that include animation, games, and social robotics. This paper introduces a new class of probabilistic, generative, and controllable motion-data models based on normalising flows. Models of this kind can describe highly complex distributions, yet can be trained efficiently using exact maximum likelihood, unlike GANs or VAEs. Our proposed model is autoregressive and uses LSTMs to enable arbitrarily long time-dependencies. Importantly, is is also causal, meaning that each pose in the output sequence is generated without access to poses or control inputs from future time steps; this absence of algorithmic latency is important for interactive applications with real-time motion control. The approach can in principle be applied to any type of motion since it does not make restrictive, task-specific assumptions regarding the motion or the character morphology. We evaluate the models on motion-capture datasets of human and quadruped locomotion. Objective and subjective results show that randomly-sampled motion from the proposed method outperforms task-agnostic baselines and attains a motion quality close to recorded motion capture.

Selecting relevant data subsets from large, unfamiliar datasets can be difficult. We address this challenge by modeling and visualizing two kinds of auxiliary information: (1) quality - the validity and appropriateness of data required to perform certain analytical tasks; and (2) usage - the historical utilization characteristics of data across multiple users. Through a design study with 14 data workers, we integrate this information into a visual data preparation and analysis tool, DataPilot. DataPilot presents visual cues about "the good, the bad, and the ugly" aspects of data and provides graphical user interface controls as interaction affordances, guiding users to perform subset selection. Through a study with 36 participants, we investigate how DataPilot helps users navigate a large, unfamiliar tabular dataset, prepare a relevant subset, and build a visualization dashboard. We find that users selected smaller, effective subsets with higher quality and usage, and with greater success and confidence.

For a fixed parameter size, the capabilities of large models are primarily determined by the quality and quantity of its training data. Consequently, training datasets now grow faster than the rate at which new data is indexed on the web, leading to projected data exhaustion over the next decade. Much more data exists as user-generated content that is not publicly indexed, but incorporating such data comes with considerable risks, such as leaking private information and other undesirable content. We introduce a framework, Generative Data Refinement (GDR), for using pretrained generative models to transform a dataset with undesirable content into a refined dataset that is more suitable for training. Our experiments show that GDR can outperform industry-grade solutions for dataset anonymization, as well as enable direct detoxification of highly unsafe datasets. Moreover, we show that by generating synthetic data that is conditioned on each example in the real dataset, GDR's refined outputs naturally match the diversity of web scale datasets, and thereby avoid the often challenging task of generating diverse synthetic data via model prompting. The simplicity and effectiveness of GDR make it a powerful tool for scaling up the total stock of training data for frontier models.

Computer games, as fully controlled simulated environments, have been utilized in significant scientific studies demonstrating the application of Reinforcement Learning (RL). Gaming and esports are key areas influenced by the application of Artificial Intelligence (AI) and Machine Learning (ML) solutions at scale. Tooling simplifies scientific workloads and is essential for developing the gaming and esports research area. In this work, we present ``SC2Tools'', a toolset containing multiple submodules responsible for working with, and producing larger datasets. We provide a modular structure of the implemented tooling, leaving room for future extensions where needed. Additionally, some of the tools are not StarCraft~2 exclusive and can be used with other types of data for dataset creation. The tools we present were leveraged in creating one of the largest StarCraft~2 tournament datasets to date with a separate PyTorch and PyTorch Lightning application programming interface (API) for easy access to the data. We conclude that alleviating the burden of data collection, preprocessing, and custom code development is essential for less technically proficient researchers to engage in the growing gaming and esports research area. Finally, our solution provides some foundational work toward normalizing experiment workflow in StarCraft~2

Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) have significantly automated data science workflows, but a fundamental question persists: Can these agentic AI systems truly match the performance of human data scientists who routinely leverage domain-specific knowledge? We explore this question by designing a prediction task where a crucial latent variable is hidden in relevant image data instead of tabular features. As a result, agentic AI that generates generic codes for modeling tabular data cannot perform well, while human experts could identify the important hidden variable using domain knowledge. We demonstrate this idea with a synthetic dataset for property insurance. Our experiments show that agentic AI that relies on generic analytics workflow falls short of methods that use domain-specific insights. This highlights a key limitation of the current agentic AI for data science and underscores the need for future research to develop agentic AI systems that can better recognize and incorporate domain knowledge.

The success of modern machine learning hinges on access to high-quality training data. In many real-world scenarios, such as acquiring data from public repositories or sharing across institutions, data is naturally organized into discrete datasets that vary in relevance, quality, and utility. Selecting which repositories or institutions to search for useful datasets, and which datasets to incorporate into model training are therefore critical decisions, yet most existing methods select individual samples and treat all data as equally relevant, ignoring differences between datasets and their sources. In this work, we formalize the task of dataset selection: selecting entire datasets from a large, heterogeneous pool to improve downstream performance under resource constraints. We propose Dataset Selection via Hierarchies (DaSH), a dataset selection method that models utility at both dataset and group (e.g., collections, institutions) levels, enabling efficient generalization from limited observations. Across two public benchmarks (Digit-Five and DomainNet), DaSH outperforms state-of-the-art data selection baselines by up to 26.2% in accuracy, while requiring significantly fewer exploration steps. Ablations show DaSH is robust to low-resource settings and lack of relevant datasets, making it suitable for scalable and adaptive dataset selection in practical multi-source learning workflows.