Daily Papers

A world model enables an intelligent agent to imagine, predict, and reason about how the world evolves in response to its actions, and accordingly to plan and strategize. While recent video generation models produce realistic visual sequences, they typically operate in the prompt-to-full-video manner without causal control, interactivity, or long-horizon consistency required for purposeful reasoning. Existing world modeling efforts, on the other hand, often focus on restricted domains (e.g., physical, game, or 3D-scene dynamics) with limited depth and controllability, and struggle to generalize across diverse environments and interaction formats. In this work, we introduce PAN, a general, interactable, and long-horizon world model that predicts future world states through high-quality video simulation conditioned on history and natural language actions. PAN employs the Generative Latent Prediction (GLP) architecture that combines an autoregressive latent dynamics backbone based on a large language model (LLM), which grounds simulation in extensive text-based knowledge and enables conditioning on language-specified actions, with a video diffusion decoder that reconstructs perceptually detailed and temporally coherent visual observations, to achieve a unification between latent space reasoning (imagination) and realizable world dynamics (reality). Trained on large-scale video-action pairs spanning diverse domains, PAN supports open-domain, action-conditioned simulation with coherent, long-term dynamics. Extensive experiments show that PAN achieves strong performance in action-conditioned world simulation, long-horizon forecasting, and simulative reasoning compared to other video generators and world models, taking a step towards general world models that enable predictive simulation of future world states for reasoning and acting.

For robots to robustly understand and interact with the physical world, it is highly beneficial to have a comprehensive representation - modelling geometry, physics, and visual observations - that informs perception, planning, and control algorithms. We propose a novel dual Gaussian-Particle representation that models the physical world while (i) enabling predictive simulation of future states and (ii) allowing online correction from visual observations in a dynamic world. Our representation comprises particles that capture the geometrical aspect of objects in the world and can be used alongside a particle-based physics system to anticipate physically plausible future states. Attached to these particles are 3D Gaussians that render images from any viewpoint through a splatting process thus capturing the visual state. By comparing the predicted and observed images, our approach generates visual forces that correct the particle positions while respecting known physical constraints. By integrating predictive physical modelling with continuous visually-derived corrections, our unified representation reasons about the present and future while synchronizing with reality. Our system runs in realtime at 30Hz using only 3 cameras. We validate our approach on 2D and 3D tracking tasks as well as photometric reconstruction quality. Videos are found at https://embodied-gaussians.github.io/.

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while machine learning methods have advanced static density prediction, modeling its spatiotemporal dynamics remains largely unexplored. In this work, we introduce a generative framework that combines a 3D convolutional autoencoder with a latent diffusion model (LDM) to learn electron density trajectories from ab-initio molecular dynamics (AIMD) simulations. Our method encodes electron densities into a compact latent space and predicts their future states by sampling from the learned conditional distribution, enabling stable long-horizon rollouts without drift or collapse. To preserve statistical fidelity, we incorporate a scaled Jensen-Shannon divergence regularization that aligns generated and reference density distributions. On AIMD trajectories of liquid lithium at 800 K, our model accurately captures both the spatial correlations and the log-normal-like statistical structure of the density. The proposed framework has the potential to accelerate the simulation of quantum dynamics and overcome key challenges faced by current spatiotemporal machine learning methods as surrogates of quantum mechanical simulators.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Diffusion models have become popular for policy learning in robotics due to their ability to capture high-dimensional and multimodal distributions. However, diffusion policies are stochastic and typically trained offline, limiting their ability to handle unseen and dynamic conditions where novel constraints not represented in the training data must be satisfied. To overcome this limitation, we propose diffusion predictive control with constraints (DPCC), an algorithm for diffusion-based control with explicit state and action constraints that can deviate from those in the training data. DPCC incorporates model-based projections into the denoising process of a trained trajectory diffusion model and uses constraint tightening to account for model mismatch. This allows us to generate constraint-satisfying, dynamically feasible, and goal-reaching trajectories for predictive control. We show through simulations of a robot manipulator that DPCC outperforms existing methods in satisfying novel test-time constraints while maintaining performance on the learned control task.

Time-lapse fluorescent microscopy (TLFM) combined with predictive mathematical modelling is a powerful tool to study the inherently dynamic processes of life on the single-cell level. Such experiments are costly, complex and labour intensive. A complimentary approach and a step towards in silico experimentation, is to synthesise the imagery itself. Here, we propose Multi-StyleGAN as a descriptive approach to simulate time-lapse fluorescence microscopy imagery of living cells, based on a past experiment. This novel generative adversarial network synthesises a multi-domain sequence of consecutive timesteps. We showcase Multi-StyleGAN on imagery of multiple live yeast cells in microstructured environments and train on a dataset recorded in our laboratory. The simulation captures underlying biophysical factors and time dependencies, such as cell morphology, growth, physical interactions, as well as the intensity of a fluorescent reporter protein. An immediate application is to generate additional training and validation data for feature extraction algorithms or to aid and expedite development of advanced experimental techniques such as online monitoring or control of cells. Code and dataset is available at https://git.rwth-aachen.de/bcs/projects/tp/multi-stylegan.

We provide an algorithm for adaptive legged locomotion via online learning and model predictive control. The algorithm is composed of two interacting modules: model predictive control (MPC) and online learning of residual dynamics. The residual dynamics can represent modeling errors and external disturbances. We are motivated by the future of autonomy where quadrupeds will autonomously perform complex tasks despite real-world unknown uncertainty, such as unknown payload and uneven terrains. The algorithm uses random Fourier features to approximate the residual dynamics in reproducing kernel Hilbert spaces. Then, it employs MPC based on the current learned model of the residual dynamics. The model is updated online in a self-supervised manner using least squares based on the data collected while controlling the quadruped. The algorithm enjoys sublinear dynamic regret, defined as the suboptimality against an optimal clairvoyant controller that knows how the residual dynamics. We validate our algorithm in Gazebo and MuJoCo simulations, where the quadruped aims to track reference trajectories. The Gazebo simulations include constant unknown external forces up to 12g, where g is the gravity vector, in flat terrain, slope terrain with 20degree inclination, and rough terrain with 0.25m height variation. The MuJoCo simulations include time-varying unknown disturbances with payload up to 8~kg and time-varying ground friction coefficients in flat terrain.

Fragmentation is a routine part of communication in 6LoWPAN-based IoT networks, designed to accommodate small frame sizes on constrained wireless links. However, this process introduces a critical vulnerability fragments are typically stored and processed before their legitimacy is confirmed, allowing attackers to exploit this gap with minimal effort. In this work, we explore a defense strategy that takes a more adaptive, behavior-aware approach to this problem. Our system, called Predictive-CSM, introduces a combination of two lightweight mechanisms. The first tracks how each node behaves over time, rewarding consistent and successful interactions while quickly penalizing suspicious or failing patterns. The second checks the integrity of packet fragments using a chained hash, allowing incomplete or manipulated sequences to be caught early, before they can occupy memory or waste processing time. We put this system to the test using a set of targeted attack simulations, including early fragment injection, replayed headers, and flooding with fake data. Across all scenarios, Predictive CSM preserved network delivery and maintained energy efficiency, even under pressure. Rather than relying on heavyweight cryptography or rigid filters, this approach allows constrained de vices to adapt their defenses in real time based on what they observe, not just what they're told. In that way, it offers a step forward for securing fragmented communication in real world IoT systems

Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However, measuring electrolyte properties and designing formulations remain experimentally and computationally expensive. In this work, we present a unified framework for designing liquid electrolyte formulation, integrating a forward predictive model with an inverse generative approach. Leveraging both computational and experimental data collected from literature and extensive molecular simulations, we train a predictive model capable of accurately estimating electrolyte properties from ionic conductivity to solvation structure. Our physics-informed architecture preserves permutation invariance and incorporates empirical dependencies on temperature and salt concentration, making it broadly applicable to property prediction tasks across molecular mixtures. Furthermore, we introduce -- to the best of our knowledge -- the first generative machine learning framework for molecular mixture design, demonstrated on electrolyte systems. This framework supports multi-condition-constrained generation, addressing the inherently multi-objective nature of materials design. As a proof of concept, we experimentally identified three liquid electrolytes with both high ionic conductivity and anion-concentrated solvation structure. This unified framework advances data-driven electrolyte design and can be readily extended to other complex chemical systems beyond electrolytes.

Despite the availability of international prize-money competitions, scaled vehicles, and simulation environments, research on autonomous racing and the control of sports cars operating close to the limit of handling has been limited by the high costs of vehicle acquisition and management, as well as the limited physics accuracy of open-source simulators. In this paper, we propose a racing simulation platform based on the simulator Assetto Corsa to test, validate, and benchmark autonomous driving algorithms, including reinforcement learning (RL) and classical Model Predictive Control (MPC), in realistic and challenging scenarios. Our contributions include the development of this simulation platform, several state-of-the-art algorithms tailored to the racing environment, and a comprehensive dataset collected from human drivers. Additionally, we evaluate algorithms in the offline RL setting. All the necessary code (including environment and benchmarks), working examples, datasets, and videos are publicly released and can be found at: https://assetto-corsa-gym.github.io.

Algorithmic decision-making has become deeply ingrained in many domains, yet biases in machine learning models can still produce discriminatory outcomes, often harming unprivileged groups. Achieving fair classification is inherently challenging, requiring a careful balance between predictive performance and ethical considerations. We present FairTTTS, a novel post-processing bias mitigation method inspired by the Tree Test Time Simulation (TTTS) method. Originally developed to enhance accuracy and robustness against adversarial inputs through probabilistic decision-path adjustments, TTTS serves as the foundation for FairTTTS. By building on this accuracy-enhancing technique, FairTTTS mitigates bias and improves predictive performance. FairTTTS uses a distance-based heuristic to adjust decisions at protected attribute nodes, ensuring fairness for unprivileged samples. This fairness-oriented adjustment occurs as a post-processing step, allowing FairTTTS to be applied to pre-trained models, diverse datasets, and various fairness metrics without retraining. Extensive evaluation on seven benchmark datasets shows that FairTTTS outperforms traditional methods in fairness improvement, achieving a 20.96% average increase over the baseline compared to 18.78% for related work, and further enhances accuracy by 0.55%. In contrast, competing methods typically reduce accuracy by 0.42%. These results confirm that FairTTTS effectively promotes more equitable decision-making while simultaneously improving predictive performance.

Current efforts to learn scalable policies in robotic manipulation primarily fall into two categories: one focuses on "action," which involves behavior cloning from extensive collections of robotic data, while the other emphasizes "vision," enhancing model generalization by pre-training representations or generative models, also referred to as world models, using large-scale visual datasets. This paper presents an end-to-end paradigm that predicts actions using inverse dynamics models conditioned on the robot's forecasted visual states, named Predictive Inverse Dynamics Models (PIDM). By closing the loop between vision and action, the end-to-end PIDM can be a better scalable action learner. In practice, we use Transformers to process both visual states and actions, naming the model Seer. It is initially pre-trained on large-scale robotic datasets, such as DROID, and can be adapted to realworld scenarios with a little fine-tuning data. Thanks to large-scale, end-to-end training and the synergy between vision and action, Seer significantly outperforms previous methods across both simulation and real-world experiments. It achieves improvements of 13% on the LIBERO-LONG benchmark, 21% on CALVIN ABC-D, and 43% in real-world tasks. Notably, Seer sets a new state-of-the-art on CALVIN ABC-D benchmark, achieving an average length of 4.28, and exhibits superior generalization for novel objects, lighting conditions, and environments under high-intensity disturbances on real-world scenarios. Code and models are publicly available at https://github.com/OpenRobotLab/Seer/.

Financial markets are complex systems characterized by high statistical noise, nonlinearity, and constant evolution. Thus, modeling them is extremely hard. We address the task of generating realistic and responsive Limit Order Book (LOB) market simulations, which are fundamental for calibrating and testing trading strategies, performing market impact experiments, and generating synthetic market data. Previous works lack realism, usefulness, and responsiveness of the generated simulations. To bridge this gap, we propose a novel TRAnsformer-based Denoising Diffusion Probabilistic Engine for LOB Simulations (TRADES). TRADES generates realistic order flows conditioned on the state of the market, leveraging a transformer-based architecture that captures the temporal and spatial characteristics of high-frequency market data. There is a notable absence of quantitative metrics for evaluating generative market simulation models in the literature. To tackle this problem, we adapt the predictive score, a metric measured as an MAE, by training a stock price predictive model on synthetic data and testing it on real data. We compare TRADES with previous works on two stocks, reporting an x3.27 and x3.47 improvement over SoTA according to the predictive score, demonstrating that we generate useful synthetic market data for financial downstream tasks. We assess TRADES's market simulation realism and responsiveness, showing that it effectively learns the conditional data distribution and successfully reacts to an experimental agent, giving sprout to possible calibrations and evaluations of trading strategies and market impact experiments. We developed DeepMarket, the first open-source Python framework for market simulation with deep learning. Our repository includes a synthetic LOB dataset composed of TRADES's generates simulations. We release the code at github.com/LeonardoBerti00/DeepMarket.

In this work, we consider the problem of deriving and incorporating accurate dynamic models for model predictive control (MPC) with an application to quadrotor control. MPC relies on precise dynamic models to achieve the desired closed-loop performance. However, the presence of uncertainties in complex systems and the environments they operate in poses a challenge in obtaining sufficiently accurate representations of the system dynamics. In this work, we make use of a deep learning tool, knowledge-based neural ordinary differential equations (KNODE), to augment a model obtained from first principles. The resulting hybrid model encompasses both a nominal first-principle model and a neural network learnt from simulated or real-world experimental data. Using a quadrotor, we benchmark our hybrid model against a state-of-the-art Gaussian Process (GP) model and show that the hybrid model provides more accurate predictions of the quadrotor dynamics and is able to generalize beyond the training data. To improve closed-loop performance, the hybrid model is integrated into a novel MPC framework, known as KNODE-MPC. Results show that the integrated framework achieves 60.2% improvement in simulations and more than 21% in physical experiments, in terms of trajectory tracking performance.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Recent advances in neural surrogate modeling offer the potential for transformative innovations in applications such as automotive aerodynamics. Yet, industrial-scale problems often involve volumetric meshes with cell counts reaching the 100 millions, presenting major scalability challenges. Complex geometries further complicate modeling through intricate surface-volume interactions, while quantities such as vorticity are highly nonlinear and must satisfy strict divergence-free constraints. To address these requirements, we introduce AB-UPT as a novel modeling scheme for building neural surrogates for CFD simulations. AB-UPT is designed to: (i) decouple geometry encoding and prediction tasks via multi-branch operators; (ii) enable scalability to high-resolution outputs via neural simulation in a low-dimensional latent space, coupled with anchored neural field decoders to predict high-fidelity outputs; (iii) enforce physics consistency by a novel divergence-free formulation. We show that AB-UPT yields state-of-the-art predictive accuracy of surface and volume fields on automotive CFD simulations ranging from 33 thousand up to 150 million mesh cells. Furthermore, our anchored neural field architecture enables the enforcement of hard physical constraints on the physics predictions without degradation in performance, exemplified by modeling divergence-free vorticity fields. Notably, the proposed models can be trained on a single GPU in less than a day and predict industry-standard surface and volume fields within seconds. Additionally, we show that the flexible design of our method enables neural simulation from a CAD geometry alone, omitting the need for costly CFD meshing procedures.

Partial Differential Equations are foundational in modeling science and natural systems such as fluid dynamics and weather forecasting. The Latent Evolution of PDEs method is designed to address the computational intensity of classical and deep learning-based PDE solvers by proposing a scalable and efficient alternative. To enhance the efficiency and accuracy of LE-PDE, we incorporate the Mamba model, an advanced machine learning model known for its predictive efficiency and robustness in handling complex dynamic systems with a progressive learning strategy. The LE-PDE was tested on several benchmark problems. The method demonstrated a marked reduction in computational time compared to traditional solvers and standalone deep learning models while maintaining high accuracy in predicting system behavior over time. Our method doubles the inference speed compared to the LE-PDE while retaining the same level of parameter efficiency, making it well-suited for scenarios requiring long-term predictions.

Adapting to concept drift is a challenging task in machine learning, which is usually tackled using incremental learning techniques that periodically re-fit a learning model leveraging newly available data. A primary limitation of these techniques is their reliance on substantial amounts of data for retraining. The necessity of acquiring fresh data introduces temporal delays prior to retraining, potentially rendering the models inaccurate if a sudden concept drift occurs in-between two consecutive retrainings. In communication networks, such issue emerges when performing traffic forecasting following a~failure event: post-failure re-routing may induce a drastic shift in distribution and pattern of traffic data, thus requiring a timely model adaptation. In this work, we address this challenge for the problem of traffic forecasting and propose an approach that exploits adaptive learning algorithms, namely, liquid neural networks, which are capable of self-adaptation to abrupt changes in data patterns without requiring any retraining. Through extensive simulations of failure scenarios, we compare the predictive performance of our proposed approach to that of a reference method based on incremental learning. Experimental results show that our proposed approach outperforms incremental learning-based methods in situations where the shifts in traffic patterns are drastic.

In this paper we construct an inferential procedure for Granger causality in high-dimensional non-stationary vector autoregressive (VAR) models. Our method does not require knowledge of the order of integration of the time series under consideration. We augment the VAR with at least as many lags as the suspected maximum order of integration, an approach which has been proven to be robust against the presence of unit roots in low dimensions. We prove that we can restrict the augmentation to only the variables of interest for the testing, thereby making the approach suitable for high dimensions. We combine this lag augmentation with a post-double-selection procedure in which a set of initial penalized regressions is performed to select the relevant variables for both the Granger causing and caused variables. We then establish uniform asymptotic normality of a second-stage regression involving only the selected variables. Finite sample simulations show good performance, an application to investigate the (predictive) causes and effects of economic uncertainty illustrates the need to allow for unknown orders of integration.

Data driven robotics relies upon accurate real-world representations to learn useful policies. Despite our best-efforts, zero-shot sim-to-real transfer is still an unsolved problem, and we often need to allow our agents to explore online to learn useful policies for a given task. For many applications of field robotics online exploration is prohibitively expensive and dangerous, this is especially true in fixed-wing aerial robotics. To address these challenges we offer an intermediary solution for learning in field robotics. We investigate the use of dissimilar platform vehicle for learning and offer a procedure to mimic the behavior of one vehicle with another. We specifically consider the problem of training fixed-wing aircraft, an expensive and dangerous vehicle type, using a multi-rotor host platform. Using a Model Predictive Control approach, we design a controller capable of mimicking another vehicles behavior in both simulation and the real-world.

Randomized controlled trials (RCTs) are considered the gold standard for estimating the average treatment effect (ATE) of interventions. One use of RCTs is to study the causes of global poverty -- a subject explicitly cited in the 2019 Nobel Memorial Prize awarded to Duflo, Banerjee, and Kremer "for their experimental approach to alleviating global poverty." Because the ATE is a population summary, anti-poverty experiments often seek to unpack the effect variation around the ATE by conditioning (CATE) on tabular variables such as age and ethnicity that were measured during the RCT data collection. Although such variables are key to unpacking CATE, using only such variables may fail to capture historical, geographical, or neighborhood-specific contributors to effect variation, as tabular RCT data are often only observed near the time of the experiment. In global poverty research, when the location of the experiment units is approximately known, satellite imagery can provide a window into such factors important for understanding heterogeneity. However, there is no method that specifically enables applied researchers to analyze CATE from images. In this paper, using a deep probabilistic modeling framework, we develop such a method that estimates latent clusters of images by identifying images with similar treatment effects distributions. Our interpretable image CATE model also includes a sensitivity factor that quantifies the importance of image segments contributing to the effect cluster prediction. We compare the proposed methods against alternatives in simulation; also, we show how the model works in an actual RCT, estimating the effects of an anti-poverty intervention in northern Uganda and obtaining a posterior predictive distribution over effects for the rest of the country where no experimental data was collected. We make all models available in open-source software.

General full-wave electromagnetic solvers, such as those utilizing the finite-difference time-domain (FDTD) method, are computationally demanding for simulating practical GPR problems. We explore the performance of a near-real-time, forward modeling approach for GPR that is based on a machine learning (ML) architecture. To ease the process, we have developed a framework that is capable of generating these ML-based forward solvers automatically. The framework uses an innovative training method that combines a predictive dimensionality reduction technique and a large data set of modeled GPR responses from our FDTD simulation software, gprMax. The forward solver is parameterized for a specific GPR application, but the framework can be extended in a straightforward manner to different electromagnetic problems.

Diffusion models are advancing autonomous driving by enabling realistic data synthesis, predictive end-to-end planning, and closed-loop simulation, with a primary focus on temporally consistent generation. However, the generation of large-scale 3D scenes that require spatial coherence remains underexplored. In this paper, we propose X-Scene, a novel framework for large-scale driving scene generation that achieves both geometric intricacy and appearance fidelity, while offering flexible controllability. Specifically, X-Scene supports multi-granular control, including low-level conditions such as user-provided or text-driven layout for detailed scene composition and high-level semantic guidance such as user-intent and LLM-enriched text prompts for efficient customization. To enhance geometrical and visual fidelity, we introduce a unified pipeline that sequentially generates 3D semantic occupancy and the corresponding multiview images, while ensuring alignment between modalities. Additionally, we extend the generated local region into a large-scale scene through consistency-aware scene outpainting, which extrapolates new occupancy and images conditioned on the previously generated area, enhancing spatial continuity and preserving visual coherence. The resulting scenes are lifted into high-quality 3DGS representations, supporting diverse applications such as scene exploration. Comprehensive experiments demonstrate that X-Scene significantly advances controllability and fidelity for large-scale driving scene generation, empowering data generation and simulation for autonomous driving.

Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schr\"odinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy -- typically defined as errors below 1 kcal/mol. In this work, we present Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.

In this paper, we approach the problem of uncertainty quantification in deep learning through a predictive framework, which captures uncertainty in model parameters by specifying our assumptions about the predictive distribution of unseen future data. Under this view, we show that deep ensembling (Lakshminarayanan et al., 2017) is a fundamentally mis-specified model class, since it assumes that future data are supported on existing observations only -- a situation rarely encountered in practice. To address this limitation, we propose MixupMP, a method that constructs a more realistic predictive distribution using popular data augmentation techniques. MixupMP operates as a drop-in replacement for deep ensembles, where each ensemble member is trained on a random simulation from this predictive distribution. Grounded in the recently-proposed framework of Martingale posteriors (Fong et al., 2023), MixupMP returns samples from an implicitly defined Bayesian posterior. Our empirical analysis showcases that MixupMP achieves superior predictive performance and uncertainty quantification on various image classification datasets, when compared with existing Bayesian and non-Bayesian approaches.

Finding ways to accelerate text input for individuals with profound motor impairments has been a long-standing area of research. Closing the speed gap for augmentative and alternative communication (AAC) devices such as eye-tracking keyboards is important for improving the quality of life for such individuals. Recent advances in neural networks of natural language pose new opportunities for re-thinking strategies and user interfaces for enhanced text-entry for AAC users. In this paper, we present SpeakFaster, consisting of large language models (LLMs) and a co-designed user interface for text entry in a highly-abbreviated form, allowing saving 57% more motor actions than traditional predictive keyboards in offline simulation. A pilot study with 19 non-AAC participants typing on a mobile device by hand demonstrated gains in motor savings in line with the offline simulation, while introducing relatively small effects on overall typing speed. Lab and field testing on two eye-gaze typing users with amyotrophic lateral sclerosis (ALS) demonstrated text-entry rates 29-60% faster than traditional baselines, due to significant saving of expensive keystrokes achieved through phrase and word predictions from context-aware LLMs. These findings provide a strong foundation for further exploration of substantially-accelerated text communication for motor-impaired users and demonstrate a direction for applying LLMs to text-based user interfaces.

Machine learning models are known to be susceptible to adversarial perturbation. One famous attack is the adversarial patch, a sticker with a particularly crafted pattern that makes the model incorrectly predict the object it is placed on. This attack presents a critical threat to cyber-physical systems that rely on cameras such as autonomous cars. Despite the significance of the problem, conducting research in this setting has been difficult; evaluating attacks and defenses in the real world is exceptionally costly while synthetic data are unrealistic. In this work, we propose the REAP (REalistic Adversarial Patch) benchmark, a digital benchmark that allows the user to evaluate patch attacks on real images, and under real-world conditions. Built on top of the Mapillary Vistas dataset, our benchmark contains over 14,000 traffic signs. Each sign is augmented with a pair of geometric and lighting transformations, which can be used to apply a digitally generated patch realistically onto the sign. Using our benchmark, we perform the first large-scale assessments of adversarial patch attacks under realistic conditions. Our experiments suggest that adversarial patch attacks may present a smaller threat than previously believed and that the success rate of an attack on simpler digital simulations is not predictive of its actual effectiveness in practice. We release our benchmark publicly at https://github.com/wagner-group/reap-benchmark.

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.

A World Model is a generative model used to simulate an environment. World Models have proven capable of learning spatial and temporal representations of Reinforcement Learning environments. In some cases, a World Model offers an agent the opportunity to learn entirely inside of its own dream environment. In this work we explore improving the generalization capabilities from dream environments to real environments (Dream2Real). We present a general approach to improve a controller's ability to transfer from a neural network dream environment to reality at little additional cost. These improvements are gained by drawing on inspiration from Domain Randomization, where the basic idea is to randomize as much of a simulator as possible without fundamentally changing the task at hand. Generally, Domain Randomization assumes access to a pre-built simulator with configurable parameters but oftentimes this is not available. By training the World Model using dropout, the dream environment is capable of creating a nearly infinite number of different dream environments. Previous use cases of dropout either do not use dropout at inference time or averages the predictions generated by multiple sampled masks (Monte-Carlo Dropout). Dropout's Dream Land leverages each unique mask to create a diverse set of dream environments. Our experimental results show that Dropout's Dream Land is an effective technique to bridge the reality gap between dream environments and reality. Furthermore, we additionally perform an extensive set of ablation studies.

Predictive Coding (PC) is a theoretical framework in cognitive science suggesting that the human brain processes cognition through spatiotemporal prediction of the visual world. Existing studies have developed spatiotemporal prediction neural networks based on the PC theory, emulating its two core mechanisms: Correcting predictions from residuals and hierarchical learning. However, these models do not show the enhancement of prediction skills on real-world forecasting tasks and ignore the Precision Weighting mechanism of PC theory. The precision weighting mechanism posits that the brain allocates more attention to signals with lower precision, contributing to the cognitive ability of human brains. This work introduces the Cognitive Diffusion Probabilistic Models (CogDPM), which demonstrate the connection between diffusion probabilistic models and PC theory. CogDPM features a precision estimation method based on the hierarchical sampling capabilities of diffusion models and weight the guidance with precision weights estimated by the inherent property of diffusion models. We experimentally show that the precision weights effectively estimate the data predictability. We apply CogDPM to real-world prediction tasks using the United Kindom precipitation and ERA surface wind datasets. Our results demonstrate that CogDPM outperforms both existing domain-specific operational models and general deep prediction models by providing more proficient forecasting.

Conformal prediction is a framework for predictive inference with a distribution-free, finite-sample guarantee. However, it tends to provide uninformative prediction sets when calibration data are scarce. This paper introduces Synthetic-powered predictive inference (SPI), a novel framework that incorporates synthetic data -- e.g., from a generative model -- to improve sample efficiency. At the core of our method is a score transporter: an empirical quantile mapping that aligns nonconformity scores from trusted, real data with those from synthetic data. By carefully integrating the score transporter into the calibration process, SPI provably achieves finite-sample coverage guarantees without making any assumptions about the real and synthetic data distributions. When the score distributions are well aligned, SPI yields substantially tighter and more informative prediction sets than standard conformal prediction. Experiments on image classification -- augmenting data with synthetic diffusion-model generated images -- and on tabular regression demonstrate notable improvements in predictive efficiency in data-scarce settings.

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.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

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.

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.

Generative models trained on internet data have revolutionized how text, image, and video content can be created. Perhaps the next milestone for generative models is to simulate realistic experience in response to actions taken by humans, robots, and other interactive agents. Applications of a real-world simulator range from controllable content creation in games and movies, to training embodied agents purely in simulation that can be directly deployed in the real world. We explore the possibility of learning a universal simulator (UniSim) of real-world interaction through generative modeling. We first make the important observation that natural datasets available for learning a real-world simulator are often rich along different axes (e.g., abundant objects in image data, densely sampled actions in robotics data, and diverse movements in navigation data). With careful orchestration of diverse datasets, each providing a different aspect of the overall experience, UniSim can emulate how humans and agents interact with the world by simulating the visual outcome of both high-level instructions such as "open the drawer" and low-level controls such as "move by x, y" from otherwise static scenes and objects. There are numerous use cases for such a real-world simulator. As an example, we use UniSim to train both high-level vision-language planners and low-level reinforcement learning policies, each of which exhibit zero-shot real-world transfer after training purely in a learned real-world simulator. We also show that other types of intelligence such as video captioning models can benefit from training with simulated experience in UniSim, opening up even wider applications. Video demos can be found at https://universal-simulator.github.io.

Model Predictive Control (MPC) has been demonstrated to be effective in continuous control tasks. When a world model and a value function are available, planning a sequence of actions ahead of time leads to a better policy. Existing methods typically obtain the value function and the corresponding policy in a model-free manner. However, we find that such an approach struggles with complex tasks, resulting in poor policy learning and inaccurate value estimation. To address this problem, we leverage the strengths of MPC itself. In this work, we introduce Bootstrapped Model Predictive Control (BMPC), a novel algorithm that performs policy learning in a bootstrapped manner. BMPC learns a network policy by imitating an MPC expert, and in turn, uses this policy to guide the MPC process. Combined with model-based TD-learning, our policy learning yields better value estimation and further boosts the efficiency of MPC. We also introduce a lazy reanalyze mechanism, which enables computationally efficient imitation learning. Our method achieves superior performance over prior works on diverse continuous control tasks. In particular, on challenging high-dimensional locomotion tasks, BMPC significantly improves data efficiency while also enhancing asymptotic performance and training stability, with comparable training time and smaller network sizes. Code is available at https://github.com/wertyuilife2/bmpc.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

Large language models (LLMs) are revolutionizing education, with LLM-based agents playing a key role in simulating student behavior. A major challenge in student simulation is modeling the diverse learning patterns of students at various cognitive levels. However, current LLMs, typically trained as ``helpful assistants'', target at generating perfect responses. As a result, they struggle to simulate students with diverse cognitive abilities, as they often produce overly advanced answers, missing the natural imperfections that characterize student learning and resulting in unrealistic simulations. To address this issue, we propose a training-free framework for student simulation. We begin by constructing a cognitive prototype for each student using a knowledge graph, which captures their understanding of concepts from past learning records. This prototype is then mapped to new tasks to predict student performance. Next, we simulate student solutions based on these predictions and iteratively refine them using a beam search method to better replicate realistic mistakes. To validate our approach, we construct the Student\_100 dataset, consisting of 100 students working on Python programming and 5,000 learning records. Experimental results show that our method consistently outperforms baseline models, achieving 100% improvement in simulation accuracy.

Models that can simulate how environments change in response to actions can be used by agents to plan and act efficiently. We improve on previous environment simulators from high-dimensional pixel observations by introducing recurrent neural networks that are able to make temporally and spatially coherent predictions for hundreds of time-steps into the future. We present an in-depth analysis of the factors affecting performance, providing the most extensive attempt to advance the understanding of the properties of these models. We address the issue of computationally inefficiency with a model that does not need to generate a high-dimensional image at each time-step. We show that our approach can be used to improve exploration and is adaptable to many diverse environments, namely 10 Atari games, a 3D car racing environment, and complex 3D mazes.

We study the learning dynamics of self-predictive learning for reinforcement learning, a family of algorithms that learn representations by minimizing the prediction error of their own future latent representations. Despite its recent empirical success, such algorithms have an apparent defect: trivial representations (such as constants) minimize the prediction error, yet it is obviously undesirable to converge to such solutions. Our central insight is that careful designs of the optimization dynamics are critical to learning meaningful representations. We identify that a faster paced optimization of the predictor and semi-gradient updates on the representation, are crucial to preventing the representation collapse. Then in an idealized setup, we show self-predictive learning dynamics carries out spectral decomposition on the state transition matrix, effectively capturing information of the transition dynamics. Building on the theoretical insights, we propose bidirectional self-predictive learning, a novel self-predictive algorithm that learns two representations simultaneously. We examine the robustness of our theoretical insights with a number of small-scale experiments and showcase the promise of the novel representation learning algorithm with large-scale experiments.

This paper introduces a public dataset of 1.4 million procedurally-generated bicycle designs represented parametrically, as JSON files, and as rasterized images. The dataset is created through the use of a rendering engine which harnesses the BikeCAD software to generate vector graphics from parametric designs. This rendering engine is discussed in the paper and also released publicly alongside the dataset. Though this dataset has numerous applications, a principal motivation is the need to train cross-modal predictive models between parametric and image-based design representations. For example, we demonstrate that a predictive model can be trained to accurately estimate Contrastive Language-Image Pretraining (CLIP) embeddings from a parametric representation directly. This allows similarity relations to be established between parametric bicycle designs and text strings or reference images. Trained predictive models are also made public. The dataset joins the BIKED dataset family which includes thousands of mixed-representation human-designed bicycle models and several datasets quantifying design performance. The code and dataset can be found at: https://github.com/Lyleregenwetter/BIKED_multimodal/tree/main

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.

Predictive coding networks are neuroscience-inspired models with roots in both Bayesian statistics and neuroscience. Training such models, however, is quite inefficient and unstable. In this work, we show how by simply changing the temporal scheduling of the update rule for the synaptic weights leads to an algorithm that is much more efficient and stable than the original one, and has theoretical guarantees in terms of convergence. The proposed algorithm, that we call incremental predictive coding (iPC) is also more biologically plausible than the original one, as it it fully automatic. In an extensive set of experiments, we show that iPC constantly performs better than the original formulation on a large number of benchmarks for image classification, as well as for the training of both conditional and masked language models, in terms of test accuracy, efficiency, and convergence with respect to a large set of hyperparameters.

Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support embodied, adaptable, and energy-efficient autonomous agents. A central theory in this domain is predictive coding, which posits that learning and behaviour are driven by hierarchical probabilistic inferences about the causes of sensory inputs. Biological realism constrains these networks to rely on simple local computations in the form of precision-weighted predictions and prediction errors. This can make this framework highly efficient, but its implementation comes with unique challenges on the software development side. Embedding such models in standard neural network libraries often becomes limiting, as these libraries' compilation and differentiation backends can force a conceptual separation between optimization algorithms and the systems being optimized. This critically departs from other biological principles such as self-monitoring, self-organisation, cellular growth and functional plasticity. In this paper, we introduce pyhgf: a Python package backed by JAX and Rust for creating, manipulating and sampling dynamic networks for predictive coding. We improve over other frameworks by enclosing the network components as transparent, modular and malleable variables in the message-passing steps. The resulting graphs can implement arbitrary computational complexities as beliefs propagation. But the transparency of core variables can also translate into inference processes that leverage self-organisation principles, and express structure learning, meta-learning or causal discovery as the consequence of network structural adaptation to surprising inputs. The code, tutorials and documentation are hosted at: https://github.com/ilabcode/pyhgf.

Long-term user engagement (LTE) optimization in sequential recommender systems (SRS) is shown to be suited by reinforcement learning (RL) which finds a policy to maximize long-term rewards. Meanwhile, RL has its shortcomings, particularly requiring a large number of online samples for exploration, which is risky in real-world applications. One of the appealing ways to avoid the risk is to build a simulator and learn the optimal recommendation policy in the simulator. In LTE optimization, the simulator is to simulate multiple users' daily feedback for given recommendations. However, building a user simulator with no reality-gap, i.e., can predict user's feedback exactly, is unrealistic because the users' reaction patterns are complex and historical logs for each user are limited, which might mislead the simulator-based recommendation policy. In this paper, we present a practical simulator-based recommender policy training approach, Simulation-to-Recommendation (Sim2Rec) to handle the reality-gap problem for LTE optimization. Specifically, Sim2Rec introduces a simulator set to generate various possibilities of user behavior patterns, then trains an environment-parameter extractor to recognize users' behavior patterns in the simulators. Finally, a context-aware policy is trained to make the optimal decisions on all of the variants of the users based on the inferred environment-parameters. The policy is transferable to unseen environments (e.g., the real world) directly as it has learned to recognize all various user behavior patterns and to make the correct decisions based on the inferred environment-parameters. Experiments are conducted in synthetic environments and a real-world large-scale ride-hailing platform, DidiChuxing. The results show that Sim2Rec achieves significant performance improvement, and produces robust recommendations in unseen environments.

Simulating realistic behaviors of traffic agents is pivotal for efficiently validating the safety of autonomous driving systems. Existing data-driven simulators primarily use an encoder-decoder architecture to encode the historical trajectories before decoding the future. However, the heterogeneity between encoders and decoders complicates the models, and the manual separation of historical and future trajectories leads to low data utilization. Given these limitations, we propose BehaviorGPT, a homogeneous and fully autoregressive Transformer designed to simulate the sequential behavior of multiple agents. Crucially, our approach discards the traditional separation between "history" and "future" by modeling each time step as the "current" one for motion generation, leading to a simpler, more parameter- and data-efficient agent simulator. We further introduce the Next-Patch Prediction Paradigm (NP3) to mitigate the negative effects of autoregressive modeling, in which models are trained to reason at the patch level of trajectories and capture long-range spatial-temporal interactions. Despite having merely 3M model parameters, BehaviorGPT won first place in the 2024 Waymo Open Sim Agents Challenge with a realism score of 0.7473 and a minADE score of 1.4147, demonstrating its exceptional performance in traffic agent simulation.

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's "paradigm shift" potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

Constructing prediction sets with coverage guarantees for unobserved outcomes is a core problem in modern statistics. Methods for predictive inference have been developed for a wide range of settings, but usually only consider test data points one at a time. Here we study the problem of distribution-free predictive inference for a batch of multiple test points, aiming to construct prediction sets for functions -- such as the mean or median -- of any number of unobserved test datapoints. This setting includes constructing simultaneous prediction sets with a high probability of coverage, and selecting datapoints satisfying a specified condition while controlling the number of false claims. For the general task of predictive inference on a function of a batch of test points, we introduce a methodology called batch predictive inference (batch PI), and provide a distribution-free coverage guarantee under exchangeability of the calibration and test data. Batch PI requires the quantiles of a rank ordering function defined on certain subsets of ranks. While computing these quantiles is NP-hard in general, we show that it can be done efficiently in many cases of interest, most notably for batch score functions with a compositional structure -- which includes examples of interest such as the mean -- via a dynamic programming algorithm that we develop. Batch PI has advantages over naive approaches (such as partitioning the calibration data or directly extending conformal prediction) in many settings, as it can deliver informative prediction sets even using small calibration sample sizes. We illustrate that our procedures provide informative inference across the use cases mentioned above, through experiments on both simulated data and a drug-target interaction dataset.

Recent advances have witnessed the effectiveness of reinforcement learning (RL) finetuning in enhancing the reasoning capabilities of large language models (LLMs). The optimization process often requires numerous iterations to achieve satisfactory performance, resulting in high computational costs due to the need for frequent prompt evaluations under intensive LLM interactions and repeated policy updates. Appropriate online prompt selection methods reduce iteration steps by prioritizing informative prompts during training, while the pipeline's reliance on exhaustive prompt evaluation and subset selection for optimization still incurs substantial computational overhead due to frequent LLM inference calls. Distinguished from these direct evaluate-then-select schemes, this work investigates iterative approximate evaluation for arbitrary prompts and introduces Model Predictive Prompt Selection (MoPPS), a Bayesian risk-predictive framework that online estimates prompt difficulty without requiring costly LLM interactions. Technically, MoPPS models each prompt's success rate as a latent variable, performs streaming Bayesian inference, and employs posterior sampling in a constructed multi-armed bandit machine, enabling sample efficient and adaptive prompt selection. Extensive experiments across mathematics, planning, and vision-based geometry tasks show that MoPPS reliably predicts prompt difficulty and accelerates training with significantly reduced LLM rollouts.

Learning predictive models from observations using deep neural networks (DNNs) is a promising new approach to many real-world planning and control problems. However, common DNNs are too unstructured for effective planning, and current control methods typically rely on extensive sampling or local gradient descent. In this paper, we propose a new framework for integrated model learning and predictive control that is amenable to efficient optimization algorithms. Specifically, we start with a ReLU neural model of the system dynamics and, with minimal losses in prediction accuracy, we gradually sparsify it by removing redundant neurons. This discrete sparsification process is approximated as a continuous problem, enabling an end-to-end optimization of both the model architecture and the weight parameters. The sparsified model is subsequently used by a mixed-integer predictive controller, which represents the neuron activations as binary variables and employs efficient branch-and-bound algorithms. Our framework is applicable to a wide variety of DNNs, from simple multilayer perceptrons to complex graph neural dynamics. It can efficiently handle tasks involving complicated contact dynamics, such as object pushing, compositional object sorting, and manipulation of deformable objects. Numerical and hardware experiments show that, despite the aggressive sparsification, our framework can deliver better closed-loop performance than existing state-of-the-art methods.

Modeling human behavior in urban environments is fundamental for social science, behavioral studies, and urban planning. Prior work often rely on rigid, hand-crafted rules, limiting their ability to simulate nuanced intentions, plans, and adaptive behaviors. Addressing these challenges, we envision an urban simulator (CitySim), capitalizing on breakthroughs in human-level intelligence exhibited by large language models. In CitySim, agents generate realistic daily schedules using a recursive value-driven approach that balances mandatory activities, personal habits, and situational factors. To enable long-term, lifelike simulations, we endow agents with beliefs, long-term goals, and spatial memory for navigation. CitySim exhibits closer alignment with real humans than prior work, both at micro and macro levels. Additionally, we conduct insightful experiments by modeling tens of thousands of agents and evaluating their collective behaviors under various real-world scenarios, including estimating crowd density, predicting place popularity, and assessing well-being. Our results highlight CitySim as a scalable, flexible testbed for understanding and forecasting urban phenomena.

This study examines the integration of Contrastive Predictive Coding (CPC) with Spiking Neural Networks (SNN). While CPC learns the predictive structure of data to generate meaningful representations, SNN mimics the computational processes of biological neural systems over time. In this study, the goal is to develop a predictive coding model with greater biological plausibility by processing inputs and outputs in a spike-based system. The proposed model was tested on the MNIST dataset and achieved a high classification rate in distinguishing positive sequential samples from non-sequential negative samples. The study demonstrates that CPC can be effectively combined with SNN, showing that an SNN trained for classification tasks can also function as an encoding mechanism. Project codes and detailed results can be accessed on our GitHub page: https://github.com/vnd-ogrenme/ongorusel-kodlama/tree/main/CPC_SNN

Prediction is an appealing objective for self-supervised learning of behavioral skills, particularly for autonomous robots. However, effectively utilizing predictive models for control, especially with raw image inputs, poses a number of major challenges. How should the predictions be used? What happens when they are inaccurate? In this paper, we tackle these questions by proposing a method for learning robotic skills from raw image observations, using only autonomously collected experience. We show that even an imperfect model can complete complex tasks if it can continuously retry, but this requires the model to not lose track of the objective (e.g., the object of interest). To enable a robot to continuously retry a task, we devise a self-supervised algorithm for learning image registration, which can keep track of objects of interest for the duration of the trial. We demonstrate that this idea can be combined with a video-prediction based controller to enable complex behaviors to be learned from scratch using only raw visual inputs, including grasping, repositioning objects, and non-prehensile manipulation. Our real-world experiments demonstrate that a model trained with 160 robot hours of autonomously collected, unlabeled data is able to successfully perform complex manipulation tasks with a wide range of objects not seen during training.

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.

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.

Simulators offer the possibility of safe, low-cost development of self-driving systems. However, current driving simulators exhibit na\"ive behavior models for background traffic. Hand-tuned scenarios are typically added during simulation to induce safety-critical situations. An alternative approach is to adversarially perturb the background traffic trajectories. In this paper, we study this approach to safety-critical driving scenario generation using the CARLA simulator. We use a kinematic bicycle model as a proxy to the simulator's true dynamics and observe that gradients through this proxy model are sufficient for optimizing the background traffic trajectories. Based on this finding, we propose KING, which generates safety-critical driving scenarios with a 20% higher success rate than black-box optimization. By solving the scenarios generated by KING using a privileged rule-based expert algorithm, we obtain training data for an imitation learning policy. After fine-tuning on this new data, we show that the policy becomes better at avoiding collisions. Importantly, our generated data leads to reduced collisions on both held-out scenarios generated via KING as well as traditional hand-crafted scenarios, demonstrating improved robustness.

In many industries, predicting metric outcomes of large systems is a fundamental problem, driven largely by traditional tabular regression. However, such methods struggle on complex systems data in the wild such as configuration files or system logs, where feature engineering is often infeasible. We propose text-to-text regression as a general, scalable alternative. For predicting resource efficiency on Borg, Google's massive compute cluster scheduling system, a 60M parameter encoder-decoder, trained from random initialization, achieves up to a near perfect 0.99 (0.9 average) rank correlation across the entire fleet, and 100x lower MSE than tabular approaches. The model also easily adapts to new tasks in only 500 few-shot examples and captures the densities of complex outcome distributions. Ablation studies highlight the importance of using encoders, increasing sequence length, and the model's inherent uncertainty quantification. These findings pave the way for universal simulators of real-world outcomes.

Motion behaviour is driven by several factors -- goals, presence and actions of neighbouring agents, social relations, physical and social norms, the environment with its variable characteristics, and further. Most factors are not directly observable and must be modelled from context. Trajectory prediction, is thus a hard problem, and has seen increasing attention from researchers in the recent years. Prediction of motion, in application, must be realistic, diverse and controllable. In spite of increasing focus on multimodal trajectory generation, most methods still lack means for explicitly controlling different modes of the data generation. Further, most endeavours invest heavily in designing special mechanisms to learn the interactions in latent space. We present Conditional Speed GAN (CSG), that allows controlled generation of diverse and socially acceptable trajectories, based on user controlled speed. During prediction, CSG forecasts future speed from latent space and conditions its generation based on it. CSG is comparable to state-of-the-art GAN methods in terms of the benchmark distance metrics, while being simple and useful for simulation and data augmentation for different contexts such as fast or slow paced environments. Additionally, we compare the effect of different aggregation mechanisms and show that a naive approach of concatenation works comparable to its attention and pooling alternatives.

Social network simulation plays a crucial role in addressing various challenges within social science. It offers extensive applications such as state prediction, phenomena explanation, and policy-making support, among others. In this work, we harness the formidable human-like capabilities exhibited by large language models (LLMs) in sensing, reasoning, and behaving, and utilize these qualities to construct the S^3 system (short for Social network Simulation System). Adhering to the widely employed agent-based simulation paradigm, we employ prompt engineering and prompt tuning techniques to ensure that the agent's behavior closely emulates that of a genuine human within the social network. Specifically, we simulate three pivotal aspects: emotion, attitude, and interaction behaviors. By endowing the agent in the system with the ability to perceive the informational environment and emulate human actions, we observe the emergence of population-level phenomena, including the propagation of information, attitudes, and emotions. We conduct an evaluation encompassing two levels of simulation, employing real-world social network data. Encouragingly, the results demonstrate promising accuracy. This work represents an initial step in the realm of social network simulation empowered by LLM-based agents. We anticipate that our endeavors will serve as a source of inspiration for the development of simulation systems within, but not limited to, social science.

Recent advancements in predictive models have demonstrated exceptional capabilities in predicting the future state of objects and scenes. However, the lack of categorization based on inherent characteristics continues to hinder the progress of predictive model development. Additionally, existing benchmarks are unable to effectively evaluate higher-capability, highly embodied predictive models from an embodied perspective. In this work, we classify the functionalities of predictive models into a hierarchy and take the first step in evaluating World Simulators by proposing a dual evaluation framework called WorldSimBench. WorldSimBench includes Explicit Perceptual Evaluation and Implicit Manipulative Evaluation, encompassing human preference assessments from the visual perspective and action-level evaluations in embodied tasks, covering three representative embodied scenarios: Open-Ended Embodied Environment, Autonomous, Driving, and Robot Manipulation. In the Explicit Perceptual Evaluation, we introduce the HF-Embodied Dataset, a video assessment dataset based on fine-grained human feedback, which we use to train a Human Preference Evaluator that aligns with human perception and explicitly assesses the visual fidelity of World Simulators. In the Implicit Manipulative Evaluation, we assess the video-action consistency of World Simulators by evaluating whether the generated situation-aware video can be accurately translated into the correct control signals in dynamic environments. Our comprehensive evaluation offers key insights that can drive further innovation in video generation models, positioning World Simulators as a pivotal advancement toward embodied artificial intelligence.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

Simulation agents are essential for designing and testing systems that interact with humans, such as autonomous vehicles (AVs). These agents serve various purposes, from benchmarking AV performance to stress-testing the system's limits, but all use cases share a key requirement: reliability. A simulation agent should behave as intended by the designer, minimizing unintended actions like collisions that can compromise the signal-to-noise ratio of analyses. As a foundation for reliable sim agents, we propose scaling self-play to thousands of scenarios on the Waymo Open Motion Dataset under semi-realistic limits on human perception and control. Training from scratch on a single GPU, our agents nearly solve the full training set within a day. They generalize effectively to unseen test scenes, achieving a 99.8% goal completion rate with less than 0.8% combined collision and off-road incidents across 10,000 held-out scenarios. Beyond in-distribution generalization, our agents show partial robustness to out-of-distribution scenes and can be fine-tuned in minutes to reach near-perfect performance in those cases. Demonstrations of agent behaviors can be found at this link. We open-source both the pre-trained agents and the complete code base. Demonstrations of agent behaviors can be found at https://sites.google.com/view/reliable-sim-agents.

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.

Simulation forms the backbone of modern self-driving development. Simulators help develop, test, and improve driving systems without putting humans, vehicles, or their environment at risk. However, simulators face a major challenge: They rely on realistic, scalable, yet interesting content. While recent advances in rendering and scene reconstruction make great strides in creating static scene assets, modeling their layout, dynamics, and behaviors remains challenging. In this work, we turn to language as a source of supervision for dynamic traffic scene generation. Our model, LCTGen, combines a large language model with a transformer-based decoder architecture that selects likely map locations from a dataset of maps, and produces an initial traffic distribution, as well as the dynamics of each vehicle. LCTGen outperforms prior work in both unconditional and conditional traffic scene generation in terms of realism and fidelity. Code and video will be available at https://ariostgx.github.io/lctgen.

Representation learning and exploration are among the key challenges for any deep reinforcement learning agent. In this work, we provide a singular value decomposition based method that can be used to obtain representations that preserve the underlying transition structure in the domain. Perhaps interestingly, we show that these representations also capture the relative frequency of state visitations, thereby providing an estimate for pseudo-counts for free. To scale this decomposition method to large-scale domains, we provide an algorithm that never requires building the transition matrix, can make use of deep networks, and also permits mini-batch training. Further, we draw inspiration from predictive state representations and extend our decomposition method to partially observable environments. With experiments on multi-task settings with partially observable domains, we show that the proposed method can not only learn useful representation on DM-Lab-30 environments (that have inputs involving language instructions, pixel images, and rewards, among others) but it can also be effective at hard exploration tasks in DM-Hard-8 environments.

Understanding how language model performance varies with scale is critical to benchmark and algorithm development. Scaling laws are one approach to building this understanding, but the requirement of training models across many different scales has limited their use. We propose an alternative, observational approach that bypasses model training and instead builds scaling laws from ~80 publically available models. Building a single scaling law from multiple model families is challenging due to large variations in their training compute efficiencies and capabilities. However, we show that these variations are consistent with a simple, generalized scaling law where language model performance is a function of a low-dimensional capability space, and model families only vary in their efficiency in converting training compute to capabilities. Using this approach, we show the surprising predictability of complex scaling phenomena: we show that several emergent phenomena follow a smooth, sigmoidal behavior and are predictable from small models; we show that the agent performance of models such as GPT-4 can be precisely predicted from simpler non-agentic benchmarks; and we show how to predict the impact of post-training interventions like Chain-of-Thought and Self-Consistency as language model capabilities continue to improve.

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.

Uncertainty is almost ubiquitous in safety-critical autonomous systems due to dynamic environments and the integration of learning-based components. Quantifying this uncertainty--particularly for time-series predictions in multi-stage optimization--is essential for safe control and verification tasks. Conformal Prediction (CP) is a distribution-free uncertainty quantification tool with rigorous finite-sample guarantees, but its performance relies on the design of the nonconformity measure, which remains challenging for time-series data. Existing methods either overfit on small datasets, or are computationally intensive on long-time-horizon problems and/or large datasets. To overcome these issues, we propose a new parameterization of the score functions and formulate an optimization program to compute the associated parameters. The optimal parameters directly lead to norm-ball regions that constitute minimal-average-radius conformal sets. We then provide a reformulation of the underlying optimization program to enable faster computation. We provide theoretical proofs on both the validity and efficiency of predictors constructed based on the proposed approach. Numerical results on various case studies demonstrate that our method outperforms state-of-the-art methods in terms of efficiency, with much lower computational requirements.

Procedural video representation learning is an active research area where the objective is to learn an agent which can anticipate and forecast the future given the present video input, typically in conjunction with textual annotations. Prior works often rely on large-scale pretraining of visual encoders and prediction models with language supervision. However, the necessity and effectiveness of extending compute intensive pretraining to learn video clip sequences with noisy text supervision have not yet been fully validated by previous works. In this work, we show that a strong off-the-shelf frozen pretrained visual encoder, along with a well designed prediction model, can achieve state-of-the-art (SoTA) performance in forecasting and procedural planning without the need for pretraining the prediction model, nor requiring additional supervision from language or ASR. Instead of learning representations from pixel space, our method utilizes the latent embedding space of publicly available vision encoders. By conditioning on frozen clip-level embeddings from observed steps to predict the actions of unseen steps, our prediction model is able to learn robust representations for forecasting through iterative denoising - leveraging the recent advances in diffusion transformers (Peebles & Xie, 2023). Empirical studies over a total of five procedural learning tasks across four datasets (NIV, CrossTask, COIN and Ego4D-v2) show that our model advances the strong baselines in long-horizon action anticipation (+2.6% in Verb ED@20, +3.1% in Noun ED@20), and significantly improves the SoTA in step forecasting (+5.0%), task classification (+3.8%), and procedure planning tasks (up to +2.28% in success rate, +3.39% in mAcc, and +0.90% in mIoU).

Planning safe robot motions in the presence of humans requires reliable forecasts of future human motion. However, simply predicting the most likely motion from prior interactions does not guarantee safety. Such forecasts fail to model the long tail of possible events, which are rarely observed in limited datasets. On the other hand, planning for worst-case motions leads to overtly conservative behavior and a "frozen robot". Instead, we aim to learn forecasts that predict counterfactuals that humans guard against. We propose a novel game-theoretic framework for joint planning and forecasting with the payoff being the performance of the planner against the demonstrator, and present practical algorithms to train models in an end-to-end fashion. We demonstrate that our proposed algorithm results in safer plans in a crowd navigation simulator and real-world datasets of pedestrian motion. We release our code at https://github.com/portal-cornell/Game-Theoretic-Forecasting-Planning.

Current Reinforcement Learning (RL) is often limited by the large amount of data needed to learn a successful policy. Offline RL aims to solve this issue by using transitions collected by a different behavior policy. We address a novel Offline RL problem setting in which, while collecting the dataset, the transition and reward functions gradually change between episodes but stay constant within each episode. We propose a method based on Contrastive Predictive Coding that identifies this non-stationarity in the offline dataset, accounts for it when training a policy, and predicts it during evaluation. We analyze our proposed method and show that it performs well in simple continuous control tasks and challenging, high-dimensional locomotion tasks. We show that our method often achieves the oracle performance and performs better than baselines.

The largest experiments in machine learning now require resources far beyond the budget of all but a few institutions. Fortunately, it has recently been shown that the results of these huge experiments can often be extrapolated from the results of a sequence of far smaller, cheaper experiments. In this work, we show that not only can the extrapolation be done based on the size of the model, but on the size of the problem as well. By conducting a sequence of experiments using AlphaZero and Hex, we show that the performance achievable with a fixed amount of compute degrades predictably as the game gets larger and harder. Along with our main result, we further show that the test-time and train-time compute available to an agent can be traded off while maintaining performance.

We introduce a new family of video prediction models designed to support downstream control tasks. We call these models Video Occupancy models (VOCs). VOCs operate in a compact latent space, thus avoiding the need to make predictions about individual pixels. Unlike prior latent-space world models, VOCs directly predict the discounted distribution of future states in a single step, thus avoiding the need for multistep roll-outs. We show that both properties are beneficial when building predictive models of video for use in downstream control. Code is available at https://github.com/manantomar/video-occupancy-models{github.com/manantomar/video-occupancy-models}.

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.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Predictive process monitoring is a process mining task aimed at forecasting information about a running process trace, such as the most correct next activity to be executed. In medical domains, predictive process monitoring can provide valuable decision support in atypical and nontrivial situations. Decision support and quality assessment in medicine cannot ignore domain knowledge, in order to be grounded on all the available information (which is not limited to data) and to be really acceptable by end users. In this paper, we propose a predictive process monitoring approach relying on the use of a {\em transformer}, a deep learning architecture based on the attention mechanism. A major contribution of our work lies in the incorporation of ontological domain-specific knowledge, carried out through a graph positional encoding technique. The paper presents and discusses the encouraging experimental result we are collecting in the domain of stroke management.

Large Language Models have demonstrated remarkable abilities in reasoning and planning by breaking down complex problems into sequential steps. Despite their success in various domains like mathematical problem-solving and coding, LLMs face challenges in ensuring reliable and optimal planning due to their inherent myopic nature of autoregressive decoding. This paper revisits LLM reasoning from an optimal-control perspective, proposing a novel method, Predictive-Decoding, that leverages Model Predictive Control to enhance planning accuracy. By re-weighting LLM distributions based on foresight trajectories, Predictive-Decoding aims to mitigate early errors and promote non-myopic planning. Our experiments show significant improvements in a wide range of tasks for math, coding, and agents. Furthermore, Predictive-Decoding demonstrates computational efficiency, outperforming search baselines with reduced computational resources. This study provides insights into optimizing LLM planning capabilities.

Simulation plays a crucial role in the development of autonomous vehicles (AVs) due to the potential risks associated with real-world testing. Although significant progress has been made in the visual aspects of simulators, generating complex behavior among agents remains a formidable challenge. It is not only imperative to ensure realism in the scenarios generated but also essential to incorporate preferences and conditions to facilitate controllable generation for AV training and evaluation. Traditional methods, mainly relying on memorizing the distribution of training datasets, often fall short in generating unseen scenarios. Inspired by the success of retrieval augmented generation in large language models, we present RealGen, a novel retrieval-based in-context learning framework for traffic scenario generation. RealGen synthesizes new scenarios by combining behaviors from multiple retrieved examples in a gradient-free way, which may originate from templates or tagged scenarios. This in-context learning framework endows versatile generative capabilities, including the ability to edit scenarios, compose various behaviors, and produce critical scenarios. Evaluations show that RealGen offers considerable flexibility and controllability, marking a new direction in the field of controllable traffic scenario generation. Check our project website for more information: https://realgen.github.io.

While deep reinforcement learning excels at solving tasks where large amounts of data can be collected through virtually unlimited interaction with the environment, learning from limited interaction remains a key challenge. We posit that an agent can learn more efficiently if we augment reward maximization with self-supervised objectives based on structure in its visual input and sequential interaction with the environment. Our method, Self-Predictive Representations(SPR), trains an agent to predict its own latent state representations multiple steps into the future. We compute target representations for future states using an encoder which is an exponential moving average of the agent's parameters and we make predictions using a learned transition model. On its own, this future prediction objective outperforms prior methods for sample-efficient deep RL from pixels. We further improve performance by adding data augmentation to the future prediction loss, which forces the agent's representations to be consistent across multiple views of an observation. Our full self-supervised objective, which combines future prediction and data augmentation, achieves a median human-normalized score of 0.415 on Atari in a setting limited to 100k steps of environment interaction, which represents a 55% relative improvement over the previous state-of-the-art. Notably, even in this limited data regime, SPR exceeds expert human scores on 7 out of 26 games. The code associated with this work is available at https://github.com/mila-iqia/spr

The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could advance Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons. We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step. Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.

Adaptive behavior often requires predicting future events. The theory of reinforcement learning prescribes what kinds of predictive representations are useful and how to compute them. This paper integrates these theoretical ideas with work on cognition and neuroscience. We pay special attention to the successor representation (SR) and its generalizations, which have been widely applied both as engineering tools and models of brain function. This convergence suggests that particular kinds of predictive representations may function as versatile building blocks of intelligence.

A key component of model-based reinforcement learning (RL) is a dynamics model that predicts the outcomes of actions. Errors in this predictive model can degrade the performance of model-based controllers, and complex Markov decision processes (MDPs) can present exceptionally difficult prediction problems. To mitigate this issue, we propose predictable MDP abstraction (PMA): instead of training a predictive model on the original MDP, we train a model on a transformed MDP with a learned action space that only permits predictable, easy-to-model actions, while covering the original state-action space as much as possible. As a result, model learning becomes easier and more accurate, which allows robust, stable model-based planning or model-based RL. This transformation is learned in an unsupervised manner, before any task is specified by the user. Downstream tasks can then be solved with model-based control in a zero-shot fashion, without additional environment interactions. We theoretically analyze PMA and empirically demonstrate that PMA leads to significant improvements over prior unsupervised model-based RL approaches in a range of benchmark environments. Our code and videos are available at https://seohong.me/projects/pma/

A significant body of recent research in the field of Learning Analytics has focused on leveraging machine learning approaches for predicting at-risk students in order to initiate timely interventions and thereby elevate retention and completion rates. The overarching feature of the majority of these research studies has been on the science of prediction only. The component of predictive analytics concerned with interpreting the internals of the models and explaining their predictions for individual cases to stakeholders has largely been neglected. Additionally, works that attempt to employ data-driven prescriptive analytics to automatically generate evidence-based remedial advice for at-risk learners are in their infancy. eXplainable AI is a field that has recently emerged providing cutting-edge tools which support transparent predictive analytics and techniques for generating tailored advice for at-risk students. This study proposes a novel framework that unifies both transparent machine learning as well as techniques for enabling prescriptive analytics, while integrating the latest advances in large language models. This work practically demonstrates the proposed framework using predictive models for identifying at-risk learners of programme non-completion. The study then further demonstrates how predictive modelling can be augmented with prescriptive analytics on two case studies in order to generate human-readable prescriptive feedback for those who are at risk using ChatGPT.

When users can benefit from certain predictive outcomes, they may be prone to act to achieve those outcome, e.g., by strategically modifying their features. The goal in strategic classification is therefore to train predictive models that are robust to such behavior. However, the conventional framework assumes that changing features does not change actual outcomes, which depicts users as "gaming" the system. Here we remove this assumption, and study learning in a causal strategic setting where true outcomes do change. Focusing on accuracy as our primary objective, we show how strategic behavior and causal effects underlie two complementing forms of distribution shift. We characterize these shifts, and propose a learning algorithm that balances between these two forces and over time, and permits end-to-end training. Experiments on synthetic and semi-synthetic data demonstrate the utility of our approach.

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.

Recent work has demonstrated the effectiveness of formulating decision making as a supervised learning problem on offline-collected trajectories. However, the benefits of performing sequence modeling on trajectory data is not yet clear. In this work we investigate if sequence modeling has the capability to condense trajectories into useful representations that can contribute to policy learning. To achieve this, we adopt a two-stage framework that first summarizes trajectories with sequence modeling techniques, and then employs these representations to learn a policy along with a desired goal. This design allows many existing supervised offline RL methods to be considered as specific instances of our framework. Within this framework, we introduce Goal-Conditioned Predicitve Coding (GCPC), an approach that brings powerful trajectory representations and leads to performant policies. We conduct extensive empirical evaluations on AntMaze, FrankaKitchen and Locomotion environments, and observe that sequence modeling has a significant impact on some decision making tasks. In addition, we demonstrate that GCPC learns a goal-conditioned latent representation about the future, which serves as an "implicit planner", and enables competitive performance on all three benchmarks.

Driving scene manipulation with sensor data is emerging as a promising alternative to traditional virtual driving simulators. However, existing frameworks struggle to generate realistic scenarios efficiently due to limited editing capabilities. To address these challenges, we present SIMSplat, a predictive driving scene editor with language-aligned Gaussian splatting. As a language-controlled editor, SIMSplat enables intuitive manipulation using natural language prompts. By aligning language with Gaussian-reconstructed scenes, it further supports direct querying of road objects, allowing precise and flexible editing. Our method provides detailed object-level editing, including adding new objects and modifying the trajectories of both vehicles and pedestrians, while also incorporating predictive path refinement through multi-agent motion prediction to generate realistic interactions among all agents in the scene. Experiments on the Waymo dataset demonstrate SIMSplat's extensive editing capabilities and adaptability across a wide range of scenarios. Project page: https://sungyeonparkk.github.io/simsplat/

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Datasets scraped from the internet have been critical to the successes of large-scale machine learning. Yet, this very success puts the utility of future internet-derived datasets at potential risk, as model outputs begin to replace human annotations as a source of supervision. In this work, we first formalize a system where interactions with one model are recorded as history and scraped as training data in the future. We then analyze its stability over time by tracking changes to a test-time bias statistic (e.g. gender bias of model predictions). We find that the degree of bias amplification is closely linked to whether the model's outputs behave like samples from the training distribution, a behavior which we characterize and define as consistent calibration. Experiments in three conditional prediction scenarios - image classification, visual role-labeling, and language generation - demonstrate that models that exhibit a sampling-like behavior are more calibrated and thus more stable. Based on this insight, we propose an intervention to help calibrate and stabilize unstable feedback systems. Code is available at https://github.com/rtaori/data_feedback.

Simulating human clients in mental health counseling is crucial for training and evaluating counselors (both human or simulated) in a scalable manner. Nevertheless, past research on client simulation did not focus on complex conversation tasks such as mental health counseling. In these tasks, the challenge is to ensure that the client's actions (i.e., interactions with the counselor) are consistent with with its stipulated profiles and negative behavior settings. In this paper, we propose a novel framework that supports consistent client simulation for mental health counseling. Our framework tracks the mental state of a simulated client, controls its state transitions, and generates for each state behaviors consistent with the client's motivation, beliefs, preferred plan to change, and receptivity. By varying the client profile and receptivity, we demonstrate that consistent simulated clients for different counseling scenarios can be effectively created. Both our automatic and expert evaluations on the generated counseling sessions also show that our client simulation method achieves higher consistency than previous methods.

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

The brain understands the external world through an internal model that generates predictions and refines them based on prediction errors. A complete prediction specifies what will happen, when it will happen, and with what probability, which we refer to as a "prediction object". Existing models typically capture only what and when, omit probabilities, and rely on biologically-implausible algorithms. Here we show that a single population of spiking neurons can jointly encode the prediction object through a biologically grounded learning mechanism. We implement a heterogeneous Izhikevich spiking reservoir with readouts trained by an error-modulated, attention-gated three-factor Hebbian rule and test it on a novel paradigm that controls both the timing and probability of upcoming stimuli. By integrating real-time learning of "when" with offline consolidation of "what", the model encodes the complete prediction object, firing at the correct times with magnitudes proportional to the probabilities. Critically, it rapidly adapts to changes in both stimulus timing and probability, an ability that global least-squares methods such as FORCE lack without explicit resets. During learning, the model self-organizes its readout weights into near-orthogonal subspaces for "what" and "when," showing that multiplexed encoding arises naturally from generic recurrent dynamics under local, error-gated modulation. These results challenge the view that "what" and "when" predictions require separate modules, suggesting instead that mixed selectivity within shared populations supports flexible predictive cognition. The model also predicts phase-specific neuromodulation and overlapping neural subspaces, offering a parsimonious alternative to hierarchical predictive-coding accounts.

Learning accurate predictive models of real-world dynamic phenomena (e.g., climate, biological) remains a challenging task. One key issue is that the data generated by both natural and artificial processes often comprise time series that are irregularly sampled and/or contain missing observations. In this work, we propose the Neural Continuous-Discrete State Space Model (NCDSSM) for continuous-time modeling of time series through discrete-time observations. NCDSSM employs auxiliary variables to disentangle recognition from dynamics, thus requiring amortized inference only for the auxiliary variables. Leveraging techniques from continuous-discrete filtering theory, we demonstrate how to perform accurate Bayesian inference for the dynamic states. We propose three flexible parameterizations of the latent dynamics and an efficient training objective that marginalizes the dynamic states during inference. Empirical results on multiple benchmark datasets across various domains show improved imputation and forecasting performance of NCDSSM over existing models.

The final frontier for simulation is the accurate representation of complex, real-world social systems. While agent-based modeling (ABM) seeks to study the behavior and interactions of agents within a larger system, it is unable to faithfully capture the full complexity of human-driven behavior. Large language models (LLMs), like ChatGPT, have emerged as a potential solution to this bottleneck by enabling researchers to explore human-driven interactions in previously unimaginable ways. Our research investigates simulations of human interactions using LLMs. Through prompt engineering, inspired by Park et al. (2023), we present two simulations of believable proxies of human behavior: a two-agent negotiation and a six-agent murder mystery game.

We consider the problem of forecasting motion from a single image, i.e., predicting how objects in the world are likely to move, without the ability to observe other parameters such as the object velocities or the forces applied to them. We formulate this task as conditional generation of dense trajectory grids with a model that closely follows the architecture of modern video generators but outputs motion trajectories instead of pixels. This approach captures scene-wide dynamics and uncertainty, yielding more accurate and diverse predictions than prior regressors and generators. We extensively evaluate our method on simulated data, demonstrate its effectiveness on downstream applications such as robotics, and show promising accuracy on real-world intuitive physics datasets. Although recent state-of-the-art video generators are often regarded as world models, we show that they struggle with forecasting motion from a single image, even in simple physical scenarios such as falling blocks or mechanical object interactions, despite fine-tuning on such data. We show that this limitation arises from the overhead of generating pixels rather than directly modeling motion.

Dynamics models learned from visual observations have shown to be effective in various robotic manipulation tasks. One of the key questions for learning such dynamics models is what scene representation to use. Prior works typically assume representation at a fixed dimension or resolution, which may be inefficient for simple tasks and ineffective for more complicated tasks. In this work, we investigate how to learn dynamic and adaptive representations at different levels of abstraction to achieve the optimal trade-off between efficiency and effectiveness. Specifically, we construct dynamic-resolution particle representations of the environment and learn a unified dynamics model using graph neural networks (GNNs) that allows continuous selection of the abstraction level. During test time, the agent can adaptively determine the optimal resolution at each model-predictive control (MPC) step. We evaluate our method in object pile manipulation, a task we commonly encounter in cooking, agriculture, manufacturing, and pharmaceutical applications. Through comprehensive evaluations both in the simulation and the real world, we show that our method achieves significantly better performance than state-of-the-art fixed-resolution baselines at the gathering, sorting, and redistribution of granular object piles made with various instances like coffee beans, almonds, corn, etc.

This paper presents our approach to accelerate computer architecture simulation by leveraging machine learning techniques. Traditional computer architecture simulations are time-consuming, making it challenging to explore different design choices efficiently. Our proposed model utilizes a combination of application features and micro-architectural features to predict the performance of an application. These features are derived from simulations of a small portion of the application. We demonstrate the effectiveness of our approach by building and evaluating a machine learning model that offers significant speedup in architectural exploration. This model demonstrates the ability to predict IPC values for the testing data with a root mean square error of less than 0.1.

Recent advances in artificial intelligence have been driven by the presence of increasingly realistic and complex simulated environments. However, many of the existing environments provide either unrealistic visuals, inaccurate physics, low task complexity, restricted agent perspective, or a limited capacity for interaction among artificial agents. Furthermore, many platforms lack the ability to flexibly configure the simulation, making the simulated environment a black-box from the perspective of the learning system. In this work, we propose a novel taxonomy of existing simulation platforms and discuss the highest level class of general platforms which enable the development of learning environments that are rich in visual, physical, task, and social complexity. We argue that modern game engines are uniquely suited to act as general platforms and as a case study examine the Unity engine and open source Unity ML-Agents Toolkit. We then survey the research enabled by Unity and the Unity ML-Agents Toolkit, discussing the kinds of research a flexible, interactive and easily configurable general platform can facilitate.

Robust planning in interactive scenarios requires predicting the uncertain future to make risk-aware decisions. Unfortunately, due to long-tail safety-critical events, the risk is often under-estimated by finite-sampling approximations of probabilistic motion forecasts. This can lead to overconfident and unsafe robot behavior, even with robust planners. Instead of assuming full prediction coverage that robust planners require, we propose to make prediction itself risk-aware. We introduce a new prediction objective to learn a risk-biased distribution over trajectories, so that risk evaluation simplifies to an expected cost estimation under this biased distribution. This reduces the sample complexity of the risk estimation during online planning, which is needed for safe real-time performance. Evaluation results in a didactic simulation environment and on a real-world dataset demonstrate the effectiveness of our approach. The code and a demo are available.

In this paper, we tackle the important yet under-investigated problem of making long-horizon prediction of event sequences. Existing state-of-the-art models do not perform well at this task due to their autoregressive structure. We propose HYPRO, a hybridly normalized probabilistic model that naturally fits this task: its first part is an autoregressive base model that learns to propose predictions; its second part is an energy function that learns to reweight the proposals such that more realistic predictions end up with higher probabilities. We also propose efficient training and inference algorithms for this model. Experiments on multiple real-world datasets demonstrate that our proposed HYPRO model can significantly outperform previous models at making long-horizon predictions of future events. We also conduct a range of ablation studies to investigate the effectiveness of each component of our proposed methods.

Robotic simulators are crucial for academic research and education as well as the development of safety-critical applications. Reinforcement learning environments -- simple simulations coupled with a problem specification in the form of a reward function -- are also important to standardize the development (and benchmarking) of learning algorithms. Yet, full-scale simulators typically lack portability and parallelizability. Vice versa, many reinforcement learning environments trade-off realism for high sample throughputs in toy-like problems. While public data sets have greatly benefited deep learning and computer vision, we still lack the software tools to simultaneously develop -- and fairly compare -- control theory and reinforcement learning approaches. In this paper, we propose an open-source OpenAI Gym-like environment for multiple quadcopters based on the Bullet physics engine. Its multi-agent and vision based reinforcement learning interfaces, as well as the support of realistic collisions and aerodynamic effects, make it, to the best of our knowledge, a first of its kind. We demonstrate its use through several examples, either for control (trajectory tracking with PID control, multi-robot flight with downwash, etc.) or reinforcement learning (single and multi-agent stabilization tasks), hoping to inspire future research that combines control theory and machine learning.

Many empirical studies of labor market questions rely on estimating relatively simple predictive models using small, carefully constructed longitudinal survey datasets based on hand-engineered features. Large Language Models (LLMs), trained on massive datasets, encode vast quantities of world knowledge and can be used for the next job prediction problem. However, while an off-the-shelf LLM produces plausible career trajectories when prompted, the probability with which an LLM predicts a particular job transition conditional on career history will not, in general, align with the true conditional probability in a given population. Recently, Vafa et al. (2024) introduced a transformer-based "foundation model", CAREER, trained using a large, unrepresentative resume dataset, that predicts transitions between jobs; it further demonstrated how transfer learning techniques can be used to leverage the foundation model to build better predictive models of both transitions and wages that reflect conditional transition probabilities found in nationally representative survey datasets. This paper considers an alternative where the fine-tuning of the CAREER foundation model is replaced by fine-tuning LLMs. For the task of next job prediction, we demonstrate that models trained with our approach outperform several alternatives in terms of predictive performance on the survey data, including traditional econometric models, CAREER, and LLMs with in-context learning, even though the LLM can in principle predict job titles that are not allowed in the survey data. Further, we show that our fine-tuned LLM-based models' predictions are more representative of the career trajectories of various workforce subpopulations than off-the-shelf LLM models and CAREER. We conduct experiments and analyses that highlight the sources of the gains in the performance of our models for representative predictions.

Symbolic world modeling requires inferring and representing an environment's transitional dynamics as an executable program. Prior work has focused on largely deterministic environments with abundant interaction data, simple mechanics, and human guidance. We address a more realistic and challenging setting, learning in a complex, stochastic environment where the agent has only "one life" to explore a hostile environment without human guidance. We introduce OneLife, a framework that models world dynamics through conditionally-activated programmatic laws within a probabilistic programming framework. Each law operates through a precondition-effect structure, activating in relevant world states. This creates a dynamic computation graph that routes inference and optimization only through relevant laws, avoiding scaling challenges when all laws contribute to predictions about a complex, hierarchical state, and enabling the learning of stochastic dynamics even with sparse rule activation. To evaluate our approach under these demanding constraints, we introduce a new evaluation protocol that measures (a) state ranking, the ability to distinguish plausible future states from implausible ones, and (b) state fidelity, the ability to generate future states that closely resemble reality. We develop and evaluate our framework on Crafter-OO, our reimplementation of the Crafter environment that exposes a structured, object-oriented symbolic state and a pure transition function that operates on that state alone. OneLife can successfully learn key environment dynamics from minimal, unguided interaction, outperforming a strong baseline on 16 out of 23 scenarios tested. We also test OneLife's planning ability, with simulated rollouts successfully identifying superior strategies. Our work establishes a foundation for autonomously constructing programmatic world models of unknown, complex environments.

Generative models have demonstrated remarkable success in domains such as text, image, and video synthesis. In this work, we explore the application of generative models to fluid dynamics, specifically for turbulence simulation, where classical numerical solvers are computationally expensive. We propose a novel stochastic generative model based on stochastic interpolants, which enables probabilistic forecasting while incorporating physical constraints such as energy stability and divergence-freeness. Unlike conventional stochastic generative models, which are often agnostic to underlying physical laws, our approach embeds energy consistency by making the parameters of the stochastic interpolant learnable coefficients. We evaluate our method on a benchmark turbulence problem - Kolmogorov flow - demonstrating superior accuracy and stability over state-of-the-art alternatives such as autoregressive conditional diffusion models (ACDMs) and PDE-Refiner. Furthermore, we achieve stable results for significantly longer roll-outs than standard stochastic interpolants. Our results highlight the potential of physics-aware generative models in accelerating and enhancing turbulence simulations while preserving fundamental conservation properties.

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.

Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsupervised manner. Despite remarkable progress in recent years, a lack of systematic understanding persists due to the diverse settings, complex implementation, and difficult reproducibility. Without standardization, comparisons can be unfair and insights inconclusive. To address this dilemma, we propose OpenSTL, a comprehensive benchmark for spatio-temporal predictive learning that categorizes prevalent approaches into recurrent-based and recurrent-free models. OpenSTL provides a modular and extensible framework implementing various state-of-the-art methods. We conduct standard evaluations on datasets across various domains, including synthetic moving object trajectory, human motion, driving scenes, traffic flow and weather forecasting. Based on our observations, we provide a detailed analysis of how model architecture and dataset properties affect spatio-temporal predictive learning performance. Surprisingly, we find that recurrent-free models achieve a good balance between efficiency and performance than recurrent models. Thus, we further extend the common MetaFormers to boost recurrent-free spatial-temporal predictive learning. We open-source the code and models at https://github.com/chengtan9907/OpenSTL.

Large language models (LLMs) excel at processing information reactively but lack the ability to systemically explore hypothetical futures. They cannot ask, "what if we take this action? how will it affect the final outcome" and forecast its potential consequences before acting. This critical gap limits their utility in dynamic, high-stakes scenarios like strategic planning, risk assessment, and real-time decision making. To bridge this gap, we propose WiA-LLM, a new paradigm that equips LLMs with proactive thinking capabilities. Our approach integrates What-If Analysis (WIA), a systematic approach for evaluating hypothetical scenarios by changing input variables. By leveraging environmental feedback via reinforcement learning, WiA-LLM moves beyond reactive thinking. It dynamically simulates the outcomes of each potential action, enabling the model to anticipate future states rather than merely react to the present conditions. We validate WiA-LLM in Honor of Kings (HoK), a complex multiplayer game environment characterized by rapid state changes and intricate interactions. The game's real-time state changes require precise multi-step consequence prediction, making it an ideal testbed for our approach. Experimental results demonstrate WiA-LLM achieves a remarkable 74.2% accuracy in forecasting game-state changes (up to two times gain over baselines). The model shows particularly significant gains in high-difficulty scenarios where accurate foresight is critical. To our knowledge, this is the first work to formally explore and integrate what-if analysis capabilities within LLMs. WiA-LLM represents a fundamental advance toward proactive reasoning in LLMs, providing a scalable framework for robust decision-making in dynamic environments with broad implications for strategic applications.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

Detector simulations are an exciting application of modern generative networks. Their sparse high-dimensional data combined with the required precision poses a serious challenge. We show how combining Conditional Flow Matching with transformer elements allows us to simulate the detector phase space reliably. Namely, we use an autoregressive transformer to simulate the energy of each layer, and a vision transformer for the high-dimensional voxel distributions. We show how dimension reduction via latent diffusion allows us to train more efficiently and how diffusion networks can be evaluated faster with bespoke solvers. We showcase our framework, CaloDREAM, on datasets 2 and 3 of the CaloChallenge.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

We introduce RealPlay, a neural network-based real-world game engine that enables interactive video generation from user control signals. Unlike prior works focused on game-style visuals, RealPlay aims to produce photorealistic, temporally consistent video sequences that resemble real-world footage. It operates in an interactive loop: users observe a generated scene, issue a control command, and receive a short video chunk in response. To enable such realistic and responsive generation, we address key challenges including iterative chunk-wise prediction for low-latency feedback, temporal consistency across iterations, and accurate control response. RealPlay is trained on a combination of labeled game data and unlabeled real-world videos, without requiring real-world action annotations. Notably, we observe two forms of generalization: (1) control transfer-RealPlay effectively maps control signals from virtual to real-world scenarios; and (2) entity transfer-although training labels originate solely from a car racing game, RealPlay generalizes to control diverse real-world entities, including bicycles and pedestrians, beyond vehicles. Project page can be found: https://wenqsun.github.io/RealPlay/

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

Digital agents require diverse, large-scale UI trajectories to generalize across real-world tasks, yet collecting such data is prohibitively expensive in both human annotation, infra and engineering perspectives. To this end, we introduce UI-Simulator, a scalable paradigm that generates structured UI states and transitions to synthesize training trajectories at scale. Our paradigm integrates a digital world simulator for diverse UI states, a guided rollout process for coherent exploration, and a trajectory wrapper that produces high-quality and diverse trajectories for agent training. We further propose UI-Simulator-Grow, a targeted scaling strategy that enables more rapid and data-efficient scaling by prioritizing high-impact tasks and synthesizes informative trajectory variants. Experiments on WebArena and AndroidWorld show that UI-Simulator rivals or surpasses open-source agents trained on real UIs with significantly better robustness, despite using weaker teacher models. Moreover, UI-Simulator-Grow matches the performance of Llama-3-70B-Instruct using only Llama-3-8B-Instruct as the base model, highlighting the potential of targeted synthesis scaling paradigm to continuously and efficiently enhance the digital agents.

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.

Memorization, or the tendency of large language models (LLMs) to output entire sequences from their training data verbatim, is a key concern for safely deploying language models. In particular, it is vital to minimize a model's memorization of sensitive datapoints such as those containing personal identifiable information (PII). The prevalence of such undesirable memorization can pose issues for model trainers, and may even require discarding an otherwise functional model. We therefore seek to predict which sequences will be memorized before a large model's full train-time by extrapolating the memorization behavior of lower-compute trial runs. We measure memorization of the Pythia model suite and plot scaling laws for forecasting memorization, allowing us to provide equi-compute recommendations to maximize the reliability (recall) of such predictions. We additionally provide further novel discoveries on the distribution of memorization scores across models and data. We release all code and data necessary to reproduce the results in this paper at https://github.com/EleutherAI/pythia

Prediction problems often admit competing models that perform almost equally well. This effect challenges key assumptions in machine learning when competing models assign conflicting predictions. In this paper, we define predictive multiplicity as the ability of a prediction problem to admit competing models with conflicting predictions. We introduce formal measures to evaluate the severity of predictive multiplicity and develop integer programming tools to compute them exactly for linear classification problems. We apply our tools to measure predictive multiplicity in recidivism prediction problems. Our results show that real-world datasets may admit competing models that assign wildly conflicting predictions, and motivate the need to measure and report predictive multiplicity in model development.

Generating simulations to train intelligent agents in game-playing and robotics from natural language input, from user input or task documentation, remains an open-ended challenge. Existing approaches focus on parts of this challenge, such as generating reward functions or task hyperparameters. Unlike previous work, we introduce FACTORSIM that generates full simulations in code from language input that can be used to train agents. Exploiting the structural modularity specific to coded simulations, we propose to use a factored partially observable Markov decision process representation that allows us to reduce context dependence during each step of the generation. For evaluation, we introduce a generative simulation benchmark that assesses the generated simulation code's accuracy and effectiveness in facilitating zero-shot transfers in reinforcement learning settings. We show that FACTORSIM outperforms existing methods in generating simulations regarding prompt alignment (e.g., accuracy), zero-shot transfer abilities, and human evaluation. We also demonstrate its effectiveness in generating robotic tasks.