Daily Papers

Block-sparse attention is promising for accelerating long-context LLM pre-filling, yet identifying relevant blocks efficiently remains a bottleneck. Existing methods typically employ coarse-grained attention as a proxy for block importance estimation, but often resort to expensive token-level searching or scoring, resulting in significant selection overhead. In this work, we trace the inaccuracy of standard coarse-grained attention via mean pooling to a theoretical root cause: the interaction between mean pooling and Rotary Positional Embeddings (RoPE). We prove that mean pooling acts as a low-pass filter that induces destructive interference in high-frequency dimensions, effectively creating a "blind spot" for local positional information (e.g., slash patterns). To address this, we introduce Prism, a training-free spectral-aware approach that decomposes block selection into high-frequency and low-frequency branches. By applying energy-based temperature calibration, Prism restores the attenuated positional signals directly from pooled representations, enabling block importance estimation using purely block-level operations, thereby improving efficiency. Extensive evaluations confirm that Prism maintains accuracy parity with full attention while delivering up to 5.1times speedup.

We address the problem of uncertainty calibration and introduce a novel calibration method, Parametrized Temperature Scaling (PTS). Standard deep neural networks typically yield uncalibrated predictions, which can be transformed into calibrated confidence scores using post-hoc calibration methods. In this contribution, we demonstrate that the performance of accuracy-preserving state-of-the-art post-hoc calibrators is limited by their intrinsic expressive power. We generalize temperature scaling by computing prediction-specific temperatures, parameterized by a neural network. We show with extensive experiments that our novel accuracy-preserving approach consistently outperforms existing algorithms across a large number of model architectures, datasets and metrics.

Class probabilities predicted by most multiclass classifiers are uncalibrated, often tending towards over-confidence. With neural networks, calibration can be improved by temperature scaling, a method to learn a single corrective multiplicative factor for inputs to the last softmax layer. On non-neural models the existing methods apply binary calibration in a pairwise or one-vs-rest fashion. We propose a natively multiclass calibration method applicable to classifiers from any model class, derived from Dirichlet distributions and generalising the beta calibration method from binary classification. It is easily implemented with neural nets since it is equivalent to log-transforming the uncalibrated probabilities, followed by one linear layer and softmax. Experiments demonstrate improved probabilistic predictions according to multiple measures (confidence-ECE, classwise-ECE, log-loss, Brier score) across a wide range of datasets and classifiers. Parameters of the learned Dirichlet calibration map provide insights to the biases in the uncalibrated model.

We consider the issue of calibration in large language models (LLM). Recent studies have found that common interventions such as instruction tuning often result in poorly calibrated LLMs. Although calibration is well-explored in traditional applications, calibrating LLMs is uniquely challenging. These challenges stem as much from the severe computational requirements of LLMs as from their versatility, which allows them to be applied to diverse tasks. Addressing these challenges, we propose THERMOMETER, a calibration approach tailored to LLMs. THERMOMETER learns an auxiliary model, given data from multiple tasks, for calibrating a LLM. It is computationally efficient, preserves the accuracy of the LLM, and produces better-calibrated responses for new tasks. Extensive empirical evaluations across various benchmarks demonstrate the effectiveness of the proposed method.

We propose to reinterpret a standard discriminative classifier of p(y|x) as an energy based model for the joint distribution p(x,y). In this setting, the standard class probabilities can be easily computed as well as unnormalized values of p(x) and p(x|y). Within this framework, standard discriminative architectures may beused and the model can also be trained on unlabeled data. We demonstrate that energy based training of the joint distribution improves calibration, robustness, andout-of-distribution detection while also enabling our models to generate samplesrivaling the quality of recent GAN approaches. We improve upon recently proposed techniques for scaling up the training of energy based models and presentan approach which adds little overhead compared to standard classification training. Our approach is the first to achieve performance rivaling the state-of-the-artin both generative and discriminative learning within one hybrid model.

Urban populations are increasingly exposed to extreme heat events such as heatwaves, which can be exacerbated in cities due to the urban heat island (UHI) effect. With the aim of developing adaptation strategies, recent years have seen a growing interest in deploying high-resolution measurement networks using low-cost devices (LCDs), which enable the evaluation of intra-urban temperature distribution and its impacts at an unprecedented spatial resolution. However, the reliability of LCD measurements has been called into question, especially regarding potential overheating due to inadequate radiation shielding. In this study, we develop a statistical method to correct temperature biases based on short-wave radiation using a generalized additive model (GAM) and then apply it to LCD measurements in the urban climate networks of the cities of Bern, Lausanne, Neuchatel and Zurich (Switzerland). To that end, we first calibrate the correction procedure to the LCD models used in each city using an intercomparison field study, in which the LCD models are collocated next to a professional automated weather station (AWS) operated by MeteoSwiss in the rural surroundings of Bern. Then, we evaluate how these corrections can influence two climate indices, namely the number of tropical nights and the number of heat warnings issued in each city according to MeteoSwiss heat warning system. The findings suggest that the current AWS underestimate the heat warnings, whereas some LCD models likely overestimate them due to radiative errors. Nevertheless, uncorrected LCD measurements still provide a more reliable estimate of urban temperatures than AWS located outside urban settings. The insights can guide selection of LCD models for new monitoring networks and support the application of model-specific radiative bias corrections to existing LCDs, enabling more accurate assessments of heat and its impacts.

Applications such as weather forecasting and personalized medicine demand models that output calibrated probability estimates---those representative of the true likelihood of a prediction. Most models are not calibrated out of the box but are recalibrated by post-processing model outputs. We find in this work that popular recalibration methods like Platt scaling and temperature scaling are (i) less calibrated than reported, and (ii) current techniques cannot estimate how miscalibrated they are. An alternative method, histogram binning, has measurable calibration error but is sample inefficient---it requires O(B/ε^2) samples, compared to O(1/ε^2) for scaling methods, where B is the number of distinct probabilities the model can output. To get the best of both worlds, we introduce the scaling-binning calibrator, which first fits a parametric function to reduce variance and then bins the function values to actually ensure calibration. This requires only O(1/ε^2 + B) samples. Next, we show that we can estimate a model's calibration error more accurately using an estimator from the meteorological community---or equivalently measure its calibration error with fewer samples (O(B) instead of O(B)). We validate our approach with multiclass calibration experiments on CIFAR-10 and ImageNet, where we obtain a 35% lower calibration error than histogram binning and, unlike scaling methods, guarantees on true calibration. In these experiments, we also estimate the calibration error and ECE more accurately than the commonly used plugin estimators. We implement all these methods in a Python library: https://pypi.org/project/uncertainty-calibration

Confidence calibration -- the problem of predicting probability estimates representative of the true correctness likelihood -- is important for classification models in many applications. We discover that modern neural networks, unlike those from a decade ago, are poorly calibrated. Through extensive experiments, we observe that depth, width, weight decay, and Batch Normalization are important factors influencing calibration. We evaluate the performance of various post-processing calibration methods on state-of-the-art architectures with image and document classification datasets. Our analysis and experiments not only offer insights into neural network learning, but also provide a simple and straightforward recipe for practical settings: on most datasets, temperature scaling -- a single-parameter variant of Platt Scaling -- is surprisingly effective at calibrating predictions.

Despite the impressive generalization capabilities of deep neural networks, they have been repeatedly shown to be overconfident when they are wrong. Fixing this issue is known as model calibration, and has consequently received much attention in the form of modified training schemes and post-training calibration procedures such as temperature scaling. While temperature scaling is frequently used because of its simplicity, it is often outperformed by modified training schemes. In this work, we identify a specific bottleneck for the performance of temperature scaling. We show that for empirical risk minimizers for a general set of distributions in which the supports of classes have overlaps, the performance of temperature scaling degrades with the amount of overlap between classes, and asymptotically becomes no better than random when there are a large number of classes. On the other hand, we prove that optimizing a modified form of the empirical risk induced by the Mixup data augmentation technique can in fact lead to reasonably good calibration performance, showing that training-time calibration may be necessary in some situations. We also verify that our theoretical results reflect practice by showing that Mixup significantly outperforms empirical risk minimization (with respect to multiple calibration metrics) on image classification benchmarks with class overlaps introduced in the form of label noise.

Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM) networks, can capture complex temporal dependencies but often violate thermodynamic principles, resulting in physically inconsistent predictions. Conversely, physics-based thermal models provide interpretability but are computationally expensive and difficult to parameterize for real-time applications. To bridge this gap, this study proposes a Physics-Informed Long Short-Term Memory (PI-LSTM) framework that integrates governing heat transfer equations directly into the deep learning architecture through a physics-based regularization term in the loss function. The model leverages multi-feature input sequences, including state of charge, voltage, current, mechanical stress, and surface temperature, to forecast battery temperature evolution while enforcing thermal diffusion constraints. Extensive experiments conducted on thirteen lithium-ion battery datasets demonstrate that the proposed PI-LSTM achieves an 81.9% reduction in root mean square error (RMSE) and an 81.3% reduction in mean absolute error (MAE) compared to the standard LSTM baseline, while also outperforming CNN-LSTM and multilayer perceptron (MLP) models by wide margins. The inclusion of physical constraints enhances the model's generalization across diverse operating conditions and eliminates non-physical temperature oscillations. These results confirm that physics-informed deep learning offers a viable pathway toward interpretable, accurate, and real-time thermal management in next-generation battery systems.

Given the importance of getting calibrated predictions and reliable uncertainty estimations, various post-hoc calibration methods have been developed for neural networks on standard multi-class classification tasks. However, these methods are not well suited for calibrating graph neural networks (GNNs), which presents unique challenges such as accounting for the graph structure and the graph-induced correlations between the nodes. In this work, we conduct a systematic study on the calibration qualities of GNN node predictions. In particular, we identify five factors which influence the calibration of GNNs: general under-confident tendency, diversity of nodewise predictive distributions, distance to training nodes, relative confidence level, and neighborhood similarity. Furthermore, based on the insights from this study, we design a novel calibration method named Graph Attention Temperature Scaling (GATS), which is tailored for calibrating graph neural networks. GATS incorporates designs that address all the identified influential factors and produces nodewise temperature scaling using an attention-based architecture. GATS is accuracy-preserving, data-efficient, and expressive at the same time. Our experiments empirically verify the effectiveness of GATS, demonstrating that it can consistently achieve state-of-the-art calibration results on various graph datasets for different GNN backbones.

Diffusion models may be formulated as a time-indexed sequence of energy-based models, where the score corresponds to the negative gradient of an energy function. As opposed to learning the score directly, an energy parameterization is attractive as the energy itself can be used to control generation via Monte Carlo samplers. Architectural constraints and training instability in energy parameterized models have so far yielded inferior performance compared to directly approximating the score or denoiser. We address these deficiencies by introducing a novel training regime for the energy function through distillation of pre-trained diffusion models, resembling a Helmholtz decomposition of the score vector field. We further showcase the synergies between energy and score by casting the diffusion sampling procedure as a Feynman Kac model where sampling is controlled using potentials from the learnt energy functions. The Feynman Kac model formalism enables composition and low temperature sampling through sequential Monte Carlo.

Reliable usage of object detectors require them to be calibrated -- a crucial problem that requires careful attention. Recent approaches towards this involve (1) designing new loss functions to obtain calibrated detectors by training them from scratch, and (2) post-hoc Temperature Scaling (TS) that learns to scale the likelihood of a trained detector to output calibrated predictions. These approaches are then evaluated based on a combination of Detection Expected Calibration Error (D-ECE) and Average Precision. In this work, via extensive analysis and insights, we highlight that these recent evaluation frameworks, evaluation metrics, and the use of TS have notable drawbacks leading to incorrect conclusions. As a step towards fixing these issues, we propose a principled evaluation framework to jointly measure calibration and accuracy of object detectors. We also tailor efficient and easy-to-use post-hoc calibration approaches such as Platt Scaling and Isotonic Regression specifically for object detection task. Contrary to the common notion, our experiments show that once designed and evaluated properly, post-hoc calibrators, which are extremely cheap to build and use, are much more powerful and effective than the recent train-time calibration methods. To illustrate, D-DETR with our post-hoc Isotonic Regression calibrator outperforms the recent train-time state-of-the-art calibration method Cal-DETR by more than 7 D-ECE on the COCO dataset. Additionally, we propose improved versions of the recently proposed Localization-aware ECE and show the efficacy of our method on these metrics as well. Code is available at: https://github.com/fiveai/detection_calibration.

As deep neural networks become adopted in high-stakes domains, it is crucial to be able to identify when inference inputs are Out-of-Distribution (OOD) so that users can be alerted of likely drops in performance and calibration despite high confidence. Among many others, existing methods use the following two scores to do so without training on any apriori OOD examples: a learned temperature and an energy score. In this paper we introduce Ablated Learned Temperature Energy (or "AbeT" for short), a method which combines these prior methods in novel ways with effective modifications. Due to these contributions, AbeT lowers the False Positive Rate at 95% True Positive Rate (FPR@95) by 35.39% in classification (averaged across all ID and OOD datasets measured) compared to state of the art without training networks in multiple stages or requiring hyperparameters or test-time backward passes. We additionally provide empirical insights as to how our model learns to distinguish between In-Distribution (ID) and OOD samples while only being explicitly trained on ID samples via exposure to misclassified ID examples at training time. Lastly, we show the efficacy of our method in identifying predicted bounding boxes and pixels corresponding to OOD objects in object detection and semantic segmentation, respectively - with an AUROC increase of 5.15% in object detection and both a decrease in FPR@95 of 41.48% and an increase in AUPRC of 34.20% on average in semantic segmentation compared to previous state of the art.

Thermal imaging has a variety of applications, from agricultural monitoring to building inspection to imaging under poor visibility, such as in low light, fog, and rain. However, reconstructing thermal scenes in 3D presents several challenges due to the comparatively lower resolution and limited features present in long-wave infrared (LWIR) images. To overcome these challenges, we propose a unified framework for scene reconstruction from a set of LWIR and RGB images, using a multispectral radiance field to represent a scene viewed by both visible and infrared cameras, thus leveraging information across both spectra. We calibrate the RGB and infrared cameras with respect to each other, as a preprocessing step using a simple calibration target. We demonstrate our method on real-world sets of RGB and LWIR photographs captured from a handheld thermal camera, showing the effectiveness of our method at scene representation across the visible and infrared spectra. We show that our method is capable of thermal super-resolution, as well as visually removing obstacles to reveal objects that are occluded in either the RGB or thermal channels. Please see https://yvette256.github.io/thermalnerf for video results as well as our code and dataset release.

Neural network calibration is an essential task in deep learning to ensure consistency between the confidence of model prediction and the true correctness likelihood. In this paper, we propose a new post-processing calibration method called Neural Clamping, which employs a simple joint input-output transformation on a pre-trained classifier via a learnable universal input perturbation and an output temperature scaling parameter. Moreover, we provide theoretical explanations on why Neural Clamping is provably better than temperature scaling. Evaluated on CIFAR-100 and ImageNet image recognition datasets and a variety of deep neural network models, our empirical results show that Neural Clamping significantly outperforms state-of-the-art post-processing calibration methods.

Recent advances in machine learning have significantly improved prediction accuracy in various applications. However, ensuring the calibration of probabilistic predictions remains a significant challenge. Despite efforts to enhance model calibration, the rigorous statistical evaluation of model calibration remains less explored. In this work, we develop confidence intervals the ell_2 Expected Calibration Error (ECE). We consider top-1-to-k calibration, which includes both the popular notion of confidence calibration as well as full calibration. For a debiased estimator of the ECE, we show asymptotic normality, but with different convergence rates and asymptotic variances for calibrated and miscalibrated models. We develop methods to construct asymptotically valid confidence intervals for the ECE, accounting for this behavior as well as non-negativity. Our theoretical findings are supported through extensive experiments, showing that our methods produce valid confidence intervals with shorter lengths compared to those obtained by resampling-based methods.

Energy-Based Models (EBMs), also known as non-normalized probabilistic models, specify probability density or mass functions up to an unknown normalizing constant. Unlike most other probabilistic models, EBMs do not place a restriction on the tractability of the normalizing constant, thus are more flexible to parameterize and can model a more expressive family of probability distributions. However, the unknown normalizing constant of EBMs makes training particularly difficult. Our goal is to provide a friendly introduction to modern approaches for EBM training. We start by explaining maximum likelihood training with Markov chain Monte Carlo (MCMC), and proceed to elaborate on MCMC-free approaches, including Score Matching (SM) and Noise Constrastive Estimation (NCE). We highlight theoretical connections among these three approaches, and end with a brief survey on alternative training methods, which are still under active research. Our tutorial is targeted at an audience with basic understanding of generative models who want to apply EBMs or start a research project in this direction.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

Obtaining high-quality labels is costly, whereas unlabeled covariates are often abundant, motivating semi-supervised inference methods with reliable uncertainty quantification. Prediction-powered inference (PPI) leverages a machine-learning predictor trained on a small labeled sample to improve efficiency, but it can lose efficiency under model misspecification and suffer from coverage distortions due to label reuse. We introduce Machine-Learning-Assisted Generalized Entropy Calibration (MEC), a cross-fitted, calibration-weighted variant of PPI. MEC improves efficiency by reweighting labeled samples to better align with the target population, using a principled calibration framework based on Bregman projections. This yields robustness to affine transformations of the predictor and relaxes requirements for validity by replacing conditions on raw prediction error with weaker projection-error conditions. As a result, MEC attains the semiparametric efficiency bound under weaker assumptions than existing PPI variants. Across simulations and a real-data application, MEC achieves near-nominal coverage and tighter confidence intervals than CF-PPI and vanilla PPI.

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models -- such as the single-particle model (SPM) and the pseudo-2D (P2D) model -- with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/pinnstripes). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate an artificial intelligence approach for rapid, non-destructive estimation of the chemical potential and temperature from single-shot, in situ imaged density profiles of finite-temperature Bose gases. Our convolutional neural network is trained exclusively on quasi-2D `pancake' condensates in harmonic trap configurations. It achieves parameter extraction within fractions of a second. The model also demonstrates zero-shot generalisation across both trap geometry and thermalisation dynamics, successfully estimating thermodynamic parameters for toroidally trapped condensates with errors of only a few nanokelvin despite no prior exposure to such geometries during training, and maintaining predictive accuracy during dynamic thermalisation processes after a relatively brief evolution without explicit training on non-equilibrium states. These results suggest that supervised learning can overcome traditional limitations in ultracold atom thermometry, with extension to broader geometric configurations, temperature ranges, and additional parameters potentially enabling comprehensive real-time analysis of quantum gas experiments. Such capabilities could significantly streamline experimental workflows whilst improving measurement precision across a range of quantum fluid systems.

Accurate estimation of building energy use is essential for achieving carbon neutral and sustainable buildings. To better understand the influence of design decisions on building energy use and calibrate machine learning models that can give architects and engineers rapid design feedback, large-scale datasets are needed that explicitly map building geometry to performance. We present ArchEGraph, a large-scale benchmark dataset that represents buildings as heterogeneous graphs with aligned geometry, topology, weather, and zone-level thermal loads. The dataset contains 5,481 buildings and 49,326 validated building-weather simulation cases. In total, it includes over 133,000 space nodes and 1.44 million face nodes, reflecting substantial geometric and topological complexity. Based on ArchEGraph, we define two benchmark tasks: (i) graph reconstruction from polygonal meshes, aiming to recover topological structure from geometric representations; and (ii) topology-informed load prediction, which leverages graph structure and temporal weather conditions to forecast zone-level response time series. We further introduce standardized evaluation protocols for both tasks and conduct cross-building and cross-climate generalization experiments to assess model robustness. ArchEGraph provides a unified testbed for studying geometry-topology-physics coupling in building energy modeling, enabling the development and evaluation of scalable and generalizable surrogate models.

In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled and systematic manner for self-supervised learning. The common practice of using a global temperature parameter tau ignores the fact that ``not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of tau and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable tau for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal datasets with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures.

Paired RGB-thermal data is crucial for visual-thermal sensor fusion and cross-modality tasks, including important applications such as multi-modal image alignment and retrieval. However, the scarcity of synchronized and calibrated RGB-thermal image pairs presents a major obstacle to progress in these areas. To overcome this challenge, RGB-to-Thermal (RGB-T) image translation has emerged as a promising solution, enabling the synthesis of thermal images from abundant RGB datasets for training purposes. In this study, we propose ThermalGen, an adaptive flow-based generative model for RGB-T image translation, incorporating an RGB image conditioning architecture and a style-disentangled mechanism. To support large-scale training, we curated eight public satellite-aerial, aerial, and ground RGB-T paired datasets, and introduced three new large-scale satellite-aerial RGB-T datasets--DJI-day, Bosonplus-day, and Bosonplus-night--captured across diverse times, sensor types, and geographic regions. Extensive evaluations across multiple RGB-T benchmarks demonstrate that ThermalGen achieves comparable or superior translation performance compared to existing GAN-based and diffusion-based methods. To our knowledge, ThermalGen is the first RGB-T image translation model capable of synthesizing thermal images that reflect significant variations in viewpoints, sensor characteristics, and environmental conditions. Project page: http://xjh19971.github.io/ThermalGen

Accurate and reliable energy time series prediction is of great significance for power generation planning and allocation. At present, deep learning time series prediction has become the mainstream method. However, the multi-scale time dynamics and the irregularity of real data lead to the limitations of the existing methods. Therefore, we propose EnergyPatchTST, which is an extension of the Patch Time Series Transformer specially designed for energy forecasting. The main innovations of our method are as follows: (1) multi-scale feature extraction mechanism to capture patterns with different time resolutions; (2) probability prediction framework to estimate uncertainty through Monte Carlo elimination; (3) integration path of future known variables (such as temperature and wind conditions); And (4) Pre-training and Fine-tuning examples to enhance the performance of limited energy data sets. A series of experiments on common energy data sets show that EnergyPatchTST is superior to other commonly used methods, the prediction error is reduced by 7-12%, and reliable uncertainty estimation is provided, which provides an important reference for time series prediction in the energy field.

Accurate sensor calibration is crucial for autonomous systems, yet its uncertainty quantification remains underexplored. We present the first approach to integrate uncertainty awareness into online extrinsic calibration, combining Monte Carlo Dropout with Conformal Prediction to generate prediction intervals with a guaranteed level of coverage. Our method proposes a framework to enhance existing calibration models with uncertainty quantification, compatible with various network architectures. Validated on KITTI (RGB Camera-LiDAR) and DSEC (Event Camera-LiDAR) datasets, we demonstrate effectiveness across different visual sensor types, measuring performance with adapted metrics to evaluate the efficiency and reliability of the intervals. By providing calibration parameters with quantifiable confidence measures, we offer insights into the reliability of calibration estimates, which can greatly improve the robustness of sensor fusion in dynamic environments and usefully serve the Computer Vision community.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Autonomous discovery systems couple a resource that answers queries (a simulator, instrument, or analytic model) to an algorithm that selects what to query next. Most software frameworks for this loop inherit the control structure of numerical optimization: campaigns run for a fixed number of iterations, query costs are absent from the programming interface, and decision-making is treated as free. In practice, queries may differ in cost by orders of magnitude, and planners built on large language models or expensive surrogates consume resources of their own. Here we present CADAQUES, an open-source Python framework built on one architectural principle: cost is a first-class primitive of the discovery loop. CADAQUES separates the loop into two structural protocols, an Oracle that answers queries and a Driver that proposes them, and charges both evaluations and decisions against a common vector-valued budget spanning wall time, CPU hours, monetary cost, and language model tokens. An append-only ledger records, for each transaction, the cost declared before execution and the cost settled afterwards, making their discrepancy an observable property of the campaign. We evaluate the architecture by locating the critical temperature of the two-dimensional Ising model from noisy finite-size estimates against the exact thermodynamic-limit reference. In this noisy setting, strategies that concentrate around the best observed result can be misled by noise-induced peaks, whereas a schedule that explores with cheap low-fidelity queries and refines with higher-fidelity ones yields lower and less variable errors than high fidelity throughout, at the studied budget scale. Metering adds tens of microseconds per iteration, three orders of magnitude below the cheapest oracle query. The framework is MIT-licensed and archived at Zenodo (doi:10.5281/zenodo.21293589).

Weather forecasting offers an ideal testbed for artificial intelligence (AI) to learn complex, multi-scale physical systems. Traditional numerical weather prediction remains computationally costly for frequent regional updates, as high-resolution nests require intensive boundary coupling. We introduce Multi-Resolution Graph Neural Forecasting (MR-GNF), a lightweight, physics-aware model that performs short-term regional forecasts directly on an ellipsoidal, multi-scale graph of the Earth. The framework couples a 0.25° region of interest with a 0.5° context belt and 1.0° outer domain, enabling continuous cross-scale message passing without explicit nested boundaries. Its axial graph-attention network alternates vertical self-attention across pressure levels with horizontal graph attention across surface nodes, capturing implicit 3-D structure in just 1.6 M parameters. Trained on 40 years of ERA5 reanalysis (1980-2024), MR-GNF delivers stable +6 h to +24 h forecasts for near-surface temperature, wind, and precipitation over the UK-Ireland sector. Despite a total compute cost below 80 GPU-hours on a single RTX 6000 Ada, the model matches or exceeds heavier regional AI systems while preserving physical consistency across scales. These results demonstrate that graph-based neural operators can achieve trustworthy, high-resolution weather prediction at a fraction of NWP cost, opening a practical path toward AI-driven early-warning and renewable-energy forecasting systems. Project page and code: https://github.com/AndriiShchur/MR-GNF

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

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energy function and a thermodynamic state. Here we propose temperature-steerable flows (TSF) which are able to generate a family of probability densities parametrized by a choosable temperature parameter. TSFs can be embedded in generalized ensemble sampling frameworks to sample a physical system across multiple thermodynamic states.

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

Accurate net load forecasting is vital for energy planning, aiding decisions on trade and load distribution. However, assessing the performance of forecasting models across diverse input variables, like temperature and humidity, remains challenging, particularly for eliciting a high degree of trust in the model outcomes. In this context, there is a growing need for data-driven technological interventions to aid scientists in comprehending how models react to both noisy and clean input variables, thus shedding light on complex behaviors and fostering confidence in the outcomes. In this paper, we present Forte, a visual analytics-based application to explore deep probabilistic net load forecasting models across various input variables and understand the error rates for different scenarios. With carefully designed visual interventions, this web-based interface empowers scientists to derive insights about model performance by simulating diverse scenarios, facilitating an informed decision-making process. We discuss observations made using Forte and demonstrate the effectiveness of visualization techniques to provide valuable insights into the correlation between weather inputs and net load forecasts, ultimately advancing grid capabilities by improving trust in forecasting models.

The bio-inspired event camera has garnered extensive research attention in recent years, owing to its significant potential derived from its high dynamic range and low latency characteristics. Similar to the standard camera, the event camera requires precise intrinsic calibration to facilitate further high-level visual applications, such as pose estimation and mapping. While several calibration methods for event cameras have been proposed, most of them are either (i) engineering-driven, heavily relying on conventional image-based calibration pipelines, or (ii) inconvenient, requiring complex instrumentation. To this end, we propose an accurate and convenient intrinsic calibration method for event cameras, named eKalibr, which builds upon a carefully designed event-based circle grid pattern recognition algorithm. To extract target patterns from events, we perform event-based normal flow estimation to identify potential events generated by circle edges, and cluster them spatially. Subsequently, event clusters associated with the same grid circles are matched and grouped using normal flows, for subsequent time-varying ellipse estimation. Fitted ellipse centers are time-synchronized, for final grid pattern recognition. We conducted extensive experiments to evaluate the performance of eKalibr in terms of pattern extraction and intrinsic calibration. The implementation of eKalibr is open-sourced at (https://github.com/Unsigned-Long/eKalibr) to benefit the research community.

We present a neural network emulator to constrain the thermal parameters of the intergalactic medium (IGM) at 5.4z6.0 using the Lyman-displaystylealpha (Lydisplaystylealpha) forest flux auto-correlation function. Our auto-differentiable JAX-based framework accelerates the surrogate model generation process using approximately 100 sparsely sampled Nyx hydrodynamical simulations with varying combinations of thermal parameters, i.e., the temperature at mean density T_{{0}}, the slope of the temperaturedisplaystyle-density relation displaystylegamma, and the mean transmission flux langle{F}{rangle}. We show that this emulator has a typical accuracy of 1.0% across the specified redshift range. Bayesian inference of the IGM thermal parameters, incorporating emulator uncertainty propagation, is further expedited using NumPyro Hamiltonian Monte Carlo. We compare both the inference results and computational cost of our framework with the traditional nearest-neighbor interpolation approach applied to the same set of mock Lyalpha flux. By examining the credibility contours of the marginalized posteriors for T_{{0}},gamma,and{langle}{F}{rangle} obtained using the emulator, the statistical reliability of measurements is established through inference on 100 realistic mock data sets of the auto-correlation function.

The lack of freely available standardized datasets represents an aggravating factor during the development and testing the performance of novel computational techniques in exposure assessment and dosimetry research. This hinders progress as researchers are required to generate numerical data (field, power and temperature distribution) anew using simulation software for each exposure scenario. Other than being time consuming, this approach is highly susceptible to errors that occur during the configuration of the electromagnetic model. To address this issue, in this paper, the limited available data on the incident power density and resultant maximum temperature rise on the skin surface considering various steady-state exposure scenarios at 10-90 GHz have been statistically modeled. The synthetic data have been sampled from the fitted statistical multivariate distribution with respect to predetermined dosimetric constraints. We thus present a comprehensive and open-source dataset compiled of the high-fidelity numerical data considering various exposures to a realistic source. Furthermore, different surrogate models for predicting maximum temperature rise on the skin surface were fitted based on the synthetic dataset. All surrogate models were tested on the originally available data where satisfactory predictive performance has been demonstrated. A simple technique of combining quadratic polynomial and tensor-product spline surrogates, each operating on its own cluster of data, has achieved the lowest mean absolute error of 0.058 {\deg}C. Therefore, overall experimental results indicate the validity of the proposed synthetic dataset.

Infrared image super-resolution (IISR) under real-world conditions is a practically significant yet rarely addressed task. Pioneering works are often trained and evaluated on simulated datasets or neglect the intrinsic differences between infrared and visible imaging. In practice, however, real infrared images are affected by coupled optical and sensing degradations that jointly deteriorate both structural sharpness and thermal fidelity. To address these challenges, we propose Real-IISR, a unified autoregressive framework for real-world IISR that progressively reconstructs fine-grained thermal structures and clear backgrounds in a scale-by-scale manner via thermal-structural guided visual autoregression. Specifically, a Thermal-Structural Guidance module encodes thermal priors to mitigate the mismatch between thermal radiation and structural edges. Since non-uniform degradations typically induce quantization bias, Real-IISR adopts a Condition-Adaptive Codebook that dynamically modulates discrete representations based on degradation-aware thermal priors. Also, a Thermal Order Consistency Loss enforces a monotonic relation between temperature and pixel intensity, ensuring relative brightness order rather than absolute values to maintain physical consistency under spatial misalignment and thermal drift. We build FLIR-IISR, a real-world IISR dataset with paired LR-HR infrared images acquired via automated focus variation and motion-induced blur. Extensive experiments demonstrate the promising performance of Real-IISR, providing a unified foundation for real-world IISR and benchmarking. The dataset and code are available at: https://github.com/JZD151/Real-IISR.

We present AnyThermal, a thermal backbone that captures robust task-agnostic thermal features suitable for a variety of tasks such as cross-modal place recognition, thermal segmentation, and monocular depth estimation using thermal images. Existing thermal backbones that follow task-specific training from small-scale data result in utility limited to a specific environment and task. Unlike prior methods, AnyThermal can be used for a wide range of environments (indoor, aerial, off-road, urban) and tasks, all without task-specific training. Our key insight is to distill the feature representations from visual foundation models such as DINOv2 into a thermal encoder using thermal data from these multiple environments. To bridge the diversity gap of the existing RGB-Thermal datasets, we introduce the TartanRGBT platform, the first open-source data collection platform with synced RGB-Thermal image acquisition. We use this payload to collect the TartanRGBT dataset - a diverse and balanced dataset collected in 4 environments. We demonstrate the efficacy of AnyThermal and TartanRGBT, achieving state-of-the-art results with improvements of up to 36% across diverse environments and downstream tasks on existing datasets.

Thermal-infrared (TIR) hyperspectral imagery (HSI) provides critical scene information for various applications. However, its practical utility is severely limited by unique sensor degradations beyond the capabilities of existing restoration methods, which are ignorant of underlying thermal physics. Here, we propose HAIR (HADAR-based Image Restoration) as a physics-driven framework for ground-based TIR-HSI restoration. HAIR utilizes the HADAR rendering equation (HRE) and combines it with the atmospheric downwelling radiative transfer equation (RTE) to model TIR-HSI using temperature, emissivity, and texture (TeX) physical triplets. This physical model leads to a TeX decompose-synthesize strategy that guarantees physical consistency and spatio-spectral noise resilience, in stark contrast to existing approaches. Moreover, our framework uses a forward-modeled atmospheric downwelling reference, along with spectral smoothness of emissivity and blackbody radiation, to enable spectral calibration and generation that would otherwise be elusive. Our extensive experiments on the outdoor DARPA Invisible Headlights dataset and in-lab FTIR measurements show that HAIR consistently outperforms state-of-the-art methods across denoising, inpainting, spectral calibration, and spectral super-resolution, establishing a benchmark in objective accuracy and visual quality.

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on sub-sampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models, and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular energetics, and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine learning schemes, and will be beneficial to make data-driven predictions more reliable, and to facilitate training-set optimization and active-learning strategies.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

Bayesian predictive inference provides a principled framework for uncertainty quantification, data efficiency, and robust generalization. However, exact inference is often intractable, and scalable approximations may remain computationally expensive or require restrictive modeling assumptions that degrade predictive performance. Prior-Data Fitted and in-context models have recently emerged as an amortized alternative by learning to map datasets directly to predictive distributions, but existing approaches are tightly coupled to the support of the training prior and lack explicit mechanisms for adapting to new priors at test time, resulting in limited robustness under distribution shift. We introduce a multi-task in-context learning framework for amortized hierarchical Bayesian predictive inference that explicitly represents prior information as a prefix of in-context datasets. A transformer trained on sequences of prior and target tasks learns to adapt its predictions across families of priors. On a suite of evaluations with increasing difficulty, including out-of-meta-distribution priors and priors with high-dimensional latent structures, our method matches oracle Bayesian predictors while being orders of magnitude faster. We further demonstrate its practical relevance on a real-world spatiotemporal temperature prediction benchmark. Code is available at https://github.com/martianmartina/multi-task-bayesian-icl/.

Energy-based models (EBMs) implement inference as gradient descent on a learned Lyapunov function, yielding interpretable, structure-preserving alternatives to black-box neural ODEs and aligning naturally with physical AI. Yet their use in system identification remains limited, and existing architectures lack formal stability guarantees that globally preclude unstable modes. We address this gap by introducing an EBM framework for system identification with stable, dissipative, absorbing invariant dynamics. Unlike classical global Lyapunov stability, absorbing invariance expands the class of stability-preserving architectures, enabling more flexible and expressive EBMs. We extend EBM theory to nonsmooth activations by establishing negative energy dissipation via Clarke derivatives and deriving new conditions for radial unboundedness, exposing a stability-expressivity tradeoff in standard EBMs. To overcome this, we introduce a hybrid architecture with a dynamical visible layer and static hidden layers, prove absorbing invariance under mild assumptions, and show that these guarantees extend to port-Hamiltonian EBMs. Experiments on metric-deformed multi-well and ring systems validate the approach, showcasing how our hybrid EBM architecture combines expressivity with sound and provable safety guarantees by design.

Recently, Large Language Models (LLMs) have demonstrated outstanding performance across a wide range of downstream language tasks. Temperature sampling is a commonly used decoding strategy for LLMs' generation process. However, a fixed temperature parameter is used in most cases, which may not always be an optimal choice for balancing generation quality and diversity. In this paper, we propose an effective Entropy-based Dynamic Temperature (EDT) Sampling method, to achieve a more balanced performance in terms of both generation quality and diversity by dynamically selecting the temperature parameter. Additionally, we also show model performance and comprehensive analyses for 4 different generation benchmarks. Our experiments show that EDT significantly outperforms the existing strategies across different tasks.

Calibration measures and reliability diagrams are two fundamental tools for measuring and interpreting the calibration of probabilistic predictors. Calibration measures quantify the degree of miscalibration, and reliability diagrams visualize the structure of this miscalibration. However, the most common constructions of reliability diagrams and calibration measures -- binning and ECE -- both suffer from well-known flaws (e.g. discontinuity). We show that a simple modification fixes both constructions: first smooth the observations using an RBF kernel, then compute the Expected Calibration Error (ECE) of this smoothed function. We prove that with a careful choice of bandwidth, this method yields a calibration measure that is well-behaved in the sense of (B{\l}asiok, Gopalan, Hu, and Nakkiran 2023a) -- a consistent calibration measure. We call this measure the SmoothECE. Moreover, the reliability diagram obtained from this smoothed function visually encodes the SmoothECE, just as binned reliability diagrams encode the BinnedECE. We also provide a Python package with simple, hyperparameter-free methods for measuring and plotting calibration: `pip install relplot\`.

Similar to conventional video generation, current deep learning-based weather prediction frameworks often lack explicit physical constraints, leading to unphysical outputs that limit their reliability for operational forecasting. Among various physical processes requiring proper representation, radiation plays a fundamental role as it drives Earth's weather and climate systems. However, accurate simulation of radiative transfer processes remains challenging for traditional numerical weather prediction (NWP) models due to their inherent complexity and high computational costs. Here, we propose FuXi-RTM, a hybrid physics-guided deep learning framework designed to enhance weather forecast accuracy while enforcing physical consistency. FuXi-RTM integrates a primary forecasting model (FuXi) with a fixed deep learning-based radiative transfer model (DLRTM) surrogate that efficiently replaces conventional radiation parameterization schemes. This represents the first deep learning-based weather forecasting framework to explicitly incorporate physical process modeling. Evaluated over a comprehensive 5-year dataset, FuXi-RTM outperforms its unconstrained counterpart in 88.51% of 3320 variable and lead time combinations, with improvements in radiative flux predictions. By incorporating additional physical processes, FuXi-RTM paves the way for next-generation weather forecasting systems that are both accurate and physically consistent.

It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation. This is particularly relevant when a model is trained on a specialized dataset to predict a property of interest, and then applied to forecast the same property over samples having a completely different genesis. Indeed, the resulting biased model will likely produce unreliable predictions for many of those out-of-the-box samples. Neglecting such an aspect may hinder the AI-based discovery process, even when high quality, sufficiently large and highly reputable data sources are available. In this regard, with superconducting and thermoelectric materials as two prototypical case studies in the field of energy material discovery, we present and validate a new method (based on a classification strategy) capable of detecting, quantifying and circumventing the presence of cross-domain data bias.

The carbon footprint of any deployed Large Language Model (LLM) accumulates during inference, where repeated use of the model substantially exceeds the one-time cost of fine-tuning. Yet most efficiency interventions target either pre-training scale or post-hoc compression. We ask whether folding a calibrated, differentiable energy surrogate into the fine-tuning objective can produce inference behavior that gains task accuracy at zero or near-zero carbon cost, a break-even configuration. We propose a joint loss mechanism with a per-model carbon-emission parameter, a linear surrogate over parameter norm, FLOP proxy, and a memory proxy, fit from on-hardware energy profiling. We fine-tune three architecturally distinct families: Gemma-2 2B, Llama-3.1 8B, and Qwen-2.5 14B, and evaluate inference F1 and CO_2 emissions on three MMLU subjects: abstract algebra, philosophy, and formal logic. We discover from several outcomes that the carbon term behaves as either harmful interference or beneficial regularization depending on the task structure. We position calibrated carbon-aware fine-tuning as a lightweight, drop-in regularizer with a non-empty but model and task-dependent break-even region. This is an ongoing work, and we will release our codebase soon.

Thermal comfort inside buildings is a well-studied field where human judgment for thermal comfort is collected and may be used for automatic thermal comfort estimation. However, indoor scenarios are rather static in terms of thermal state changes and, thus, cannot be applied to dynamic conditions, e.g., inside a vehicle. In this work, we present our findings of a gap between building and in-vehicle scenarios regarding thermal comfort estimation. We provide evidence by comparing deep neural classifiers for thermal comfort estimation for indoor and in-vehicle conditions. Further, we introduce a temporal dataset for indoor predictions incorporating 31 input signals and self-labeled user ratings by 18 subjects in a self-built climatic chamber. For in-vehicle scenarios, we acquired a second dataset featuring human judgments from 20 subjects in a BMW 3 Series. Our experimental results indicate superior performance for estimations from time series data over single vector input. Leveraging modern machine learning architectures enables us to recognize human thermal comfort states and estimate future states automatically. We provide details on training a recurrent network-based classifier and perform an initial performance benchmark of the proposed dataset. Ultimately, we compare our collected dataset to publicly available thermal comfort datasets.

Energy is now a critical ML computing resource. While measuring energy consumption and observing trends is a valuable first step, accurately understanding and diagnosing why those differences occur is crucial for optimization. To that end, we begin by presenting a large-scale measurement study of inference time and energy across the generative AI landscape with 46 models, 7 tasks, and 1,858 different configurations on NVIDIA H100 and B200 GPUs. Our empirical findings span order-of-magnitude variations: LLM task type can lead to 25times energy differences, video generation sometimes consumes more than 100times the energy of images, and GPU utilization differences can result in 3--5times energy differences. Based on our observations, we present a framework for reasoning about the underlying mechanisms that govern time and energy consumption. The essence is that time and energy are determined by latent metrics like memory and utilization, which are in turn affected by various factors across the algorithm, software, and hardware layers. Our framework also extends directly to throughput per watt, a critical metric for power-constrained datacenters.

Generative Pre-trained Transformer (GPT) architectures are the most popular design for language modeling. Energy-based modeling is a different paradigm that views inference as a dynamical process operating on an energy landscape. We propose a minimal modification of the GPT setting to unify it with the EBM framework. The inference step of our model, which we call eNeRgy-GPT (NRGPT), is conceptualized as an exploration of the tokens on the energy landscape. We prove, and verify empirically, that under certain circumstances this exploration becomes gradient descent, although they don't necessarily lead to the best performing models. We demonstrate that our model performs well for simple language (Shakespeare dataset), algebraic ListOPS tasks, and richer settings such as OpenWebText language modeling. We also observe that our models may be more resistant to overfitting, doing so only during very long training.

Temperature-emissivity-texture (TeX) decomposition seeks to recover object heat state, material spectral response, and visible-like geometric texture from long-wave infrared hyperspectral imaging (LWIR HSI). Existing TeX pipelines are mainly scene-specific inverse solvers, and the lack of paired LWIR HSI-TeX supervision has limited learning-based decomposition. To address this gap, we introduce TeX-1500, a large-scale paired LWIR HSI-TeX dataset and benchmark for supervised HSI-to-TeX decomposition. TeX-1500 contains 1,522 calibrated real-scene pairs from DARPA Invisible Headlights (DARPA IH) pushbroom imagery and our FTIR acquisitions, covering five locations, four seasons, diverse acquisition times, heterogeneous wavelength layouts, and two sensor families. Each sample stores a calibrated valid-band radiance cube, calibrated wavelength positions, and aligned temperature, emissivity, and texture supervision constructed through a consistent restoration and TeX-construction protocol. We further provide TeX-UNet, a simple wavelength-aware baseline that maps calibrated HSI bands and wavelength positions to TeX fields. Experiments on the held-out DARPA IH pushbroom scenes and zero-/few-shot transfer to FTIR scenes show that TeX-1500 provides usable paired supervision and a measurable benchmark for data-driven physical-property-centered thermal perception.

The increasing accessibility of radiometric thermal imaging sensors for unmanned aerial vehicles (UAVs) offers significant potential for advancing AI-driven aerial wildfire management. Radiometric imaging provides per-pixel temperature estimates, a valuable improvement over non-radiometric data that requires irradiance measurements to be converted into visible images using RGB color palettes. Despite its benefits, this technology has been underutilized largely due to a lack of available data for researchers. This study addresses this gap by introducing methods for collecting and processing synchronized visual spectrum and radiometric thermal imagery using UAVs at prescribed fires. The included imagery processing pipeline drastically simplifies and partially automates each step from data collection to neural network input. Further, we present the FLAME 3 dataset, the first comprehensive collection of side-by-side visual spectrum and radiometric thermal imagery of wildland fires. Building on our previous FLAME 1 and FLAME 2 datasets, FLAME 3 includes radiometric thermal Tag Image File Format (TIFFs) and nadir thermal plots, providing a new data type and collection method. This dataset aims to spur a new generation of machine learning models utilizing radiometric thermal imagery, potentially trivializing tasks such as aerial wildfire detection, segmentation, and assessment. A single-burn subset of FLAME 3 for computer vision applications is available on Kaggle with the full 6 burn set available to readers upon request.

The state of the art for physical hazard prediction from weather and climate requires expensive km-scale numerical simulations driven by coarser resolution global inputs. Here, a generative diffusion architecture is explored for downscaling such global inputs to km-scale, as a cost-effective machine learning alternative. The model is trained to predict 2km data from a regional weather model over Taiwan, conditioned on a 25km global reanalysis. To address the large resolution ratio, different physics involved at different scales and prediction of channels beyond those in the input data, we employ a two-step approach where a UNet predicts the mean and a corrector diffusion (CorrDiff) model predicts the residual. CorrDiff exhibits encouraging skill in bulk MAE and CRPS scores. The predicted spectra and distributions from CorrDiff faithfully recover important power law relationships in the target data. Case studies of coherent weather phenomena show that CorrDiff can help sharpen wind and temperature gradients that co-locate with intense rainfall in cold front, and can help intensify typhoons and synthesize rain band structures. Calibration of model uncertainty remains challenging. The prospect of unifying methods like CorrDiff with coarser resolution global weather models implies a potential for global-to-regional multi-scale machine learning simulation.

We reinterpret the final Large Language Model (LLM) softmax classifier as an Energy-Based Model (EBM), decomposing the sequence-to-sequence probability chain into multiple interacting EBMs at inference. This principled approach allows us to track "energy spills" during decoding, which we empirically show correlate with factual errors, biases, and failures. Similar to Orgad et al. (2025), our method localizes the exact answer token and subsequently tests for hallucinations. Crucially, however, we achieve this without requiring trained probe classifiers or activation ablations. Instead, we introduce two completely training-free metrics derived directly from output logits: spilled energy, which captures the discrepancy between energy values across consecutive generation steps that should theoretically match, and marginalized energy, which is measurable at a single step. Evaluated on nine benchmarks across state-of-the-art LLMs (including LLaMA, Mistral, and Gemma) and on synthetic algebraic operations (Qwen3), our approach demonstrates robust, competitive hallucination detection and cross-task generalization. Notably, these results hold for both pretrained and instruction-tuned variants without introducing any training overhead. Code available at: github.com/OmnAI-Lab/spilled-energy

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

Studying low-likelihood high-impact extreme weather events in a warming world is a significant and challenging task for current ensemble forecasting systems. While these systems presently use up to 100 members, larger ensembles could enrich the sampling of internal variability. They may capture the long tails associated with climate hazards better than traditional ensemble sizes. Due to computational constraints, it is infeasible to generate huge ensembles (comprised of 1,000-10,000 members) with traditional, physics-based numerical models. In this two-part paper, we replace traditional numerical simulations with machine learning (ML) to generate hindcasts of huge ensembles. In Part I, we construct an ensemble weather forecasting system based on Spherical Fourier Neural Operators (SFNO), and we discuss important design decisions for constructing such an ensemble. The ensemble represents model uncertainty through perturbed-parameter techniques, and it represents initial condition uncertainty through bred vectors, which sample the fastest growing modes of the forecast. Using the European Centre for Medium-Range Weather Forecasts Integrated Forecasting System (IFS) as a baseline, we develop an evaluation pipeline composed of mean, spectral, and extreme diagnostics. Using large-scale, distributed SFNOs with 1.1 billion learned parameters, we achieve calibrated probabilistic forecasts. As the trajectories of the individual members diverge, the ML ensemble mean spectra degrade with lead time, consistent with physical expectations. However, the individual ensemble members' spectra stay constant with lead time. Therefore, these members simulate realistic weather states, and the ML ensemble thus passes a crucial spectral test in the literature. The IFS and ML ensembles have similar Extreme Forecast Indices, and we show that the ML extreme weather forecasts are reliable and discriminating.

Temperature scaling is a popular technique for tuning the sharpness of a model distribution. It is used extensively for sampling likely generations and calibrating model uncertainty, and even features as a controllable parameter to many large language models in deployment. However, autoregressive models rely on myopic temperature scaling that greedily optimizes the next token. To address this, we propose Long Horizon Temperature Scaling (LHTS), a novel approach for sampling from temperature-scaled joint distributions. LHTS is compatible with all likelihood-based models, and optimizes for the long-horizon likelihood of samples. We derive a temperature-dependent LHTS objective, and show that fine-tuning a model on a range of temperatures produces a single model capable of generation with a controllable long-horizon temperature parameter. We experiment with LHTS on image diffusion models and character/language autoregressive models, demonstrating advantages over myopic temperature scaling in likelihood and sample quality, and showing improvements in accuracy on a multiple choice analogy task by 10%.

We introduce a framework for calibrating machine learning models so that their predictions satisfy explicit, finite-sample statistical guarantees. Our calibration algorithms work with any underlying model and (unknown) data-generating distribution and do not require model refitting. The framework addresses, among other examples, false discovery rate control in multi-label classification, intersection-over-union control in instance segmentation, and the simultaneous control of the type-1 error of outlier detection and confidence set coverage in classification or regression. Our main insight is to reframe the risk-control problem as multiple hypothesis testing, enabling techniques and mathematical arguments different from those in the previous literature. We use the framework to provide new calibration methods for several core machine learning tasks, with detailed worked examples in computer vision and tabular medical data.

The fusion of LiDARs and cameras has been increasingly adopted in autonomous driving for perception tasks. The performance of such fusion-based algorithms largely depends on the accuracy of sensor calibration, which is challenging due to the difficulty of identifying common features across different data modalities. Previously, many calibration methods involved specific targets and/or manual intervention, which has proven to be cumbersome and costly. Learning-based online calibration methods have been proposed, but their performance is barely satisfactory in most cases. These methods usually suffer from issues such as sparse feature maps, unreliable cross-modality association, inaccurate calibration parameter regression, etc. In this paper, to address these issues, we propose CalibFormer, an end-to-end network for automatic LiDAR-camera calibration. We aggregate multiple layers of camera and LiDAR image features to achieve high-resolution representations. A multi-head correlation module is utilized to identify correlations between features more accurately. Lastly, we employ transformer architectures to estimate accurate calibration parameters from the correlation information. Our method achieved a mean translation error of 0.8751 cm and a mean rotation error of 0.0562 ^{circ} on the KITTI dataset, surpassing existing state-of-the-art methods and demonstrating strong robustness, accuracy, and generalization capabilities.

Thermal imaging is resilient to adverse conditions, such as intense illumination, low-light operation, and fog, and can therefore mitigate odometry degradation when visible-spectrum imagery becomes unreliable. Nevertheless, most thermal cameras employ automatic gain control (AGC), and thermal images often present low global contrast despite containing informative edge structures. These characteristics undermine brightness constancy and cause conventional optical flow tracking-based odometry pipelines that fundamentally rely on the brightness constancy assumption across consecutive frames. To address these issues, we propose a general LiDAR-Inertial-Thermal SLAM system that accommodates both visible-light and thermal cameras. PL-LIT combines an online photometric calibration module with a deep neural network for point-line feature extraction, enabling more stable and repeatable thermal tracking. For state estimation, we design a tightly coupled LiDAR-Inertial-Thermal formulation within an Error-State Iterated Kalman Filter (ESIKF). We further introduce a line-feature constraint scheme ensuring the reliability of geometric constraints across varying thermal appearances. In addition, PL-LIT builds a probabilistic thermal-intensity voxel map, which supports real-time thermal anomaly detection. Extensive experiments demonstrate that PL-LIT exhibits generality and robustness in visible-light environments, achieves state-of-the-art performance on long-range thermal infrared datasets, and provides practical safety inspection functionality based on thermographic mapping.

The temperature parameter plays a profound role during training and/or inference with large foundation models (LFMs) such as large language models (LLMs) and CLIP models. Particularly, it adjusts the logits in the softmax function in LLMs, which is crucial for next token generation, and it scales the similarities in the contrastive loss for training CLIP models. A significant question remains: Is it viable to learn a neural network to predict a personalized temperature of any input data for enhancing LFMs"? In this paper, we present a principled framework for learning a small yet generalizable temperature prediction network (TempNet) to improve LFMs. Our solution is composed of a novel learning framework with a robust loss underpinned by constrained distributionally robust optimization (DRO), and a properly designed TempNet with theoretical inspiration. TempNet can be trained together with a large foundation model from scratch or learned separately given a pretrained foundation model. It is not only useful for predicting personalized temperature to promote the training of LFMs but also generalizable and transferable to new tasks. Our experiments on LLMs and CLIP models demonstrate that TempNet greatly improves the performance of existing solutions or models, e.g. Table 1. The code to reproduce the experimental results in this paper can be found at https://github.com/zhqiu/TempNet.

Non-Intrusive Load Monitoring (NILM) offers a cost-effective method to obtain fine-grained appliance-level energy consumption in smart homes and building applications. However, the increasing adoption of behind-the-meter (BTM) energy sources such as solar panels and battery storage poses new challenges for conventional NILM methods that rely solely on at-the-meter data. The energy injected from the BTM sources can obscure the power signatures of individual appliances, leading to a significant decrease in NILM performance. To address this challenge, we present DualNILM, a deep multi-task learning framework designed for the dual tasks of appliance state recognition and injected energy identification. Using a Transformer-based architecture that integrates sequence-to-point and sequence-to-sequence strategies, DualNILM effectively captures multiscale temporal dependencies in the aggregate power consumption patterns, allowing for accurate appliance state recognition and energy injection identification. Extensive evaluation on self-collected and synthesized datasets demonstrates that DualNILM maintains an excellent performance for dual tasks in NILM, much outperforming conventional methods. Our work underscores the framework's potential for robust energy disaggregation in modern energy systems with renewable penetration. Synthetic photovoltaic augmented datasets with realistic injection simulation methodology are open-sourced at https://github.com/MathAdventurer/PV-Augmented-NILM-Datasets.

Existing ML-based atmospheric models are not suitable for climate prediction, which requires long-term stability and physical consistency. We present ACE (AI2 Climate Emulator), a 200M-parameter, autoregressive machine learning emulator of an existing comprehensive 100-km resolution global atmospheric model. The formulation of ACE allows evaluation of physical laws such as the conservation of mass and moisture. The emulator is stable for 100 years, nearly conserves column moisture without explicit constraints and faithfully reproduces the reference model's climate, outperforming a challenging baseline on over 90% of tracked variables. ACE requires nearly 100x less wall clock time and is 100x more energy efficient than the reference model using typically available resources. Without fine-tuning, ACE can stably generalize to a previously unseen historical sea surface temperature dataset.

Steady-state electrothermal systems involve strongly coupled heat transfer, fluid flow, and electric-potential transport, creating severe numerical challenges for standard physics-informed neural networks (PINNs) due to stark disparities in gradient scales and residual stiffnesses across the physical fields. To resolve these multiphysics bottlenecks, we introduce a Long Short-Term Memory PINN (LSTM-PINN) framework that utilizes a depth-recursive memory mechanism to preserve long-range spatial feature dependencies and maintain strict cross-field consistency. The proposed architecture is rigorously evaluated against conventional and attention-based networks across a unified five-field formulation encompassing four complex convective and drag regimes: Boussinesq electrothermal flow, drift-potential gauge-constrained transport, strong buoyancy-coupled convection, and Brinkman--Forchheimer drift. Quantitative and visual analyses demonstrate that LSTM-PINN successfully suppresses non-physical artifacts and structural distortions, yielding the highest thermodynamic fidelity and consistently outperforming state-of-the-art baselines in global error metrics. Ultimately, this memory-enhanced approach provides a highly robust and accurate computational baseline for capturing localized boundary layers and complex energy-momentum feedback in advanced electrothermal energy systems.

Quantifying the uncertainty of predictions made by large language models (LLMs) in binary text classification tasks remains a challenge. Calibration, in the context of LLMs, refers to the alignment between the model's predicted probabilities and the actual correctness of its predictions. A well-calibrated model should produce probabilities that accurately reflect the likelihood of its predictions being correct. We propose a novel approach that utilizes the inductive Venn--Abers predictor (IVAP) to calibrate the probabilities associated with the output tokens corresponding to the binary labels. Our experiments on the BoolQ dataset using the Llama 2 model demonstrate that IVAP consistently outperforms the commonly used temperature scaling method for various label token choices, achieving well-calibrated probabilities while maintaining high predictive quality. Our findings contribute to the understanding of calibration techniques for LLMs and provide a practical solution for obtaining reliable uncertainty estimates in binary question answering tasks, enhancing the interpretability and trustworthiness of LLM predictions.

Industrial Non-Intrusive Load Monitoring (NILM) is limited by the scarcity of high-quality datasets and the complex variability of industrial energy consumption patterns. To address data scarcity and privacy issues, we introduce the Synthetic Industrial Dataset for Energy Disaggregation (SIDED), an open-source dataset generated using Digital Twin simulations. SIDED includes three types of industrial facilities across three different geographic locations, capturing diverse appliance behaviors, weather conditions, and load profiles. We also propose the Appliance-Modulated Data Augmentation (AMDA) method, a computationally efficient technique that enhances NILM model generalization by intelligently scaling appliance power contributions based on their relative impact. We show in experiments that NILM models trained with AMDA-augmented data significantly improve the disaggregation of energy consumption of complex industrial appliances like combined heat and power systems. Specifically, in our out-of-sample scenarios, models trained with AMDA achieved a Normalized Disaggregation Error of 0.093, outperforming models trained without data augmentation (0.451) and those trained with random data augmentation (0.290). Data distribution analyses confirm that AMDA effectively aligns training and test data distributions, enhancing model generalization.

Driver observation models are rarely deployed under perfect conditions. In practice, illumination, camera placement and type differ from the ones present during training and unforeseen behaviours may occur at any time. While observing the human behind the steering wheel leads to more intuitive human-vehicle-interaction and safer driving, it requires recognition algorithms which do not only predict the correct driver state, but also determine their prediction quality through realistic and interpretable confidence measures. Reliable uncertainty estimates are crucial for building trust and are a serious obstacle for deploying activity recognition networks in real driving systems. In this work, we for the first time examine how well the confidence values of modern driver observation models indeed match the probability of the correct outcome and show that raw neural network-based approaches tend to significantly overestimate their prediction quality. To correct this misalignment between the confidence values and the actual uncertainty, we consider two strategies. First, we enhance two activity recognition models often used for driver observation with temperature scaling-an off-the-shelf method for confidence calibration in image classification. Then, we introduce Calibrated Action Recognition with Input Guidance (CARING)-a novel approach leveraging an additional neural network to learn scaling the confidences depending on the video representation. Extensive experiments on the Drive&Act dataset demonstrate that both strategies drastically improve the quality of model confidences, while our CARING model out-performs both, the original architectures and their temperature scaling enhancement, leading to best uncertainty estimates.

Most existing distillation methods ignore the flexible role of the temperature in the loss function and fix it as a hyper-parameter that can be decided by an inefficient grid search. In general, the temperature controls the discrepancy between two distributions and can faithfully determine the difficulty level of the distillation task. Keeping a constant temperature, i.e., a fixed level of task difficulty, is usually sub-optimal for a growing student during its progressive learning stages. In this paper, we propose a simple curriculum-based technique, termed Curriculum Temperature for Knowledge Distillation (CTKD), which controls the task difficulty level during the student's learning career through a dynamic and learnable temperature. Specifically, following an easy-to-hard curriculum, we gradually increase the distillation loss w.r.t. the temperature, leading to increased distillation difficulty in an adversarial manner. As an easy-to-use plug-in technique, CTKD can be seamlessly integrated into existing knowledge distillation frameworks and brings general improvements at a negligible additional computation cost. Extensive experiments on CIFAR-100, ImageNet-2012, and MS-COCO demonstrate the effectiveness of our method. Our code is available at https://github.com/zhengli97/CTKD.

During language model decoding, it is known that using higher temperature sampling gives more creative responses, while lower temperatures are more factually accurate. However, such models are commonly applied to general instruction following, which involves both creative and fact seeking tasks, using a single fixed temperature across all examples and tokens. In this work, we introduce Adaptive Decoding, a layer added to the model to select the sampling temperature dynamically at inference time, at either the token or example level, in order to optimize performance. To learn its parameters we introduce Latent Preference Optimization (LPO) a general approach to train discrete latent variables such as choices of temperature. Our method outperforms all fixed decoding temperatures across a range of tasks that require different temperatures, including UltraFeedback, Creative Story Writing, and GSM8K.

Net load forecasting is crucial for energy planning and facilitating informed decision-making regarding trade and load distributions. However, evaluating forecasting models' performance against benchmark models remains challenging, thereby impeding experts' trust in the model's performance. In this context, there is a demand for technological interventions that allow scientists to compare models across various timeframes and solar penetration levels. This paper introduces a visual analytics-based application designed to compare the performance of deep-learning-based net load forecasting models with other models for probabilistic net load forecasting. This application employs carefully selected visual analytic interventions, enabling users to discern differences in model performance across different solar penetration levels, dataset resolutions, and hours of the day over multiple months. We also present observations made using our application through a case study, demonstrating the effectiveness of visualizations in aiding scientists in making informed decisions and enhancing trust in net load forecasting models.

Accurate and efficient detector simulation is essential for modern collider experiments. To reduce the high computational cost, various fast machine learning surrogate models have been proposed. Traditional surrogate models for calorimeter shower modeling train separate networks for each particle species, limiting scalability and reuse. We introduce AllShowers, a unified generative model that simulates calorimeter showers across multiple particle types using a single generative model. AllShowers is a continuous normalizing flow model with a Transformer architecture, enabling it to generate complex spatial and energy correlations in variable-length point cloud representations of showers. Trained on a diverse dataset of simulated showers in the highly granular ILD detector, the model demonstrates the ability to generate realistic showers for electrons, photons, and charged and neutral hadrons across a wide range of incident energies and angles without retraining. In addition to unifying shower generation for multiple particle types, AllShowers surpasses the fidelity of previous single-particle-type models for hadronic showers. Key innovations include the use of a layer embedding, allowing the model to learn all relevant calorimeter layer properties; a custom attention masking scheme to reduce computational demands and introduce a helpful inductive bias; and a shower- and layer-wise optimal transport mapping to improve training convergence and sample quality. AllShowers marks a significant step towards a universal model for calorimeter shower simulations in collider experiments.

LLMs have transformed NLP, yet deploying them on edge devices poses great carbon challenges. Prior estimators remain incomplete, neglecting peripheral energy use, distinct prefill/decode behaviors, and SoC design complexity. This paper presents CO2-Meter, a unified framework for estimating operational and embodied carbon in LLM edge inference. Contributions include: (1) equation-based peripheral energy models and datasets; (2) a GNN-based predictor with phase-specific LLM energy data; (3) a unit-level embodied carbon model for SoC bottleneck analysis; and (4) validation showing superior accuracy over prior methods. Case studies show CO2-Meter's effectiveness in identifying carbon hotspots and guiding sustainable LLM design on edge platforms. Source code: https://github.com/fuzhenxiao/CO2-Meter

Although Neural Radiance Fields (NeRFs) have markedly improved novel view synthesis, accurate uncertainty quantification in their image predictions remains an open problem. The prevailing methods for estimating uncertainty, including the state-of-the-art Density-aware NeRF Ensembles (DANE) [29], quantify uncertainty without calibration. This frequently leads to over- or under-confidence in image predictions, which can undermine their real-world applications. In this paper, we propose a method which, for the first time, achieves calibrated uncertainties for NeRFs. To accomplish this, we overcome a significant challenge in adapting existing calibration techniques to NeRFs: a need to hold out ground truth images from the target scene, reducing the number of images left to train the NeRF. This issue is particularly problematic in sparse-view settings, where we can operate with as few as three images. To address this, we introduce the concept of a meta-calibrator that performs uncertainty calibration for NeRFs with a single forward pass without the need for holding out any images from the target scene. Our meta-calibrator is a neural network that takes as input the NeRF images and uncalibrated uncertainty maps and outputs a scene-specific calibration curve that corrects the NeRF's uncalibrated uncertainties. We show that the meta-calibrator can generalize on unseen scenes and achieves well-calibrated and state-of-the-art uncertainty for NeRFs, significantly beating DANE and other approaches. This opens opportunities to improve applications that rely on accurate NeRF uncertainty estimates such as next-best view planning and potentially more trustworthy image reconstruction for medical diagnosis. The code is available at https://niki-amini-naieni.github.io/instantcalibration.github.io/.

As LLM-based judges become integral to industry applications, obtaining well-calibrated uncertainty estimates efficiently has become critical for production deployment. However, existing techniques, such as verbalized confidence and multi-generation methods, are often either poorly calibrated or computationally expensive. We introduce linear probes trained with a Brier score-based loss to provide calibrated uncertainty estimates from reasoning judges' hidden states, requiring no additional model training. We evaluate our approach on both objective tasks (reasoning, mathematics, factuality, coding) and subjective human preference judgments. Our results demonstrate that probes achieve superior calibration compared to existing methods with approx10x computational savings, generalize robustly to unseen evaluation domains, and deliver higher accuracy on high-confidence predictions. However, probes produce conservative estimates that underperform on easier datasets but may benefit safety-critical deployments prioritizing low false-positive rates. Overall, our work demonstrates that interpretability-based uncertainty estimation provides a practical and scalable plug-and-play solution for LLM judges in production.

Accurate air quality forecasting is crucial for protecting public health and guiding environmental policy, yet it remains challenging due to nonlinear spatiotemporal dynamics, wind-driven transport, and distribution shifts across regions. Physics-based models are interpretable but computationally expensive and often rely on restrictive assumptions, whereas purely data-driven models can be accurate but may lack robustness and calibrated uncertainty. To address these limitations, we propose Neural Dynamic Diffusion-Advection Fields (NeuroDDAF), a physics-informed forecasting framework that unifies neural representation learning with open-system transport modeling. NeuroDDAF integrates (i) a GRU-Graph Attention encoder to capture temporal dynamics and wind-aware spatial interactions, (ii) a Fourier-domain diffusion-advection module with learnable residuals, (iii) a wind-modulated latent Neural ODE to model continuous-time evolution under time-varying connectivity, and (iv) an evidential fusion mechanism that adaptively combines physics-guided and neural forecasts while quantifying uncertainty. Experiments on four urban datasets (Beijing, Shenzhen, Tianjin, and Ancona) across 1-3 day horizons show that NeuroDDAF consistently outperforms strong baselines, including AirPhyNet, achieving up to 9.7% reduction in RMSE and 9.4% reduction in MAE on long-term forecasts. On the Beijing dataset, NeuroDDAF attains an RMSE of 41.63 μg/m^3 for 1-day prediction and 48.88 μg/m^3 for 3-day prediction, representing the best performance among all compared methods. In addition, NeuroDDAF improves cross-city generalization and yields well-calibrated uncertainty estimates, as confirmed by ensemble variance analysis and case studies under varying wind conditions.

Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.

Neural networks trained on distilled data often produce over-confident output and require correction by calibration methods. Existing calibration methods such as temperature scaling and mixup work well for networks trained on original large-scale data. However, we find that these methods fail to calibrate networks trained on data distilled from large source datasets. In this paper, we show that distilled data lead to networks that are not calibratable due to (i) a more concentrated distribution of the maximum logits and (ii) the loss of information that is semantically meaningful but unrelated to classification tasks. To address this problem, we propose Masked Temperature Scaling (MTS) and Masked Distillation Training (MDT) which mitigate the limitations of distilled data and achieve better calibration results while maintaining the efficiency of dataset distillation.

Accurate particle shower simulation remains a critical computational bottleneck for high-energy physics. Traditional Monte Carlo methods, such as Geant4, are computationally prohibitive, while existing machine learning surrogates are tied to specific detector geometries and require complete retraining for each design change or alternative detector. We present a transfer learning framework for generative calorimeter simulation models that enables adaptation across diverse geometries with high data efficiency. Using point cloud representations and pre-training on the International Large Detector detector, our approach handles new configurations without re-voxelizing showers for each geometry. On the CaloChallenge dataset, transfer learning with only 100 target-domain samples achieves a 44% improvement on the geometric mean of Wasserstein distance over training from scratch. Parameter-efficient fine-tuning with bias-only adaptation achieves competitive performance while updating only 17% of model parameters. Our analysis provides insight into adaptation mechanisms for particle shower development, establishing a baseline for future progress of point cloud approaches in calorimeter simulation.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Probabilistic weather forecasting requires not only accurate trajectories, but calibrated distributions over plausible atmospheric futures. Recent data-driven systems have achieved remarkable deterministic skill, and diffusion-based ensemble forecasters have substantially improved sample realism and uncertainty quantification. However, their inference cost scales with forecast horizon, ensemble size, and the number of denoising steps required for each transition, making large operational ensembles expensive. To address this, we present Tyche, a one-step conditional flow model for efficient probabilistic weather forecasting. Tyche models the conditional forecast distribution with a destination-aware average-velocity flow that maps Gaussian noise directly to future weather states in a single function evaluation (1-NFE). To make this one-step transport learnable in high-dimensional geophysical fields, we derive a JVP-regularized rectification objective that enforces temporal self-consistency across source and destination flow timesteps without explicitly forming Jacobians. The transport field is parameterized by an isotropic Swin-style transformer that preserves fine-scale spatial structure while remaining scalable on global grids. To improve ensemble reliability under autoregressive forecasting, we further introduce a rollout-based finetuning stage with curriculum CRPS calibration supervision. Experiments on ERA5 at 1.5^circ and 6-hour resolution show that our Tyche, using merely a single NFE, matches or exceeds the forecast skill and calibration of state-of-the-art multi-step generative baselines and the operational ECMWF IFS ensemble.

We review the AIM 2020 challenge on virtual image relighting and illumination estimation. This paper presents the novel VIDIT dataset used in the challenge and the different proposed solutions and final evaluation results over the 3 challenge tracks. The first track considered one-to-one relighting; the objective was to relight an input photo of a scene with a different color temperature and illuminant orientation (i.e., light source position). The goal of the second track was to estimate illumination settings, namely the color temperature and orientation, from a given image. Lastly, the third track dealt with any-to-any relighting, thus a generalization of the first track. The target color temperature and orientation, rather than being pre-determined, are instead given by a guide image. Participants were allowed to make use of their track 1 and 2 solutions for track 3. The tracks had 94, 52, and 56 registered participants, respectively, leading to 20 confirmed submissions in the final competition stage.

We propose Neural Field Thermal Tomography (NeFTY), a differentiable physics framework for the quantitative 3D reconstruction of material properties from transient surface temperature measurements. While traditional thermography relies on pixel-wise 1D approximations that neglect lateral diffusion, and soft-constrained Physics-Informed Neural Networks (PINNs) often fail in transient diffusion scenarios due to gradient stiffness, NeFTY parameterizes the 3D diffusivity field as a continuous neural field optimized through a rigorous numerical solver. By leveraging a differentiable physics solver, our approach enforces thermodynamic laws as hard constraints while maintaining the memory efficiency required for high-resolution 3D tomography. Our discretize-then-optimize paradigm effectively mitigates the spectral bias and ill-posedness inherent in inverse heat conduction, enabling the recovery of subsurface defects at arbitrary scales. Experimental validation on synthetic data demonstrates that NeFTY significantly improves the accuracy of subsurface defect localization over baselines. Additional details at https://cab-lab-princeton.github.io/nefty/

Urban Building Energy Modeling plays a critical role in achieving the United Nations' Sustainable Development Goals 7 and 11. Although existing studies based on satellite imagery and deep learning have achieved remarkable progress, many challenges exist: most existing studies are inherently predictive, failing to reflect the generative nature of urban planning; although generative AI and diffusion models have seen explosive growth in satellite imagery, they lack the urban functional generation (e.g., energy layer); third, aligned high-quality high-resolution building energy data with satellite imagery is limited and scarce. Here we propose SENSE (Satellite-based ENergy Synthesis for Sustainable Environment), a unified generative UBEM framework that jointly synthesizes realistic urban satellite imagery and aligned high-quality building energy consumption and height maps. By conditioning on road networks and urban density metrics, SENSE, based on a controllable diffusion model, leverages the knowledge learned by large vision models to generate urban building energy consumption and height information (annotations) in the latent space. Experiments across four cities (New York City, Boston, Lyon, Busan) demonstrate that SENSE achieves high visual fidelity and strong physical consistency, satisfying the ASHRAE standard metric. Experiments demonstrate that SENSE can generate enough annotated synthetic data using less than 20% labeled energy data, boosting downstream prediction performance by 10% IoU. Compared to SOTA urban energy prediction methods, SENSE significantly reduced prediction error (reduced 3%-11% NMBE and 1%-9% CVRMSE). This study offers an energy-efficiency urban planning and physical generation solution for urban science, energy science and building science. The dataset and code: https://huggingface.co/datasets/skl24/MUSE and https://github.com/kailaisun/GenAI4Urban-Energy/.

Large reasoning models (LRMs) improve complex problem-solving by generating long intermediate reasoning traces, but this substantially increases inference costs. NVFP4 inference offers a promising approach to reduce both computational and memory costs through hardware-supported low-precision execution. However, directly applying NVFP4 to LRMs introduces two practical limitations: reasoning accuracy degrades under quantization, and existing NVFP4 kernels do not fully realize latency benefits in small-batch autoregressive decoding. In this work, we analyze the effect of NVFP4 quantization on token-level uncertainty during reasoning. We show that quantization increases incorrect sampling at low-entropy symbolic tokens, while causing over-concentration on a small set of tokens in high-uncertainty reasoning steps. Based on this observation, we propose ReSET, a reasoning-step entropy-based temperature-scaling method that estimates step-level uncertainty online and adapts the decoding temperature using both token-level and step-level entropy signals. To address the latency gap, we further design a CUDA-core small-M NVFP4 kernel for latency-critical autoregressive decoding. Across reasoning benchmarks and model scales, ReSET improves NVFP4 reasoning accuracy by up to sim!2 points over the NVFP4 baseline. Our CUDA-core small-M kernel further improves latency-critical decoding, delivering up to 2.5!times kernel-level speedup over NVFP4 vLLM and approximately 2!times end-to-end decoding speedup over BF16. Code is available at https://github.com/aiha-lab/ReSET.

With the success of machine learning (ML) applied to climate reaching further every day, emulators have begun to show promise not only for weather but for multi-year time scales in the atmosphere. Similar work for the ocean remains nascent, with state-of-the-art limited to models running for shorter time scales or only for regions of the globe. In this work, we demonstrate high-skill global emulation for surface ocean fields over 5-8 years of model rollout, accurately representing modes of variability for two different ML architectures (ConvNext and Transformers). In addition, we address the outstanding question of generalization, an essential consideration if the end-use of emulation is to model warming scenarios outside of the model training data. We show that 1) generalization is not an intrinsic feature of a data-driven emulator, 2) fine-tuning the emulator on only small amounts of additional data from a distribution similar to the test set can enable the emulator to perform well in a warmed climate, and 3) the forced emulators are robust to noise in the forcing.

Monitoring deforestation-driven carbon emissions requires both spatially explicit and temporally continuous estimates of aboveground biomass density (AGBD) with calibrated uncertainty. NASA's Global Ecosystem Dynamics Investigation (GEDI) provides reliable LIDAR-derived AGBD, but its orbital sampling causes irregular spatiotemporal coverage, and occasional operational interruptions, including a 13-month hibernation from March 2023 to April 2024, leave extended gaps in the observational record. Prior work has used machine learning approaches to fill GEDI's spatial gaps using satellite-derived features, but temporal interpolation of biomass through unobserved periods, particularly across active disturbance events, remains largely unaddressed. Moreover, standard ensemble methods for biomass mapping have been shown to produce systematically miscalibrated prediction intervals. To address these gaps, we extend the Attentive Neural Process (ANP) framework, previously applied to spatial biomass interpolation, to jointly sparse spatiotemporal settings using geospatial foundation model embeddings. We treat space and time symmetrically, empirically validating a form of space-for-time substitution in which observations from nearby locations at other times inform predictions at held-out periods. Our results demonstrate that the ANP produces well-calibrated uncertainty estimates across disturbance regimes, supporting its use in Measurement, Reporting, and Verification (MRV) applications that require reliable uncertainty quantification for forest carbon accounting.

Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a Boltzmann generator built on discrete flow matching, specifically tailored for systems with discrete phase-space coordinates (e.g., the Ising model or crystalline compounds). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead. In addition, the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate the effectiveness of our approach on the 2D Ising model, showing efficient and reliable free energy sampling. This framework provides a scalable and computationally efficient solution for discrete coordinate systems and can be extended to sample the alchemical degrees of freedom in crystalline compounds.

Detecting and attributing temperature increases due to climate change is crucial for understanding global warming and guiding adaptation strategies. The complexity of distinguishing human-induced climate signals from natural variability has challenged traditional detection and attribution (D&A) approaches, which seek to identify specific "fingerprints" in climate response variables. Deep learning offers potential for discerning these complex patterns in expansive spatial datasets. However, lack of standard protocols has hindered consistent comparisons across studies. We introduce ClimDetect, a standardized dataset of over 816k daily climate snapshots, designed to enhance model accuracy in identifying climate change signals. ClimDetect integrates various input and target variables used in past research, ensuring comparability and consistency. We also explore the application of vision transformers (ViT) to climate data, a novel and modernizing approach in this context. Our open-access data and code serve as a benchmark for advancing climate science through improved model evaluations. ClimDetect is publicly accessible via Huggingface dataet respository at: https://huggingface.co/datasets/ClimDetect/ClimDetect.

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reverse mapping by using the coarse-grained structure as a conditional input. We apply our method to a challenging condensed-phase polymeric system. We observe that the model trained in a melt has remarkable transferability to the crystalline phase. The combination of data-driven and physics-based aspects of our architecture help reach temperature transferability with only limited training data.

The solar wind speed at Earth is one of the most important parameters regarding the effects of space weather on society. Thus far, most approaches for predicting the solar wind speed produce a single-value time series without uncertainty, or utilize ensemble methods which require custom calibration development. In this study, a method is developed that produces calibrated probabilistic forecasts of the solar wind speed using skew normal distributions and a novel extension of analog ensembles. In our extension, the single-value predictions from a baseline model of the next Δt days are used along with Δwindow hours of recent observations and single-value predictions to create a forecasting scenario vector that is compared against a historical database for outcomes. The baseline model used is the combined Air Force Data Assimilative Photospheric Flux Transport-Wang Sheeley Arge (ADAPT-WSA) model and the WSA point parcel simulation, but the method is directly applicable to other deterministic models including components such as Enlil or the Heliospheric Upwind Extrapolation with time dependence model (HUXt). The approach works notably well on the benchmark of whether observations fall within the p^{th} percentile p% of the time (for p between 0 and 100). Falling back on the mean or median of the predicted distribution as a non-probabilistic prediction yields a direct improvement in root-mean-square error (RMSE) over the original WSA point parcel simulation, and is shown to beat approx 1 solar rotation recurrence for 1-5 day ahead forecasts.

Dimensionality reduction is critical for deploying dense retrieval systems at scale, yet mainstream post-hoc methods face a fundamental trade-off: principal component analysis (PCA) preserves dominant variance but underutilizes representational capacity, while whitening enforces isotropy at the cost of amplifying noise in the heavy-tailed eigenspectrum of retrieval embeddings. Intermediate spectral scaling methods unify these extremes by reweighting dimensions with a power coefficient γ, but treat γ as a fixed hyperparameter that requires task-specific tuning. We show that the optimal scaling strength γ is not a global constant: it varies systematically with target dimensionality k and is governed by the signal-to-noise ratio (SNR) of the retained subspace. Based on this insight, we propose Spectral Tempering (SpecTemp), a learning-free method that derives an adaptive γ(k) directly from the corpus eigenspectrum using local SNR analysis and knee-point normalization, requiring no labeled data or validation-based search. Extensive experiments demonstrate that Spectral Tempering consistently achieves near-oracle performance relative to grid-searched γ^*(k) while remaining fully learning-free and model-agnostic. Our code is publicly available at https://anonymous.4open.science/r/SpecTemp-0D37.

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

Knowledge Distillation (KD) trains a smaller student model using a large, pre-trained teacher model, with temperature as a key hyperparameter controlling the softness of output probabilities. Traditional methods use a fixed temperature throughout training, which is suboptimal. Moreover, architectural differences between teacher and student often result in mismatched logit magnitudes. We demonstrate that students benefit from softer probabilities early in training but require sharper probabilities in later stages. We introduce Dynamic Temperature Scheduler (DTS), which adjusts temperature dynamically based on the cross-entropy loss gap between teacher and student. To our knowledge, this is the first temperature scheduling method that adapts based on the divergence between teacher and student distributions. Our method integrates seamlessly with existing KD frameworks. We validate DTS across multiple KD strategies on vision (CIFAR-100, Tiny-ImageNet) and NLP tasks (GLUE, Dolly, SelfIns, UnNI, S-NI), consistently outperforming static-temperature baselines. Code is available at https://github.com/Sibgat-Ul/DTS.

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

The objective of this study is to evaluate the potential for History Matching (HM) to tune a climate system with multi-scale dynamics. By considering a toy climate model, namely, the two-scale Lorenz96 model and producing experiments in perfect-model setting, we explore in detail how several built-in choices need to be carefully tested. We also demonstrate the importance of introducing physical expertise in the range of parameters, a priori to running HM. Finally we revisit a classical procedure in climate model tuning, that consists of tuning the slow and fast components separately. By doing so in the Lorenz96 model, we illustrate the non-uniqueness of plausible parameters and highlight the specificity of metrics emerging from the coupling. This paper contributes also to bridging the communities of uncertainty quantification, machine learning and climate modeling, by making connections between the terms used by each community for the same concept and presenting promising collaboration avenues that would benefit climate modeling research.

Catastrophic regime shifts in complex natural systems may be averted through advanced detection. Recent work has provided a proof-of-principle that many systems approaching a catastrophic transition may be identified through the lens of early warning indicators such as rising variance or increased return times. Despite widespread appreciation of the difficulties and uncertainty involved in such forecasts, proposed methods hardly ever characterize their expected error rates. Without the benefits of replicates, controls, or hindsight, applications of these approaches must quantify how reliable different indicators are in avoiding false alarms, and how sensitive they are to missing subtle warning signs. We propose a model based approach in order to quantify this trade-off between reliability and sensitivity and allow comparisons between different indicators. We show these error rates can be quite severe for common indicators even under favorable assumptions, and also illustrate how a model-based indicator can improve this performance. We demonstrate how the performance of an early warning indicator varies in different data sets, and suggest that uncertainty quantification become a more central part of early warning predictions.

Model overconfidence and poor calibration are common in machine learning and difficult to account for when applying standard empirical risk minimization. In this work, we propose a novel method to alleviate these problems that we call odd-k-out learning (OKO), which minimizes the cross-entropy error for sets rather than for single examples. This naturally allows the model to capture correlations across data examples and achieves both better accuracy and calibration, especially in limited training data and class-imbalanced regimes. Perhaps surprisingly, OKO often yields better calibration even when training with hard labels and dropping any additional calibration parameter tuning, such as temperature scaling. We demonstrate this in extensive experimental analyses and provide a mathematical theory to interpret our findings. We emphasize that OKO is a general framework that can be easily adapted to many settings and a trained model can be applied to single examples at inference time, without significant run-time overhead or architecture changes.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

Full-complexity Earth system models (ESMs) are computationally very expensive, limiting their use in exploring the climate outcomes of multiple emission pathways. More efficient emulators that approximate ESMs can directly map emissions onto climate outcomes, and benchmarks are being used to evaluate their accuracy on standardized tasks and datasets. We investigate a popular benchmark in data-driven climate emulation, ClimateBench, on which deep learning-based emulators are currently achieving the best performance. We implement a linear regression-based emulator, akin to pattern scaling, and find that it outperforms the incumbent 100M-parameter deep learning foundation model, ClimaX, on 3 out of 4 regionally-resolved surface-level climate variables. While emulating surface temperature is expected to be predominantly linear, this result is surprising for emulating precipitation. We identify that this outcome is a result of high levels of internal variability in the benchmark targets. To address internal variability, we update the benchmark targets with ensemble averages from the MPI-ESM1.2-LR model that contain 50 instead of 3 climate simulations per emission pathway. Using the new targets, we show that linear pattern scaling continues to be more accurate on temperature, but can be outperformed by a deep learning-based model for emulating precipitation. We publish our code, data, and an interactive tutorial at github.com/blutjens/climate-emulator.

Implicit policies parameterized by generative models, such as Diffusion Policy, have become the standard for policy learning and Vision-Language-Action (VLA) models in robotics. However, these approaches often suffer from high computational cost, exposure bias, and unstable inference dynamics, which lead to divergence under distribution shifts. Energy-Based Models (EBMs) address these issues by learning energy landscapes end-to-end and modeling equilibrium dynamics, offering improved robustness and reduced exposure bias. Yet, policies parameterized by EBMs have historically struggled to scale effectively. Recent work on Energy-Based Transformers (EBTs) demonstrates the scalability of EBMs to high-dimensional spaces, but their potential for solving core challenges in physically embodied models remains underexplored. We introduce a new energy-based architecture, EBT-Policy, that solves core issues in robotic and real-world settings. Across simulated and real-world tasks, EBT-Policy consistently outperforms diffusion-based policies, while requiring less training and inference computation. Remarkably, on some tasks it converges within just two inference steps, a 50x reduction compared to Diffusion Policy's 100. Moreover, EBT-Policy exhibits emergent capabilities not seen in prior models, such as zero-shot recovery from failed action sequences using only behavior cloning and without explicit retry training. By leveraging its scalar energy for uncertainty-aware inference and dynamic compute allocation, EBT-Policy offers a promising path toward robust, generalizable robot behavior under distribution shifts.

Despite the inherent advantages of thermal infrared(TIR) imaging, large-scale data collection and annotation remain a major bottleneck for TIR-based perception. A practical alternative is to synthesize pseudo TIR data via image translation; however, most RGB-to-TIR approaches heavily rely on RGB-centric priors that overlook thermal physics, yielding implausible heat distributions. In this paper, we introduce TherA, a controllable RGB-to-TIR translation framework that produces diverse and thermally plausible images at both scene and object level. TherA couples TherA-VLM with a latent-diffusion-based translator. Given a single RGB image and a user-prompted condition pair, TherA-VLM yields a thermal-aware embedding that encodes scene, object, material, and heat-emission context reflecting the input scene-condition pair. Conditioning the diffusion model on this embedding enables realistic TIR synthesis and fine-grained control across time of day, weather, and object state. Compared to other baselines, TherA achieves state-of-the-art translation performance, demonstrating improved zero-shot translation performance up to 33% increase averaged across all metrics.

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.

Accurately measuring the cycle lifetime of commercial lithium-ion batteries is crucial for performance and technology development. We introduce a novel hybrid approach combining a physics-based equation with a self-attention model to predict the cycle lifetimes of commercial lithium iron phosphate graphite cells via early-cycle data. After fitting capacity loss curves to this physics-based equation, we then use a self-attention layer to reconstruct entire battery capacity loss curves. Our model exhibits comparable performances to existing models while predicting more information: the entire capacity loss curve instead of cycle life. This provides more robustness and interpretability: our model does not need to be retrained for a different notion of end-of-life and is backed by physical intuition.

We present AnyCalib, a method for calibrating the intrinsic parameters of a camera from a single in-the-wild image, that is agnostic to the camera model. Current methods are predominantly tailored to specific camera models and/or require extrinsic cues, such as the direction of gravity, to be visible in the image. In contrast, we argue that the perspective and distortion cues inherent in images are sufficient for model-agnostic camera calibration. To demonstrate this, we frame the calibration process as the regression of the rays corresponding to each pixel. We show, for the first time, that this intermediate representation allows for a closed-form recovery of the intrinsics for a wide range of camera models, including but not limited to: pinhole, Brown-Conrady and Kannala-Brandt. Our approach also applies to edited -- cropped and stretched -- images. Experimentally, we demonstrate that AnyCalib consistently outperforms alternative methods, including 3D foundation models, despite being trained on orders of magnitude less data. Code is available at https://github.com/javrtg/AnyCalib.

Quantifying exhaled CO2 from free-roaming cattle is both a direct indicator of rumen metabolic state and a prerequisite for farm-scale carbon accounting, yet no existing system can deliver continuous, spatially resolved measurements without physical confinement or contact. We present TRACE (Thermal Recognition Attentive-Framework for CO2 Emissions from Livestock), the first unified framework to jointly address per-frame CO2 plume segmentation and clip-level emission flux classification from mid-wave infrared (MWIR) thermal video. TRACE contributes three domain-specific advances: a Thermal Gas-Aware Attention (TGAA) encoder that incorporates per-pixel gas intensity as a spatial supervisory signal to direct self-attention toward high-emission regions at each encoder stage; an Attention-based Temporal Fusion (ATF) module that captures breath-cycle dynamics through structured cross-frame attention for sequence-level flux classification; and a four-stage progressive training curriculum that couples both objectives while preventing gradient interference. Benchmarked against fifteen state-of-the-art models on the CO2 Farm Thermal Gas Dataset, TRACE achieves an mIoU of 0.998 and the best result on every segmentation and classification metric simultaneously, outperforming domain-specific gas segmenters with several times more parameters and surpassing all baselines in flux classification. Ablation studies confirm that each component is individually essential: gas-conditioned attention alone determines precise plume boundary localization, and temporal reasoning is indispensable for flux-level discrimination. TRACE establishes a practical path toward non-invasive, continuous, per-animal CO2 monitoring from overhead thermal cameras at commercial scale. Codes are available at https://github.com/taminulislam/trace.

With the advancement of deep learning technology, neural networks have demonstrated their excellent ability to provide accurate predictions in many tasks. However, a lack of consideration for neural network calibration will not gain trust from humans, even for high-accuracy models. In this regard, the gap between the confidence of the model's predictions and the actual correctness likelihood must be bridged to derive a well-calibrated model. In this paper, we introduce the Neural Clamping Toolkit, the first open-source framework designed to help developers employ state-of-the-art model-agnostic calibrated models. Furthermore, we provide animations and interactive sections in the demonstration to familiarize researchers with calibration in neural networks. A Colab tutorial on utilizing our toolkit is also introduced.

Semi-supervised learning (SSL) uses unlabeled data to improve the performance of machine learning models when labeled data is scarce. However, its real-world applications often face the label distribution mismatch problem, in which the unlabeled dataset includes instances whose ground-truth labels are absent from the labeled training dataset. Recent studies, referred to as safe SSL, have addressed this issue by using both classification and out-of-distribution (OOD) detection. However, the existing methods may suffer from overconfidence in deep neural networks, leading to increased SSL errors because of high confidence in incorrect pseudo-labels or OOD detection. To address this, we propose a novel method, CaliMatch, which calibrates both the classifier and the OOD detector to foster safe SSL. CaliMatch presents adaptive label smoothing and temperature scaling, which eliminates the need to manually tune the smoothing degree for effective calibration. We give a theoretical justification for why improving the calibration of both the classifier and the OOD detector is crucial in safe SSL. Extensive evaluations on CIFAR-10, CIFAR-100, SVHN, TinyImageNet, and ImageNet demonstrate that CaliMatch outperforms the existing methods in safe SSL tasks.

Confidence calibration is central to providing accurate and interpretable uncertainty estimates, especially under safety-critical scenarios. However, we find that existing calibration algorithms often overlook the issue of *proximity bias*, a phenomenon where models tend to be more overconfident in low proximity data (i.e., data lying in the sparse region of the data distribution) compared to high proximity samples, and thus suffer from inconsistent miscalibration across different proximity samples. We examine the problem over 504 pretrained ImageNet models and observe that: 1) Proximity bias exists across a wide variety of model architectures and sizes; 2) Transformer-based models are relatively more susceptible to proximity bias than CNN-based models; 3) Proximity bias persists even after performing popular calibration algorithms like temperature scaling; 4) Models tend to overfit more heavily on low proximity samples than on high proximity samples. Motivated by the empirical findings, we propose ProCal, a plug-and-play algorithm with a theoretical guarantee to adjust sample confidence based on proximity. To further quantify the effectiveness of calibration algorithms in mitigating proximity bias, we introduce proximity-informed expected calibration error (PIECE) with theoretical analysis. We show that ProCal is effective in addressing proximity bias and improving calibration on balanced, long-tail, and distribution-shift settings under four metrics over various model architectures. We believe our findings on proximity bias will guide the development of *fairer and better-calibrated* models, contributing to the broader pursuit of trustworthy AI. Our code is available at: https://github.com/MiaoXiong2320/ProximityBias-Calibration.

Climate change is increasing the intensity and frequency of many extreme weather events, including heatwaves, which results in increased thermal discomfort and mortality rates. While global mitigation action is undoubtedly necessary, so is climate adaptation, e.g., through climate-sensitive urban planning. Among the most promising strategies is harnessing the benefits of urban trees in shading and cooling pedestrian-level environments. Our work investigates the challenge of optimal placement of such trees. Physical simulations can estimate the radiative and thermal impact of trees on human thermal comfort but induce high computational costs. This rules out optimization of tree placements over large areas and considering effects over longer time scales. Hence, we employ neural networks to simulate the point-wise mean radiant temperatures--a driving factor of outdoor human thermal comfort--across various time scales, spanning from daily variations to extended time scales of heatwave events and even decades. To optimize tree placements, we harness the innate local effect of trees within the iterated local search framework with tailored adaptations. We show the efficacy of our approach across a wide spectrum of study areas and time scales. We believe that our approach is a step towards empowering decision-makers, urban designers and planners to proactively and effectively assess the potential of urban trees to mitigate heat stress.

Large language models (LLMs) can improve reasoning at inference time through test-time scaling (TTS), where multiple reasoning traces are generated and the best one is selected. Prior work shows that increasing the number of samples K steadily improves accuracy. In this paper, we demonstrate that this trend does not hold indefinitely: at large K, further scaling yields no gains, and certain hard questions remain unsolved regardless of the number of traces. Interestingly, we find that different sampling temperatures solve different subsets of problems, implying that single-temperature scaling explores only part of a model's potential. We therefore propose scaling along the temperature dimension, which enlarges the reasoning boundary of LLMs. Averaged over Qwen3 (0.6B, 1.7B, 4B, 8B) and five representative reasoning benchmarks (AIME 2024/2025, MATH500, LiveCodeBench, Hi-ToM), temperature scaling yields an additional 7.3 points over single-temperature TTS. Temperature scaling also enables base models to reach performance comparable to reinforcement learning (RL)-trained counterparts, without additional post-training. We further provide a comprehensive analysis of this phenomenon and design a multi-temperature voting method that reduces the overhead of temperature scaling. Overall, our findings suggest that TTS is more powerful than previously thought, and that temperature scaling offers a simple and effective way to unlock the latent potential of base models.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

Light plays an important role in human well-being. However, most computer vision tasks treat pixels without considering their relationship to physical luminance. To address this shortcoming, we introduce the Laval Photometric Indoor HDR Dataset, the first large-scale photometrically calibrated dataset of high dynamic range 360{\deg} panoramas. Our key contribution is the calibration of an existing, uncalibrated HDR Dataset. We do so by accurately capturing RAW bracketed exposures simultaneously with a professional photometric measurement device (chroma meter) for multiple scenes across a variety of lighting conditions. Using the resulting measurements, we establish the calibration coefficients to be applied to the HDR images. The resulting dataset is a rich representation of indoor scenes which displays a wide range of illuminance and color, and varied types of light sources. We exploit the dataset to introduce three novel tasks, where: per-pixel luminance, per-pixel color and planar illuminance can be predicted from a single input image. Finally, we also capture another smaller photometric dataset with a commercial 360{\deg} camera, to experiment on generalization across cameras. We are optimistic that the release of our datasets and associated code will spark interest in physically accurate light estimation within the community. Dataset and code are available at https://lvsn.github.io/beyondthepixel/.

Machine-learning (ML) models, such as the AIFS at the ECMWF, have revolutionised weather forecasting in recent years. We present an extension of the AIFS that jointly models the atmosphere and surface ocean, including ocean waves and sea ice. The primary objective of this extension is to enhance machine-learning medium-range forecasting and enable new use cases by expanding the weather state to better capture coupled surface processes. Our approach departs from traditional numerical models by not having two separate models for the atmosphere and marine components. The joint model instead learns correlations across the entire atmosphere-ocean interface in a component-agnostic way, and can exploit the expressive capacity of ML architectures to learn cross-component relationships directly from the data. We leverage tailored and targeted datasets and solve model design challenges such as missing values over land, multi-scale temporal dynamics, and physical realism of forecast fields and demonstrate the utility of loss scaling in guiding the learning process. We evaluate how representing the surface ocean affects medium-range weather forecasts. We also assess the model's ability to predict surface-ocean fields, including wave swell and tropical-cyclone cold wakes. For nearly all evaluated marine variables, we observe an improvement of approximately one day in forecast skill at medium-range lead times compared to physics-based models. Furthermore, we demonstrate that the model is robust to idealised initial conditions outside the training distribution and responds to them in a physically consistent way. Overall, our findings suggest that the joint AIFS modelling approach offers significant potential for combined atmosphere-ocean forecasting. Our work provides a solid foundation for future development of data-driven coupled Earth system models with greater flexibility and physical fidelity.

Reliably reconstructing physical fields from sparse sensor data is a challenge that frequently arises in many scientific domains. In practice, the process generating the data often is not understood to sufficient accuracy. Therefore, there is a growing interest in using the deep neural network route to address the problem. This work presents a novel approach that learns a continuous representation of the physical field using implicit neural representations (INRs). Specifically, after factorizing spatiotemporal variability into spatial and temporal components using the separation of variables technique, the method learns relevant basis functions from sparsely sampled irregular data points to develop a continuous representation of the data. In experimental evaluations, the proposed model outperforms recent INR methods, offering superior reconstruction quality on simulation data from a state-of-the-art climate model and a second dataset that comprises ultra-high resolution satellite-based sea surface temperature fields.

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which relies on a feedforward neural network, the selection of physically-meaningful features and, when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint-learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps understanding the underlying physics.