Daily Papers

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

Existing customization methods require access to multiple reference examples to align pre-trained diffusion probabilistic models (DPMs) with user-provided concepts. This paper aims to address the challenge of DPM customization when the only available supervision is a differentiable metric defined on the generated contents. Since the sampling procedure of DPMs involves recursive calls to the denoising UNet, na\"ive gradient backpropagation requires storing the intermediate states of all iterations, resulting in extremely high memory consumption. To overcome this issue, we propose a novel method AdjointDPM, which first generates new samples from diffusion models by solving the corresponding probability-flow ODEs. It then uses the adjoint sensitivity method to backpropagate the gradients of the loss to the models' parameters (including conditioning signals, network weights, and initial noises) by solving another augmented ODE. To reduce numerical errors in both the forward generation and gradient backpropagation processes, we further reparameterize the probability-flow ODE and augmented ODE as simple non-stiff ODEs using exponential integration. Finally, we demonstrate the effectiveness of AdjointDPM on three interesting tasks: converting visual effects into identification text embeddings, finetuning DPMs for specific types of stylization, and optimizing initial noise to generate adversarial samples for security auditing.

The software package Volna-OP2 is a robust and efficient code capable of simulating the complete life cycle of a tsunami whilst harnessing the latest High Performance Computing (HPC) architectures. In this paper, a comprehensive error analysis and scalability study of the GPU version of the code is presented. A novel decomposition of the numerical errors into the dispersion and dissipation components is explored. Most tsunami codes exhibit amplitude smearing and/or phase lagging/leading, so the decomposition shown here is a new approach and novel tool for explaining these occurrences. It is the first time that the errors of a tsunami code have been assessed in this manner. To date, Volna-OP2 has been widely used by the tsunami modelling community. In particular its computational efficiency has allowed various sensitivity analyses and uncertainty quantification studies. Due to the number of simulations required, there is always a trade-off between accuracy and runtime when carrying out these statistical studies. The analysis presented in this paper will guide the user towards an acceptable level of accuracy within a given runtime.

Attention, as a core layer of the ubiquitous Transformer architecture, is the bottleneck for large language models and long-context applications. FlashAttention elaborated an approach to speed up attention on GPUs through minimizing memory reads/writes. However, it has yet to take advantage of new capabilities present in recent hardware, with FlashAttention-2 achieving only 35% utilization on the H100 GPU. We develop three main techniques to speed up attention on Hopper GPUs: exploiting asynchrony of the Tensor Cores and TMA to (1) overlap overall computation and data movement via warp-specialization and (2) interleave block-wise matmul and softmax operations, and (3) block quantization and incoherent processing that leverages hardware support for FP8 low-precision. We demonstrate that our method, FlashAttention-3, achieves speedup on H100 GPUs by 1.5-2.0times with FP16 reaching up to 740 TFLOPs/s (75% utilization), and with FP8 reaching close to 1.2 PFLOPs/s. We validate that FP8 FlashAttention-3 achieves 2.6times lower numerical error than a baseline FP8 attention.

Diffusion models have achieved impressive generative quality across modalities like 2D images, videos, and 3D shapes, but their inference remains computationally expensive due to the iterative denoising process. While recent caching-based methods effectively reuse redundant computations to speed up 2D and video generation, directly applying these techniques to 3D diffusion models can severely disrupt geometric consistency. In 3D synthesis, even minor numerical errors in cached latent features accumulate, causing structural artifacts and topological inconsistencies. To overcome this limitation, we propose Fast3Dcache, a training-free geometry-aware caching framework that accelerates 3D diffusion inference while preserving geometric fidelity. Our method introduces a Predictive Caching Scheduler Constraint (PCSC) to dynamically determine cache quotas according to voxel stabilization patterns and a Spatiotemporal Stability Criterion (SSC) to select stable features for reuse based on velocity magnitude and acceleration criterion. Comprehensive experiments show that Fast3Dcache accelerates inference significantly, achieving up to a 27.12% speed-up and a 54.8% reduction in FLOPs, with minimal degradation in geometric quality as measured by Chamfer Distance (2.48%) and F-Score (1.95%).

Score-based diffusion models learn to reverse a stochastic differential equation that maps data to noise. However, for complex tasks, numerical error can compound and result in highly unnatural samples. Previous work mitigates this drift with thresholding, which projects to the natural data domain (such as pixel space for images) after each diffusion step, but this leads to a mismatch between the training and generative processes. To incorporate data constraints in a principled manner, we present Reflected Diffusion Models, which instead reverse a reflected stochastic differential equation evolving on the support of the data. Our approach learns the perturbed score function through a generalized score matching loss and extends key components of standard diffusion models including diffusion guidance, likelihood-based training, and ODE sampling. We also bridge the theoretical gap with thresholding: such schemes are just discretizations of reflected SDEs. On standard image benchmarks, our method is competitive with or surpasses the state of the art without architectural modifications and, for classifier-free guidance, our approach enables fast exact sampling with ODEs and produces more faithful samples under high guidance weight.

Large models training is plagued by the intense compute cost and limited hardware memory. A practical solution is low-precision representation but is troubled by loss in numerical accuracy and unstable training rendering the model less useful. We argue that low-precision floating points can perform well provided the error is properly compensated at the critical locations in the training process. We propose Collage which utilizes multi-component float representation in low-precision to accurately perform operations with numerical errors accounted. To understand the impact of imprecision to training, we propose a simple and novel metric which tracks the lost information during training as well as differentiates various precision strategies. Our method works with commonly used low-precision such as half-precision (16-bit floating points) and can be naturally extended to work with even lower precision such as 8-bit. Experimental results show that pre-training using Collage removes the requirement of using 32-bit floating-point copies of the model and attains similar/better training performance compared to (16, 32)-bit mixed-precision strategy, with up to 3.7times speedup and sim 15% to 23% less memory usage in practice.

Recent advancements in large language models (LLMs) have substantially enhanced their mathematical reasoning abilities. However, these models still struggle with complex problems that require multiple reasoning steps, frequently leading to logical or numerical errors. While numerical mistakes can be largely addressed by integrating a code interpreter, identifying logical errors within intermediate steps is more challenging. Moreover, manually annotating these steps for training is not only expensive but also labor-intensive, requiring the expertise of professional annotators. In our study, we introduce an innovative approach that bypasses the need for process annotations (from human or GPTs) by utilizing the Monte Carlo Tree Search (MCTS) framework. This technique automatically generates both the process supervision and the step-level evaluation signals. Our method iteratively trains the policy and value models, leveraging the capabilities of a well-pretrained LLM to progressively enhance its mathematical reasoning skills. Furthermore, we propose an efficient inference strategy-step-level beam search, where the value model is crafted to assist the policy model (i.e., LLM) in navigating more effective reasoning paths, rather than solely relying on prior probabilities. The experimental results on both in-domain and out-of-domain datasets demonstrate that even without GPT-4 or human-annotated process supervision, our AlphaMath framework achieves comparable or superior results to previous state-of-the-art methods.

An increasing variety of AI accelerators is being considered for large-scale training. However, enabling large-scale training on early-life AI accelerators faces three core challenges: frequent system disruptions and undefined failure modes that undermine reliability; numerical errors and training instabilities that threaten correctness and convergence; and the complexity of parallelism optimization combined with unpredictable local noise that degrades efficiency. To address these challenges, SIGMA is an open-source training stack designed to improve the reliability, stability, and efficiency of large-scale distributed training on early-life AI hardware. The core of this initiative is the LUCIA TRAINING PLATFORM (LTP), the system optimized for clusters with early-life AI accelerators. Since its launch in March 2025, LTP has significantly enhanced training reliability and operational productivity. Over the past five months, it has achieved an impressive 94.45% effective cluster accelerator utilization, while also substantially reducing node recycling and job-recovery times. Building on the foundation of LTP, the LUCIA TRAINING FRAMEWORK (LTF) successfully trained SIGMA-MOE, a 200B MoE model, using 2,048 AI accelerators. This effort delivered remarkable stability and efficiency outcomes, achieving 21.08% MFU, state-of-the-art downstream accuracy, and encountering only one stability incident over a 75-day period. Together, these advances establish SIGMA, which not only tackles the critical challenges of large-scale training but also establishes a new benchmark for AI infrastructure and platform innovation, offering a robust, cost-effective alternative to prevailing established accelerator stacks and significantly advancing AI capabilities and scalability. The source code of SIGMA is available at https://github.com/microsoft/LuciaTrainingPlatform.

Machine learning frameworks for physical problems must capture and enforce physical constraints that preserve the structure of dynamical systems. Many existing approaches achieve this by integrating physical operators into neural networks. While these methods offer theoretical guarantees, they face two key limitations: (i) they primarily model local relations between adjacent time steps, overlooking longer-range or higher-level physical interactions, and (ii) they focus on forward simulation while neglecting broader physical reasoning tasks. We propose the Denoising Hamiltonian Network (DHN), a novel framework that generalizes Hamiltonian mechanics operators into more flexible neural operators. DHN captures non-local temporal relationships and mitigates numerical integration errors through a denoising mechanism. DHN also supports multi-system modeling with a global conditioning mechanism. We demonstrate its effectiveness and flexibility across three diverse physical reasoning tasks with distinct inputs and outputs.

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

Human models play a crucial role in human-robot interaction (HRI), enabling robots to consider the impact of their actions on people and plan their behavior accordingly. However, crafting good human models is challenging; capturing context-dependent human behavior requires significant prior knowledge and/or large amounts of interaction data, both of which are difficult to obtain. In this work, we explore the potential of large-language models (LLMs) -- which have consumed vast amounts of human-generated text data -- to act as zero-shot human models for HRI. Our experiments on three social datasets yield promising results; the LLMs are able to achieve performance comparable to purpose-built models. That said, we also discuss current limitations, such as sensitivity to prompts and spatial/numerical reasoning mishaps. Based on our findings, we demonstrate how LLM-based human models can be integrated into a social robot's planning process and applied in HRI scenarios. Specifically, we present one case study on a simulated trust-based table-clearing task and replicate past results that relied on custom models. Next, we conduct a new robot utensil-passing experiment (n = 65) where preliminary results show that planning with a LLM-based human model can achieve gains over a basic myopic plan. In summary, our results show that LLMs offer a promising (but incomplete) approach to human modeling for HRI.

In robot manipulation, robot learning has become a prevailing approach. However, generative models within this field face a fundamental trade-off between the slow, iterative sampling of diffusion models and the architectural constraints of faster Flow-based methods, which often rely on explicit consistency losses. To address these limitations, we introduce MP1, which pairs 3D point-cloud inputs with the MeanFlow paradigm to generate action trajectories in one network function evaluation (1-NFE). By directly learning the interval-averaged velocity via the "MeanFlow Identity", our policy avoids any additional consistency constraints. This formulation eliminates numerical ODE-solver errors during inference, yielding more precise trajectories. MP1 further incorporates CFG for improved trajectory controllability while retaining 1-NFE inference without reintroducing structural constraints. Because subtle scene-context variations are critical for robot learning, especially in few-shot learning, we introduce a lightweight Dispersive Loss that repels state embeddings during training, boosting generalization without slowing inference. We validate our method on the Adroit and Meta-World benchmarks, as well as in real-world scenarios. Experimental results show MP1 achieves superior average task success rates, outperforming DP3 by 10.2% and FlowPolicy by 7.3%. Its average inference time is only 6.8 ms-19x faster than DP3 and nearly 2x faster than FlowPolicy. Our code is available at https://github.com/LogSSim/MP1.git.

Imposing orthogonality on the layers of neural networks is known to facilitate the learning by limiting the exploding/vanishing of the gradient; decorrelate the features; improve the robustness. This paper studies the theoretical properties of orthogonal convolutional layers.We establish necessary and sufficient conditions on the layer architecture guaranteeing the existence of an orthogonal convolutional transform. The conditions prove that orthogonal convolutional transforms exist for almost all architectures used in practice for 'circular' padding.We also exhibit limitations with 'valid' boundary conditions and 'same' boundary conditions with zero-padding.Recently, a regularization term imposing the orthogonality of convolutional layers has been proposed, and impressive empirical results have been obtained in different applications (Wang et al. 2020).The second motivation of the present paper is to specify the theory behind this.We make the link between this regularization term and orthogonality measures. In doing so, we show that this regularization strategy is stable with respect to numerical and optimization errors and that, in the presence of small errors and when the size of the signal/image is large, the convolutional layers remain close to isometric.The theoretical results are confirmed with experiments and the landscape of the regularization term is studied. Experiments on real data sets show that when orthogonality is used to enforce robustness, the parameter multiplying the regularization termcan be used to tune a tradeoff between accuracy and orthogonality, for the benefit of both accuracy and robustness.Altogether, the study guarantees that the regularization proposed in Wang et al. (2020) is an efficient, flexible and stable numerical strategy to learn orthogonal convolutional layers.

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling steps. Accelerating DDMs by using larger step sizes typically introduces significant problems in generation quality, as it amplifies the impact of both the compounding decoding error due to factorized predictions and discretization error from numerical approximations, leading to a significant decrease in sampling quality. To address these challenges, we propose learnable sampler distillation (LSD), a novel approach to train fast and high-fidelity samplers for DDMs. LSD employs a distillation approach where a student sampler with a few steps learns to align its intermediate score trajectory with that of a high-quality teacher sampler with numerous steps. This alignment is achieved by optimizing learnable sampler coefficients that adaptively adjust sampling dynamics. Additionally, we further propose LSD+, which also learns time schedules that allocate steps non-uniformly. Experiments across text generation, image generation, and synthetic tasks demonstrate that our proposed approaches outperform existing samplers for DDMs, achieving substantially higher sampling quality with significantly fewer sampling steps. Our code is available at https://github.com/feiyangfu/LSD{https://github.com/feiyangfu/LSD}.

Mathematical reasoning in Large Language Models (LLMs) is often evaluated using benchmarks with limited numerical ranges, failing to reflect real-world problem-solving across diverse scales. Furthermore, most existing evaluation methods only compare model outputs to ground-truth answers, obscuring insights into reasoning processes. To address these limitations, we introduce GSM-Ranges, a dataset generator derived from GSM8K that systematically perturbs numerical values in math problems to assess model robustness across varying numerical scales. Additionally, we propose a novel grading methodology that distinguishes between logical and non-logical errors, offering a more precise evaluation of reasoning processes beyond computational accuracy. Our experiments with various models reveal a significant increase in logical error rates-up to 14 percentage points-as numerical complexity rises, demonstrating a general weakness in reasoning with out-of-distribution numerical values. Moreover, while models demonstrate high accuracy on standalone arithmetic tasks, their performance deteriorates substantially when computations are embedded within word problems. These findings provide a comprehensive evaluation of LLMs' mathematical reasoning capabilities and inform future research directions for improving numerical generalization in language models.

In this paper, the causal bandit problem is investigated, in which the objective is to select an optimal sequence of interventions on nodes in a causal graph. It is assumed that the graph is governed by linear structural equations; it is further assumed that both the causal topology and the distribution of interventions are unknown. By exploiting the causal relationships between the nodes whose signals contribute to the reward, interventions are optimized. First, based on the difference between the two types of graph identification errors (false positives and negatives), a causal graph learning method is proposed, which strongly reduces sample complexity relative to the prior art by learning sub-graphs. Under the assumption of Gaussian exogenous inputs and minimum-mean squared error weight estimation, a new uncertainty bound tailored to the causal bandit problem is derived. This uncertainty bound drives an upper confidence bound based intervention selection to optimize the reward. To cope with non-stationary bandits, a sub-graph change detection mechanism is proposed, with high sample efficiency. Numerical results compare the new methodology to existing schemes and show a substantial performance improvement in both stationary and non-stationary settings. Compared to existing approaches, the proposed scheme takes 67% fewer samples to learn the causal structure and achieves an average reward gain of 85%.

Generating 2-by-2 unitary matrices in floating-precision arithmetic is a delicate task. One way to reduce the accumulation error is to use less floating-point operations to compute each of the entries in the 2-by-2 unitary matrix. This paper shows an algorithm that reduces the number of operations to compute the entries of a Givens rotation. Overall, the new algorithm has more operations in total when compared to algorithms in different releases of LAPACK, but less operations per entry. Numerical tests show that the new algorithm is more accurate on average.

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

This paper studies the error metric selection for long-term memory learning in sequence modelling. We examine the bias towards short-term memory in commonly used errors, including mean absolute/squared error. Our findings show that all temporally positive-weighted errors are biased towards short-term memory in learning linear functionals. To reduce this bias and improve long-term memory learning, we propose the use of a temporally rescaled error. In addition to reducing the bias towards short-term memory, this approach can also alleviate the vanishing gradient issue. We conduct numerical experiments on different long-memory tasks and sequence models to validate our claims. Numerical results confirm the importance of appropriate temporally rescaled error for effective long-term memory learning. To the best of our knowledge, this is the first work that quantitatively analyzes different errors' memory bias towards short-term memory in sequence modelling.

The simulation of the metabolism in mammalian cells becomes a severe problem if spatial distributions must be taken into account. Especially the cytoplasm has a very complex geometric structure which cannot be handled by standard discretization techniques. In the present paper we propose a homogenization technique for computing effective diffusion constants. This is accomplished by using a two-step strategy. The first step consists of an analytic homogenization from the smallest to an intermediate scale. The homogenization error is estimated by comparing the analytic diffusion constant with a numerical estimate obtained by using real cell geometries. The second step consists of a random homogenization. Since no analytical solution is known to this homogenization problem, a numerical approximation algorithm is proposed. Although rather expensive this algorithm provides a reasonable estimate of the homogenized diffusion constant.

Prompting large language models (LLMs) to evaluate generated text, known as LLM-as-a-judge, has become a standard evaluation approach in natural language generation (NLG), but is primarily used as a quantitative tool, i.e. with numerical scores as main outputs. In this work, we propose LLM-as-a-qualitative-judge, an LLM-based evaluation approach with the main output being a structured report of common issue types in the NLG system outputs. Our approach is targeted at providing developers with meaningful insights on what improvements can be done to a given NLG system and consists of two main steps, namely open-ended per-instance issue analysis and clustering of the discovered issues using an intuitive cumulative algorithm. We also introduce a strategy for evaluating the proposed approach, coupled with ~300 annotations of issues in instances from 12 NLG datasets. Our results show that LLM-as-a-qualitative-judge correctly recognizes instance-specific issues in 2/3 cases and is capable of producing error type reports resembling the reports composed by human annotators. Our code and data are publicly available at https://github.com/tunde-ajayi/llm-as-a-qualitative-judge.

This manuscript considers the problem of learning a random Gaussian network function using a fully connected network with frozen intermediate layers and trainable readout layer. This problem can be seen as a natural generalization of the widely studied random features model to deeper architectures. First, we prove Gaussian universality of the test error in a ridge regression setting where the learner and target networks share the same intermediate layers, and provide a sharp asymptotic formula for it. Establishing this result requires proving a deterministic equivalent for traces of the deep random features sample covariance matrices which can be of independent interest. Second, we conjecture the asymptotic Gaussian universality of the test error in the more general setting of arbitrary convex losses and generic learner/target architectures. We provide extensive numerical evidence for this conjecture, which requires the derivation of closed-form expressions for the layer-wise post-activation population covariances. In light of our results, we investigate the interplay between architecture design and implicit regularization.

The key challenge in the noisy intermediate-scale quantum era is finding useful circuits compatible with current device limitations. Variational quantum algorithms (VQAs) offer a potential solution by fixing the circuit architecture and optimizing individual gate parameters in an external loop. However, parameter optimization can become intractable, and the overall performance of the algorithm depends heavily on the initially chosen circuit architecture. Several quantum architecture search (QAS) algorithms have been developed to design useful circuit architectures automatically. In the case of parameter optimization alone, noise effects have been observed to dramatically influence the performance of the optimizer and final outcomes, which is a key line of study. However, the effects of noise on the architecture search, which could be just as critical, are poorly understood. This work addresses this gap by introducing a curriculum-based reinforcement learning QAS (CRLQAS) algorithm designed to tackle challenges in realistic VQA deployment. The algorithm incorporates (i) a 3D architecture encoding and restrictions on environment dynamics to explore the search space of possible circuits efficiently, (ii) an episode halting scheme to steer the agent to find shorter circuits, and (iii) a novel variant of simultaneous perturbation stochastic approximation as an optimizer for faster convergence. To facilitate studies, we developed an optimized simulator for our algorithm, significantly improving computational efficiency in simulating noisy quantum circuits by employing the Pauli-transfer matrix formalism in the Pauli-Liouville basis. Numerical experiments focusing on quantum chemistry tasks demonstrate that CRLQAS outperforms existing QAS algorithms across several metrics in both noiseless and noisy environments.

Modern distributed training relies heavily on communication compression to reduce the communication overhead. In this work, we study algorithms employing a popular class of contractive compressors in order to reduce communication overhead. However, the naive implementation often leads to unstable convergence or even exponential divergence due to the compression bias. Error Compensation (EC) is an extremely popular mechanism to mitigate the aforementioned issues during the training of models enhanced by contractive compression operators. Compared to the effectiveness of EC in the data homogeneous regime, the understanding of the practicality and theoretical foundations of EC in the data heterogeneous regime is limited. Existing convergence analyses typically rely on strong assumptions such as bounded gradients, bounded data heterogeneity, or large batch accesses, which are often infeasible in modern machine learning applications. We resolve the majority of current issues by proposing EControl, a novel mechanism that can regulate error compensation by controlling the strength of the feedback signal. We prove fast convergence for EControl in standard strongly convex, general convex, and nonconvex settings without any additional assumptions on the problem or data heterogeneity. We conduct extensive numerical evaluations to illustrate the efficacy of our method and support our theoretical findings.

Models of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error. These model errors can lead to substantial differences between the numerical solutions of the model and the state of the system, particularly in those involving nonlinear, multi-scale phenomena. Thus, there is increasing interest in reducing model errors, particularly by leveraging the rapidly growing observational data to understand their physics and sources. Here, we introduce a framework named MEDIDA: Model Error Discovery with Interpretability and Data Assimilation. MEDIDA only requires a working numerical solver of the model and a small number of noise-free or noisy sporadic observations of the system. In MEDIDA, first the model error is estimated from differences between the observed states and model-predicted states (the latter are obtained from a number of one-time-step numerical integrations from the previous observed states). If observations are noisy, a data assimilation (DA) technique such as ensemble Kalman filter (EnKF) is employed to provide the analysis state of the system, which is then used to estimate the model error. Finally, an equation-discovery technique, here the relevance vector machine (RVM), a sparsity-promoting Bayesian method, is used to identify an interpretable, parsimonious, and closed-form representation of the model error. Using the chaotic Kuramoto-Sivashinsky (KS) system as the test case, we demonstrate the excellent performance of MEDIDA in discovering different types of structural/parametric model errors, representing different types of missing physics, using noise-free and noisy observations.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

Reduced numerical precision is a common technique to reduce computational cost in many Deep Neural Networks (DNNs). While it has been observed that DNNs are resilient to small errors and noise, no general result exists that is capable of predicting a given DNN system architecture's sensitivity to reduced precision. In this project, we emulate arbitrary bit-width using a specified floating-point representation with a truncation method, which is applied to the neural network after each batch. We explore the impact of several model parameters on the network's training accuracy and show results on the MNIST dataset. We then present a preliminary theoretical investigation of the error scaling in both forward and backward propagations. We end with a discussion of the implications of these results as well as the potential for generalization to other network architectures.

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

Existing auto-regressive pre-trained language models (PLMs) like T5 and BART, have been well applied to table question answering by UNIFIEDSKG and TAPEX, respectively, and demonstrated state-of-the-art results on multiple benchmarks. However, auto-regressive PLMs are challenged by recent emerging numerical reasoning datasets, such as TAT-QA, due to the error-prone implicit calculation. In this paper, we present TaCube, to pre-compute aggregation/arithmetic results for the table in advance, so that they are handy and readily available for PLMs to answer numerical reasoning questions. TaCube systematically and comprehensively covers a collection of computational operations over table segments. By simply concatenating TaCube to the input sequence of PLMs, it shows significant experimental effectiveness. TaCube promotes the F1 score from 49.6% to 66.2% on TAT-QA and achieves new state-of-the-art results on WikiTQ (59.6% denotation accuracy). TaCube's improvements on numerical reasoning cases are even more notable: on TAT-QA, TaCube promotes the exact match accuracy of BART-large by 39.6% on sum, 52.5% on average, 36.6% on substraction, and 22.2% on division. We believe that TaCube is a general and portable pre-computation solution that can be potentially integrated to various numerical reasoning frameworks

Grokking, the sudden generalization that occurs after prolonged overfitting, is a surprising phenomenon challenging our understanding of deep learning. Although significant progress has been made in understanding grokking, the reasons behind the delayed generalization and its dependence on regularization remain unclear. In this work, we argue that without regularization, grokking tasks push models to the edge of numerical stability, introducing floating point errors in the Softmax function, which we refer to as Softmax Collapse (SC). We demonstrate that SC prevents grokking and that mitigating SC enables grokking without regularization. Investigating the root cause of SC, we find that beyond the point of overfitting, the gradients strongly align with what we call the na\"ive loss minimization (NLM) direction. This component of the gradient does not alter the model's predictions but decreases the loss by scaling the logits, typically by scaling the weights along their current direction. We show that this scaling of the logits explains the delay in generalization characteristic of grokking and eventually leads to SC, halting further learning. To validate our hypotheses, we introduce two key contributions that address the challenges in grokking tasks: StableMax, a new activation function that prevents SC and enables grokking without regularization, and perpGrad, a training algorithm that promotes quick generalization in grokking tasks by preventing NLM altogether. These contributions provide new insights into grokking, elucidating its delayed generalization, reliance on regularization, and the effectiveness of existing grokking-inducing methods. Code for this paper is available at https://github.com/LucasPrietoAl/grokking-at-the-edge-of-numerical-stability.

The advancement of high-performance computing has enabled the generation of large direct numerical simulation (DNS) datasets of turbulent flows, driving the need for efficient compression/decompression techniques that reduce storage demands while maintaining fidelity. Traditional methods, such as the discrete wavelet transform, cannot achieve compression ratios of 8 or higher for complex turbulent flows without introducing significant encoding/decoding errors. On the other hand, a super-resolution-based generative adversarial network (SR-GAN), called ZipGAN, can accurately reconstruct fine-scale features, preserving velocity gradients and structural details, even at a compression ratio of 512, thanks to the more efficient representation of the data in compact latent space. Additional benefits are ascribed to adversarial training. The high GAN training time is significantly reduced with a progressive transfer learning approach and, once trained, they can be applied independently of the Reynolds number. It is demonstrated that ZipGAN can enhance dataset temporal resolution without additional simulation overhead by generating high-quality intermediate fields from compressed snapshots. The ZipGAN discriminator can reliably evaluate the quality of decoded fields, ensuring fidelity even in the absence of original DNS fields. Hence, ZipGAN compression/decompression method presents a highly efficient and scalable alternative for large-scale DNS storage and transfer, offering substantial advantages over the DWT methods in terms of compression efficiency, reconstruction fidelity, and temporal resolution enhancement.

Large neural networks spend most computation on floating point tensor multiplications. In this work, we find that a floating point multiplier can be approximated by one integer adder with high precision. We propose the linear-complexity multiplication L-Mul algorithm that approximates floating point number multiplication with integer addition operations. The new algorithm costs significantly less computation resource than 8-bit floating point multiplication but achieves higher precision. Compared to 8-bit floating point multiplications, the proposed method achieves higher precision but consumes significantly less bit-level computation. Since multiplying floating point numbers requires substantially higher energy compared to integer addition operations, applying the L-Mul operation in tensor processing hardware can potentially reduce 95% energy cost by element-wise floating point tensor multiplications and 80% energy cost of dot products. We calculated the theoretical error expectation of L-Mul, and evaluated the algorithm on a wide range of textual, visual, and symbolic tasks, including natural language understanding, structural reasoning, mathematics, and commonsense question answering. Our numerical analysis experiments agree with the theoretical error estimation, which indicates that L-Mul with 4-bit mantissa achieves comparable precision as float8_e4m3 multiplications, and L-Mul with 3-bit mantissa outperforms float8_e5m2. Evaluation results on popular benchmarks show that directly applying L-Mul to the attention mechanism is almost lossless. We further show that replacing all floating point multiplications with 3-bit mantissa L-Mul in a transformer model achieves equivalent precision as using float8_e4m3 as accumulation precision in both fine-tuning and inference.

Characterizing non-Markovian quantum dynamics is currently hindered by the self-inconsistency and high computational complexity of existing quantum comb tomography (QCT) methods. In this work, we propose a self-consistent framework that unifies the quantum comb, instrument set, and initial states into a single geometric entity, termed as the Comb-Instrument-State (CIS) set. We demonstrate that the CIS set naturally resides on a product Stiefel manifold, allowing the tomography problem to be solved via efficient unconstrained Riemannian optimization while automatically preserving physical constraints. Numerical simulations confirm that our approach is computationally scalable and robust against gate definition errors, significantly outperforming conventional isometry-based QCT methods. Our work indicates the potential to efficiently learn quantum comb with fewer computational resources.

We provide a new theoretical framework for the variable-step deferred correction (DC) methods based on the well-known BDF2 formula. By using the discrete orthogonal convolution kernels, some high-order BDF2-DC methods are proven to be stable on arbitrary time grids according to the recent definition of stability (SINUM, 60: 2253-2272). It significantly relaxes the existing step-ratio restrictions for the BDF2-DC methods (BIT, 62: 1789-1822). The associated sharp error estimates are established by taking the numerical effects of the starting approximations into account, and they suggest that the BDF2-DC methods have no aftereffect, that is, the lower-order starting scheme for the BDF2 scheme will not cause a loss in the accuracy of the high-order BDF2-DC methods. Extensive tests on the graded and random time meshes are presented to support the new theory.

Scientific question answering (SQA) is an important task aimed at answering questions based on papers. However, current SQA datasets have limited reasoning types and neglect the relevance between tables and text, creating a significant gap with real scenarios. To address these challenges, we propose a QA benchmark for scientific tables and text with diverse reasoning types (SciTaT). To cover more reasoning types, we summarize various reasoning types from real-world questions. To involve both tables and text, we require the questions to incorporate tables and text as much as possible. Based on SciTaT, we propose a strong baseline (CaR), which combines various reasoning methods to address different reasoning types and process tables and text at the same time. CaR brings average improvements of 12.9% over other baselines on SciTaT, validating its effectiveness. Error analysis reveals the challenges of SciTaT, such as complex numerical calculations and domain knowledge.

Solving partial differential equations (PDEs) is a central task in scientific computing. Recently, neural network approximation of PDEs has received increasing attention due to its flexible meshless discretization and its potential for high-dimensional problems. One fundamental numerical difficulty is that random samples in the training set introduce statistical errors into the discretization of loss functional which may become the dominant error in the final approximation, and therefore overshadow the modeling capability of the neural network. In this work, we propose a new minmax formulation to optimize simultaneously the approximate solution, given by a neural network model, and the random samples in the training set, provided by a deep generative model. The key idea is to use a deep generative model to adjust random samples in the training set such that the residual induced by the approximate PDE solution can maintain a smooth profile when it is being minimized. Such an idea is achieved by implicitly embedding the Wasserstein distance between the residual-induced distribution and the uniform distribution into the loss, which is then minimized together with the residual. A nearly uniform residual profile means that its variance is small for any normalized weight function such that the Monte Carlo approximation error of the loss functional is reduced significantly for a certain sample size. The adversarial adaptive sampling (AAS) approach proposed in this work is the first attempt to formulate two essential components, minimizing the residual and seeking the optimal training set, into one minmax objective functional for the neural network approximation of PDEs.

In this article, we present a structured Kalman filter associated with the transformation matrix for observable Kalman canonical decomposition from conventional Kalman filter (CKF) in order to generate a more accurate time scale. The conventional Kalman filter is a special case of the proposed structured Kalman filter which yields the same predicted unobservable or observable states when some conditions are satisfied. We consider an optimization problem respective to the transformation matrix where the objective function is associated with not only the expected value of prediction error but also its variance. We reveal that such an objective function is a convex function and show some conditions under which CKF is nothing but the optimal algorithm if ideal computation is possible without computation error. A numerical example is presented to show the robustness of the proposed method in terms of the initial error covariance

Real-time detection and prediction of extreme weather protect human lives and infrastructure. Traditional methods rely on numerical threshold setting and manual interpretation of weather heatmaps with Geographic Information Systems (GIS), which can be slow and error-prone. Our research redefines Extreme Weather Events Detection (EWED) by framing it as a Visual Question Answering (VQA) problem, thereby introducing a more precise and automated solution. Leveraging Vision-Language Models (VLM) to simultaneously process visual and textual data, we offer an effective aid to enhance the analysis process of weather heatmaps. Our initial assessment of general-purpose VLMs (e.g., GPT-4-Vision) on EWED revealed poor performance, characterized by low accuracy and frequent hallucinations due to inadequate color differentiation and insufficient meteorological knowledge. To address these challenges, we introduce ClimateIQA, the first meteorological VQA dataset, which includes 8,760 wind gust heatmaps and 254,040 question-answer pairs covering four question types, both generated from the latest climate reanalysis data. We also propose Sparse Position and Outline Tracking (SPOT), an innovative technique that leverages OpenCV and K-Means clustering to capture and depict color contours in heatmaps, providing ClimateIQA with more accurate color spatial location information. Finally, we present Climate-Zoo, the first meteorological VLM collection, which adapts VLMs to meteorological applications using the ClimateIQA dataset. Experiment results demonstrate that models from Climate-Zoo substantially outperform state-of-the-art general VLMs, achieving an accuracy increase from 0% to over 90% in EWED verification. The datasets and models in this study are publicly available for future climate science research: https://github.com/AlexJJJChen/Climate-Zoo.

In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical quantity at time T, where the system is governed by a time-dependent Schr\"odinger equation. This type of control problem also has an intricate relation with machine learning. Our algorithms are based on a time-dependent Hamiltonian simulation method and a fast gradient-estimation algorithm. We also provide a comprehensive error analysis to quantify the total error from various steps, such as the finite-dimensional representation of the control function, the discretization of the Schr\"odinger equation, the numerical quadrature, and optimization. Our quantum algorithms require fault-tolerant quantum computers.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

Democratization of machine learning requires architectures that automatically adapt to new problems. Neural Differential Equations (NDEs) have emerged as a popular modeling framework by removing the need for ML practitioners to choose the number of layers in a recurrent model. While we can control the computational cost by choosing the number of layers in standard architectures, in NDEs the number of neural network evaluations for a forward pass can depend on the number of steps of the adaptive ODE solver. But, can we force the NDE to learn the version with the least steps while not increasing the training cost? Current strategies to overcome slow prediction require high order automatic differentiation, leading to significantly higher training time. We describe a novel regularization method that uses the internal cost heuristics of adaptive differential equation solvers combined with discrete adjoint sensitivities to guide the training process towards learning NDEs that are easier to solve. This approach opens up the blackbox numerical analysis behind the differential equation solver's algorithm and directly uses its local error estimates and stiffness heuristics as cheap and accurate cost estimates. We incorporate our method without any change in the underlying NDE framework and show that our method extends beyond Ordinary Differential Equations to accommodate Neural Stochastic Differential Equations. We demonstrate how our approach can halve the prediction time and, unlike other methods which can increase the training time by an order of magnitude, we demonstrate similar reduction in training times. Together this showcases how the knowledge embedded within state-of-the-art equation solvers can be used to enhance machine learning.

Latent Consistency Model (LCM) extends the Consistency Model to the latent space and leverages the guided consistency distillation technique to achieve impressive performance in accelerating text-to-image synthesis. However, we observed that LCM struggles to generate images with both clarity and detailed intricacy. To address this limitation, we initially delve into and elucidate the underlying causes. Our investigation identifies that the primary issue stems from errors in three distinct areas. Consequently, we introduce Trajectory Consistency Distillation (TCD), which encompasses trajectory consistency function and strategic stochastic sampling. The trajectory consistency function diminishes the distillation errors by broadening the scope of the self-consistency boundary condition and endowing the TCD with the ability to accurately trace the entire trajectory of the Probability Flow ODE. Additionally, strategic stochastic sampling is specifically designed to circumvent the accumulated errors inherent in multi-step consistency sampling, which is meticulously tailored to complement the TCD model. Experiments demonstrate that TCD not only significantly enhances image quality at low NFEs but also yields more detailed results compared to the teacher model at high NFEs.

Without accurate transcription of numerical data in scientific documents, a scientist cannot draw accurate conclusions. Unfortunately, the process of copying numerical data from one paper to another is prone to human error. In this paper, we propose to meet this challenge through the novel task of automatic table verification (AutoTV), in which the objective is to verify the accuracy of numerical data in tables by cross-referencing cited sources. To support this task, we propose a new benchmark, arXiVeri, which comprises tabular data drawn from open-access academic papers on arXiv. We introduce metrics to evaluate the performance of a table verifier in two key areas: (i) table matching, which aims to identify the source table in a cited document that corresponds to a target table, and (ii) cell matching, which aims to locate shared cells between a target and source table and identify their row and column indices accurately. By leveraging the flexible capabilities of modern large language models (LLMs), we propose simple baselines for table verification. Our findings highlight the complexity of this task, even for state-of-the-art LLMs like OpenAI's GPT-4. The code and benchmark will be made publicly available.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

Straightening the probability flow of the continuous-time generative models, such as diffusion models or flow-based models, is the key to fast sampling through the numerical solvers, existing methods learn a linear path by directly generating the probability path the joint distribution between the noise and data distribution. One key reason for the slow sampling speed of the ODE-based solvers that simulate these generative models is the global truncation error of the ODE solver, caused by the high curvature of the ODE trajectory, which explodes the truncation error of the numerical solvers in the low-NFE regime. To address this challenge, We propose a novel method called SeqRF, a learning technique that straightens the probability flow to reduce the global truncation error and hence enable acceleration of sampling and improve the synthesis quality. In both theoretical and empirical studies, we first observe the straightening property of our SeqRF. Through empirical evaluations via SeqRF over flow-based generative models, We achieve surpassing results on CIFAR-10, CelebA-64 times 64, and LSUN-Church datasets.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

We introduce FinCriticalED (Financial Critical Error Detection), a visual benchmark for evaluating OCR and vision language models on financial documents at the fact level. Financial documents contain visually dense and table heavy layouts where numerical and temporal information is tightly coupled with structure. In high stakes settings, small OCR mistakes such as sign inversion or shifted dates can lead to materially different interpretations, while traditional OCR metrics like ROUGE and edit distance capture only surface level text similarity. \ficriticaled provides 500 image-HTML pairs with expert annotated financial facts covering over seven hundred numerical and temporal facts. It introduces three key contributions. First, it establishes the first fact level evaluation benchmark for financial document understanding, shifting evaluation from lexical overlap to domain critical factual correctness. Second, all annotations are created and verified by financial experts with strict quality control over signs, magnitudes, and temporal expressions. Third, we develop an LLM-as-Judge evaluation pipeline that performs structured fact extraction and contextual verification for visually complex financial documents. We benchmark OCR systems, open source vision language models, and proprietary models on FinCriticalED. Results show that although the strongest proprietary models achieve the highest factual accuracy, substantial errors remain in visually intricate numerical and temporal contexts. Through quantitative evaluation and expert case studies, FinCriticalED provides a rigorous foundation for advancing visual factual precision in financial and other precision critical domains.

Scientific machine learning and the advent of the Physics-Informed Neural Network (PINN) show considerable potential in their capacity to identify solutions to complex differential equations. Over the past two years, much work has gone into the development of PINNs capable of solving the gravity field modeling problem -- i.e.\ learning a differentiable form of the gravitational potential from position and acceleration estimates. While the past PINN gravity models (PINN-GMs) have demonstrated advantages in model compactness, robustness to noise, and sample efficiency; there remain key modeling challenges which this paper aims to address. Specifically, this paper introduces the third generation of the Physics-Informed Neural Network Gravity Model (PINN-GM-III) which solves the problems of extrapolation error, bias towards low-altitude samples, numerical instability at high-altitudes, and compliant boundary conditions through numerous modifications to the model's design. The PINN-GM-III is tested by modeling a known heterogeneous density asteroid, and its performance is evaluated using seven core metrics which showcases its strengths against its predecessors and other analytic and numerical gravity models.

Recent ODE/SDE-based generative models, such as diffusion models, rectified flows, and flow matching, define a generative process as a time reversal of a fixed forward process. Even though these models show impressive performance on large-scale datasets, numerical simulation requires multiple evaluations of a neural network, leading to a slow sampling speed. We attribute the reason to the high curvature of the learned generative trajectories, as it is directly related to the truncation error of a numerical solver. Based on the relationship between the forward process and the curvature, here we present an efficient method of training the forward process to minimize the curvature of generative trajectories without any ODE/SDE simulation. Experiments show that our method achieves a lower curvature than previous models and, therefore, decreased sampling costs while maintaining competitive performance. Code is available at https://github.com/sangyun884/fast-ode.

We revisit the theoretical properties of Hamiltonian stochastic differential equations (SDES) for Bayesian posterior sampling, and we study the two types of errors that arise from numerical SDE simulation: the discretization error and the error due to noisy gradient estimates in the context of data subsampling. Our main result is a novel analysis for the effect of mini-batches through the lens of differential operator splitting, revising previous literature results. The stochastic component of a Hamiltonian SDE is decoupled from the gradient noise, for which we make no normality assumptions. This leads to the identification of a convergence bottleneck: when considering mini-batches, the best achievable error rate is O(eta^2), with eta being the integrator step size. Our theoretical results are supported by an empirical study on a variety of regression and classification tasks for Bayesian neural networks.

We present Datarus-R1-14B, a 14 B-parameter open-weights language model fine-tuned from Qwen 2.5-14B-Instruct to act as a virtual data analyst and graduate-level problem solver. Datarus is trained not on isolated question-answer pairs but on full analytical trajectories including reasoning steps, code execution, error traces, self-corrections, and final conclusions, all captured in a ReAct-style notebook format spanning finance, medicine, numerical analysis, and other quantitative domains. Our training pipeline combines (i) a trajectory-centric synthetic data generator that yielded 144 000 tagged notebook episodes, (ii) a dual-reward framework blending a lightweight tag-based structural signal with a Hierarchical Reward Model (HRM) that scores both single-step soundness and end-to-end coherence, and (iii) a memory-optimized implementation of Group Relative Policy Optimization (GRPO) featuring KV-cache reuse, sequential generation, and reference-model sharding. A cosine curriculum smoothly shifts emphasis from structural fidelity to semantic depth, reducing the format collapse and verbosity that often plague RL-aligned LLMs. A central design choice in Datarus is it dual reasoning interface. In agentic mode the model produces ReAct-tagged steps that invoke Python tools to execute real code; in reflection mode it outputs compact Chain-of-Thought (CoT) traces delimited by <think> and <answer> tags. On demanding postgraduate-level problems, Datarus exhibits an "AHA-moment" pattern: it sketches hypotheses, revises them once or twice, and converges avoiding the circular, token-inflating loops common to contemporary systems. Across standard public benchmarks Datarus surpasses similar size models and even reaches the level of larger reasoning models such as QwQ-32B achieving up to 30% higher accuracy on AIME 2024/2025 and LiveCodeBench while emitting 18-49% fewer tokens per solution.

The expanding computational costs and limited resources underscore the critical need for budgeted-iteration training, which aims to achieve optimal learning within predetermined iteration budgets.While learning rate schedules fundamentally govern the performance of different networks and tasks, particularly in budgeted-iteration scenarios, their design remains largely heuristic, lacking theoretical foundations.In addition, the optimal learning rate schedule requires extensive trial-and-error selection, making the training process inefficient.In this work, we propose the Unified Budget-Aware (UBA) schedule, a theoretically grounded learning rate schedule that consistently outperforms commonly-used schedules among diverse architectures and tasks under different constrained training budgets.First, we bridge the gap by constructing a novel training budget-aware optimization framework, which explicitly accounts for the robustness to landscape curvature variations.From this framework, we derive the UBA schedule, controlled by a single hyper-parameter varphi that provides a trade-off between flexibility and simplicity, eliminating the need for per-network numerical optimization. Moreover, we establish a theoretical connection between varphi and the condition number, adding interpretation and justification to our approach. Besides, we prove the convergence for different values of varphi.We offer practical guidelines for its selection via theoretical analysis and empirical results.xtensive experimental results show that UBA consistently surpasses the commonly-used schedules across diverse vision and language tasks, spanning network architectures (e.g., ResNet, OLMo) and scales, under different training-iteration budgets.