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arXiv:2301.08789v4 Announce Type: replace Abstract: Active learning of Gaussian process (GP) surrogates has been useful for optimizing experimental designs for physical/computer simulation experiments, and for steering data acquisition schemes in machine learning. In this paper, we develop a method for active learning of piecewise, Jump GP surrogates. Jump GPs are continuous within, but discontinuous across, regions of a design space, as required for applications spanning autonomous materials design, configuration of smart factory systems, and many others. Although our active learning heuristics are appropriated from strategies originally designed for ordinary GPs, we demonstrate that additionally accounting for model bias, as opposed to the usual model uncertainty, is essential in the Jump GP context. Toward that end, we develop an estimator for bias and variance of Jump GP models. Illustrations, and evidence of the advantage of our proposed methods, are provided on a suite of synthetic benchmarks, and real-simulation experiments of varying complexity.

arXiv:2509.06976v1 Announce Type: new Abstract: Traffic demand prediction plays a critical role in intelligent transportation systems. Existing traffic prediction models primarily rely on temporal traffic data, with limited efforts incorporating human knowledge and experience for urban traffic demand forecasting. However, in real-world scenarios, traffic knowledge and experience derived from human daily life significantly influence precise traffic prediction. Such knowledge and experiences can guide the model in uncovering latent patterns within traffic data, thereby enhancing the accuracy and robustness of predictions. To this end, this paper proposes integrating structured temporal traffic data with textual data representing human knowledge and experience, resulting in a novel knowledge-guided cross-modal feature representation learning (KGCM) model for traffic demand prediction. Based on regional transportation characteristics, we construct a prior knowledge dataset using a large language model combined with manual authoring and revision, covering both regional and global knowledge and experiences. The KGCM model then learns multimodal data features through designed local and global adaptive graph networks, as well as a cross-modal feature fusion mechanism. A proposed reasoning-based dynamic update strategy enables dynamic optimization of the graph model's parameters, achieving optimal performance. Experiments on multiple traffic datasets demonstrate that our model accurately predicts future traffic demand and outperforms existing state-of-the-art (SOTA) models.

arXiv:2509.06977v1 Announce Type: new Abstract: This paper presents a configuration-first framework for evaluating cross-backend compatibility in deep learning systems deployed on CPU, GPU, and compiled runtimes. The framework decouples experiments from code using YAML, supports both library and repository models, and employs a three-tier verification protocol covering tensor-level closeness, activation alignment, and task-level metrics. Through 672 checks across multiple models and tolerance settings, we observe that 72.0% of runs pass, with most discrepancies occurring under stricter thresholds. Our results show that detection models and compiled backends are particularly prone to drift, often due to nondeterministic post-processing. We further demonstrate that deterministic adapters and selective fallbacks can substantially improve agreement without significant performance loss. To our knowledge, this is the first unified framework that systematically quantifies and mitigates cross-backend drift in deep learning, providing a reproducible methodology for dependable deployment across heterogeneous runtimes.

arXiv:2509.06978v1 Announce Type: new Abstract: In reliability engineering, conventional surrogate models encounter the "curse of dimensionality" as the number of random variables increases. While the active learning Kriging surrogate approaches with high-dimensional model representation (HDMR) enable effective approximation of high-dimensional functions and are widely applied to optimization problems, there are rare studies specifically focused on reliability analysis, which prioritizes prediction accuracy in critical regions over uniform accuracy across the entire domain. This study develops an active learning surrogate model method based on the Kriging-HDMR modeling for reliability analysis. The proposed approach facilitates the approximation of high-dimensional limit state functions through a composite representation constructed from multiple low-dimensional sub-surrogate models. The architecture of the surrogate modeling framework comprises three distinct stages: developing single-variable sub-surrogate models for all random variables, identifying the requirements for coupling-variable sub-surrogate models, and constructing the coupling-variable sub-surrogate models. Optimization mathematical models for selection of design of experiment samples are formulated based on each stage's characteristics, with objectives incorporating uncertainty variance, predicted mean, sample location and inter-sample distances. A candidate sample pool-free approach is adopted to achieve the selection of informative samples. Numerical experiments demonstrate that the proposed method achieves high computational efficiency while maintaining strong predictive accuracy in solving high-dimensional reliability problems.

arXiv:2509.06980v1 Announce Type: new Abstract: Large language models excel at basic reasoning but struggle with tasks that require interaction with external tools. We present RLFactory, a plug-and-play reinforcement learning post-training framework for multi-round tool use. RLFactory tackles (i) tool-call stability and adaptability amid tool heterogeneity and interface issues via an asyncio-based asynchronous caller and a decoupled tool/training architecture, and (ii) diverse evaluation needs via a reward layer supporting rule-based, model-judgment, and tool-verification signals. It reconstructs the MDP by introducing observation markers from tool feedback, closing the loop among model, tools, and environment, and implements a generate-parse-invoke-update workflow for dynamic policy optimization. On Search-R1 with Qwen3-4B, RLFactory achieves a 0.486 test score on the Natural Questions (NQ) dataset, surpassing larger models trained with similar techniques (e.g., Qwen2.5-7B-Instruct-GRPO at 0.473), and increases training throughput by 6.8x. RLFactory provides a low-barrier, highly adaptable framework for strengthening multi-round tool use of LLMs in real-world scenarios. Code: https://github.com/Simple-Efficient/RL-Factory.

arXiv:2509.06979v1 Announce Type: new Abstract: Arrival time prediction (ATP) of public transport vehicles is essential in improving passenger experience and supporting traffic management. Deep learning has demonstrated outstanding performance in ATP due to its ability to model non-linear and temporal dynamics. In the multi-step ATP, non-stationary data will degrade the model performance due to the variation in variables' joint distribution along the temporal direction. Previous studies mainly applied normalization to eliminate the non-stationarity in time series, thereby achieving better predictability. However, the normalization may obscure useful characteristics inherent in non-stationarity, which is known as the over-stationarization. In this work, to trade off predictability and non-stationarity, a new approach for multi-step ATP, named non-stationary ATP ( NSATP), is proposed. The method consists of two stages: series stationarization and non-stationarity effect recovery. The first stage aims at improving the predictability. As for the latter, NSATP extends a state-of-the-art method from one-dimensional to two dimensional based models to capture the hidden periodicity in time series and designs a compensation module of over-stationarization by learning scaling and shifting factors from raw data. 125 days' public transport operational data of Dresden is collected for validation. Experimental results show that compared to baseline methods, the proposed NSATP can reduce RMSE, MAE, and MAPE by 2.37%, 1.22%, and 2.26% for trams and by 1.72%, 0.60%, and 1.17% for buses, respectively.

arXiv:2505.13791v2 Announce Type: replace Abstract: Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In this work, we present Quetzal, a simple but scalable autoregressive model that builds molecules atom-by-atom in 3D. Treating each molecule as an ordered sequence of atoms, Quetzal combines a causal transformer that predicts the next atom's discrete type with a smaller Diffusion MLP that models the continuous next-position distribution. Compared to existing autoregressive baselines, Quetzal achieves substantial improvements in generation quality and is competitive with the performance of state-of-the-art diffusion models. In addition, by reducing the number of expensive forward passes through a dense transformer, Quetzal enables significantly faster generation speed, as well as exact divergence-based likelihood computation. Finally, without any architectural changes, Quetzal natively handles variable-size tasks like hydrogen decoration and scaffold completion. We hope that our work motivates a perspective on scalability and generality for generative modelling of 3D molecules.

arXiv:2509.06982v1 Announce Type: new Abstract: As large language models (LLMs) are increasingly deployed in real-world applications, ensuring the safety of their outputs during decoding has become a critical challenge. However, existing decoding-time interventions, such as Contrastive Decoding, often force a severe trade-off between safety and response quality. In this work, we propose CARE, a novel framework for decoding-time safety alignment that integrates three key components: (1) a guard model for real-time safety monitoring, enabling detection of potentially unsafe content; (2) a rollback mechanism with a token buffer to correct unsafe outputs efficiently at an earlier stage without disrupting the user experience; and (3) a novel introspection-based intervention strategy, where the model generates self-reflective critiques of its previous outputs and incorporates these reflections into the context to guide subsequent decoding steps. The framework achieves a superior safety-quality trade-off by using its guard model for precise interventions, its rollback mechanism for timely corrections, and our novel introspection method for effective self-correction. Experimental results demonstrate that our framework achieves a superior balance of safety, quality, and efficiency, attaining a low harmful response rate and minimal disruption to the user experience while maintaining high response quality.

arXiv:2502.07205v3 Announce Type: replace-cross Abstract: Reverberant speech, denoting the speech signal degraded by reverberation, contains crucial knowledge of both anechoic source speech and room impulse response (RIR). This work proposes a variational Bayesian inference (VBI) framework with neural speech prior (VINP) for joint speech dereverberation and blind RIR identification. In VINP, a probabilistic signal model is constructed in the time-frequency (T-F) domain based on convolution transfer function (CTF) approximation. For the first time, we propose using an arbitrary discriminative dereverberation deep neural network (DNN) to estimate the prior distribution of anechoic speech within a probabilistic model. By integrating both reverberant speech and the anechoic speech prior, VINP yields the maximum a posteriori (MAP) and maximum likelihood (ML) estimations of the anechoic speech spectrum and CTF filter, respectively. After simple transformations, the waveforms of anechoic speech and RIR are estimated. VINP is effective for automatic speech recognition (ASR) systems, which sets it apart from most deep learning (DL)-based single-channel dereverberation approaches. Experiments on single-channel speech dereverberation demonstrate that VINP attains state-of-the-art (SOTA) performance in mean opinion score (MOS) and word error rate (WER). For blind RIR identification, experiments demonstrate that VINP achieves SOTA performance in estimating reverberation time at 60 dB (RT60) and advanced performance in direct-to-reverberation ratio (DRR) estimation. Codes and audio samples are available online.

arXiv:2001.03346v3 Announce Type: replace-cross Abstract: We propose a novel framework for learning time-varying graphs from spatiotemporal measurements. Given an appropriate prior on the temporal behavior of signals, our proposed method can estimate time-varying graphs from a small number of available measurements. To achieve this, we introduce two regularization terms in convex optimization problems that constrain sparseness of temporal variations of the time-varying networks. Moreover, a computationally-scalable algorithm is introduced to efficiently solve the optimization problem. The experimental results with synthetic and real datasets (point cloud and temperature data) demonstrate our proposed method outperforms the existing state-of-the-art methods.