OpenRaiser/Intern-Atlas huggingface dataset:
Intervention-Aware Forecasting: Breaking Historical Limits from a System Perspective
Venue: arXiv cs.LG 2025
Year: 2025

Traditional time series forecasting methods predominantly rely on historical data patterns, neglecting external interventions that significantly shape future dynamics. Through control-theoretic analysis, we show that the implicit "self-stimulation" assumption limits the accuracy of these forecasts. To overcome this limitation, we propose an Intervention-Aware Time Series Forecasting (IATSF) framework explicitly designed to incorporate external interventions. We particularly emphasize textual interventions due to their unique capability to represent qualitative or uncertain influences inadequately captured by conventional exogenous variables. We propose a leak-free benchmark composed of temporally synchronized textual intervention data across synthetic and real-world scenarios. To rigorously evaluate IATSF, we develop FIATS, a lightweight forecasting model that integrates textual interventions through Channel-Aware Adaptive Sensitivity Modeling (CASM) and Channel-Aware Parameter Sharing (CAPS) mechanisms, enabling the model to adjust its sensitivity to interventions and historical data in a channel-specific manner. Extensive empirical evaluations confirm that FIATS surpasses state-of-the-art methods, highlighting that forecasting improvements stem explicitly from modeling external interventions rather than increased model complexity alone.
Tackling Decision Processes with Non-Cumulative Objectives using Reinforcement Learning
Venue: arXiv cs.LG 2025
Year: 2025

Markov decision processes (MDPs) are used to model a wide variety of applications ranging from game playing over robotics to finance. Their optimal policy typically maximizes the expected sum of rewards given at each step of the decision process. However, a large class of problems does not fit straightforwardly into this framework: Non-cumulative Markov decision processes (NCMDPs), where instead of the expected sum of rewards, the expected value of an arbitrary function of the rewards is maximized. Example functions include the maximum of the rewards or their mean divided by their standard deviation. In this work, we introduce a general mapping of NCMDPs to standard MDPs. This allows all techniques developed to find optimal policies for MDPs, such as reinforcement learning or dynamic programming, to be directly applied to the larger class of NCMDPs. Focusing on reinforcement learning, we show applications in a diverse set of tasks, including classical control, portfolio optimization in finance, and discrete optimization problems. Given our approach, we can improve both final performance and training time compared to relying on standard MDPs.
Challenging Gradient Boosted Decision Trees with Tabular Transformers for Fraud Detection at Booking.com
Venue: arXiv cs.LG 2025
Year: 2025

Transformer-based neural networks, empowered by Self-Supervised Learning (SSL), have demonstrated unprecedented performance across various domains. However, related literature suggests that tabular Transformers may struggle to outperform classical Machine Learning algorithms, such as Gradient Boosted Decision Trees (GBDT). In this paper, we aim to challenge GBDTs with tabular Transformers on a typical task faced in e-commerce, namely fraud detection. Our study is additionally motivated by the problem of selection bias, often occurring in real-life fraud detection systems. It is caused by the production system affecting which subset of traffic becomes labeled. This issue is typically addressed by sampling randomly a small part of the whole production data, referred to as a Control Group. This subset follows a target distribution of production data and therefore is usually preferred for training classification models with standard ML algorithms. Our methodology leverages the capabilities of Transformers to learn transferable representations using all available data by means of SSL, giving it an advantage over classical methods. Furthermore, we conduct large-scale experiments, pre-training tabular Transformers on vast amounts of data instances and fine-tuning them on smaller target datasets. The proposed approach outperforms heavily tuned GBDTs by a considerable margin of the Average Precision (AP) score in offline evaluations. Finally, we report the results of an online A/B experiment. Experimental results confirm the superiority of tabular Transformers compared to GBDTs in production, demonstrated by a statistically significant improvement in our business metric.
How to set AdamW's weight decay as you scale model and dataset size
Venue: arXiv cs.LG 2025
Year: 2025

The scaling of the optimal AdamW weight decay hyperparameter with model and dataset size is critical as we seek to build larger models, but is poorly understood. We show that weights learned by AdamW can be understood as an exponential moving average (EMA) of recent updates. This gives critical insights for how to set the weight decay in AdamW, and how the weight decay should scale with model and dataset size. In particular, the key hyperparameter for an exponential moving average is the EMA timescale. Intuitively, the EMA timescale can be understood as the number of recent iterations the EMA averages over. We find that the optimal timescale, measured in epochs, is roughly constant as we change model and dataset size. Moreover, given a learning rate, there is a one-to-one mapping from the EMA timescale to the weight decay hyperparameter. Thus, if the optimal EMA timescale is constant, that implies that as the dataset size increases, the optimal weight decay should fall and as the model size increases, the optimal weight decay should increase (if we follow the muP recommendation for scaling the learning rate). We validate these scaling rules on ResNet-18 and Vision Transformers trained on CIFAR-10 and ImageNet, and on NanoGPT pre-training on OpenWebText. Finally, we found that as training progresses, muP's learning rate scaling breaks down for AdamW unless weight decay is scaled appropriately.
Next-token prediction capacity: general upper bounds and a lower bound for transformers
Venue: arXiv cs.LG 2025
Year: 2025

Given a sequence of tokens, such as words, the task of next-token prediction is to predict the next-token conditional probability distribution. Decoder-only transformers have become effective models for this task, but their properties are still not fully understood. In particular, the largest number of distinct context sequences that a decoder-only transformer can interpolate next-token distributions for has not been established. To fill this gap, we prove upper and lower bounds on this number, which are equal up to a multiplicative constant. We prove these bounds in the general setting where next-token distributions can be arbitrary as well as the empirical setting where they are calculated from a finite number of document sequences. Our lower bounds are for one-layer multi-head decoder-only transformers and our proofs highlight an important injectivity property satisfied by self-attention. Furthermore, we provide numerical evidence that the minimal number of parameters for memorization is sufficient for being able to train the model to the entropy lower bound.
Biologically Inspired Predictive Coding TCN-Transformer for Anticipatory Human-Robot Interaction in Shared Physical Spaces
Venue: arXiv cs.HC 2025
Year: 2025

As mobile robots increasingly operate in environments shared with humans, proactively anticipating human motion rather than responding reactively is critical for preempting collisions during close-proximity navigation, while maintaining mobility efficiency and avoiding unnecessary yields. A timely and motivating engineering application is how autonomous vehicles interpret ambiguous right-of-way such as unsignalized pedestrian crossings. To address this challenge, this study explores the feasibility of decoding preparatory neural activity from wearable electroencephalography (EEG) to predict human motion intention before it is behaviorally expressed. Drawing inspiration from biological predictive coding mechanisms between the sensorimotor cortex and insula-frontoparietal network, we implement this principle in a Temporal Convolutional Network-Transformer architecture to decode fast-evolving EEG signals underlying perception-action transitions. In experiments involving twelve participants simulating road-crossing decisions under varying traffic volume, marked crosswalks, and traffic signals, neurophysiological analyses reveal hemispheric asymmetries in functional specialization and identify high-beta oscillations (16-25 Hz) in the right fronto-central region (F4) as robust neural markers of motor readiness and decision commitment. Using sliding-window feature extraction, we benchmarked sixteen classification models across traditional, recurrent, and convolutional deep learning architectures, and found that our approach achieved the highest Area Under the Curve (AUC) of 0.727 with an approximate 1-second look-ahead. This work demonstrates how biologically grounded temporal architectures can enhance anticipatory intelligence in autonomous systems and represents the first step toward proactive and adaptive human-robot interaction in the built environment.
A Uniform Concentration Inequality for Kernel-Based Two-Sample Statistics
Venue: arXiv cs.LG 2025
Year: 2025

In many contemporary statistical and machine learning methods, one needs to optimize an objective function that depends on the discrepancy between two probability distributions. The discrepancy can be referred to as a metric for distributions. Widely adopted examples of such a metric include Energy Distance (ED), distance Covariance (dCov), Maximum Mean Discrepancy (MMD), and the Hilbert-Schmidt Independence Criterion (HSIC). We show that these metrics can be unified under a general framework of kernel-based two-sample statistics. This paper establishes a novel uniform concentration inequality for the aforementioned kernel-based statistics. Our results provide upper bounds for estimation errors in the associated optimization problems, thereby offering both finite-sample and asymptotic performance guarantees. As illustrative applications, we demonstrate how these bounds facilitate the derivation of error bounds for procedures such as distance covariance-based dimension reduction, distance covariance-based independent component analysis, MMD-based fairness-constrained inference, MMD-based generative model search, and MMD-based generative adversarial networks.
Assessing the potential of deep learning for protein-ligand docking
Venue: arXiv cs.LG 2025
Year: 2025

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL) methods and benchmarks designed for protein-ligand docking have recently been introduced, to date no prior works have systematically studied the behavior of the latest docking and structure prediction methods within the broadly applicable context of (1) using predicted (apo) protein structures for docking (e.g., for applicability to new proteins); (2) binding multiple (cofactor) ligands concurrently to a given target protein (e.g., for enzyme design); and (3) having no prior knowledge of binding pockets (e.g., for generalization to unknown pockets). To enable a deeper understanding of docking methods' real-world utility, we introduce PoseBench, the first comprehensive benchmark for broadly applicable protein-ligand docking. PoseBench enables researchers to rigorously and systematically evaluate DL methods for apo-to-holo protein-ligand docking and protein-ligand structure prediction using both primary ligand and multi-ligand benchmark datasets, the latter of which we introduce for the first time to the DL community. Empirically, using PoseBench, we find that (1) DL co-folding methods generally outperform comparable conventional and DL docking baseline algorithms, yet popular methods such as AlphaFold 3 are still challenged by prediction targets with novel binding poses; (2) certain DL co-folding methods are highly sensitive to their input multiple sequence alignments, while others are not; and (3) DL methods struggle to strike a balance between structural accuracy and chemical specificity when predicting novel or multi-ligand protein targets. Code, data, tutorials, and benchmark results are available at https://github.com/BioinfoMachineLearning/PoseBench.
Text-to-Model: Text-Conditioned Neural Network Diffusion for Train-Once-for-All Personalization
Venue: arXiv cs.LG 2025
Year: 2025

Generative artificial intelligence (GenAI) has made significant progress in understanding world knowledge and generating content from human languages across various modalities, like text-to-text large language models, text-to-image stable diffusion, and text-to-video Sora. While in this paper, we investigate the capability of GenAI for text-to-model generation, to see whether GenAI can comprehend hyper-level knowledge embedded within AI itself parameters. Specifically, we study a practical scenario termed train-once-for-all personalization, aiming to generate personalized models for diverse end-users and tasks using text prompts. Inspired by the recent emergence of neural network diffusion, we present Tina, a text-conditioned neural network diffusion for train-once-for-all personalization. Tina leverages a diffusion transformer model conditioned on task descriptions embedded using a CLIP model. Despite the astronomical number of potential personalized tasks (e.g., $1.73\times10^{13}$), by our design, Tina demonstrates remarkable in-distribution and out-of-distribution generalization even trained on small datasets ($\sim 1000$). We further verify whether and how \Tina understands world knowledge by analyzing its capabilities under zero-shot/few-shot image prompts, different numbers of personalized classes, prompts of natural language descriptions, and predicting unseen entities.
A Single Motor Nano Aerial Vehicle with Novel Peer-to-Peer Communication and Sensing Mechanism
Venue: arXiv cs.RO 2025
Year: 2025

Communication and position sensing are among the most important capabilities for swarm robots to interact with their peers and perform tasks collaboratively. However, the hardware required to facilitate communication and position sensing is often too complicated, expensive, and bulky to be carried on swarm robots. Here we present Maneuverable Piccolissimo 3 (MP3), a minimalist, single motor drone capable of executing inter-robot communication via infrared light and triangulation-based sensing of relative bearing, distance, and elevation using message arrival time. Thanks to its novel design, MP3 can communicate with peers and localize itself using simple components, keeping its size and mass small and making it inherently safe for human interaction. We present the hardware and software design of MP3 and demonstrate its capability to localize itself, fly stably, and maneuver in the environment using peer-to-peer communication and sensing.
S-Eval: Towards Automated and Comprehensive Safety Evaluation for Large Language Models
Venue: arXiv cs.CR 2025
Year: 2025

Generative large language models (LLMs) have revolutionized natural language processing with their transformative and emergent capabilities. However, recent evidence indicates that LLMs can produce harmful content that violates social norms, raising significant concerns regarding the safety and ethical ramifications of deploying these advanced models. Thus, it is both critical and imperative to perform a rigorous and comprehensive safety evaluation of LLMs before deployment. Despite this need, owing to the extensiveness of LLM generation space, it still lacks a unified and standardized risk taxonomy to systematically reflect the LLM content safety, as well as automated safety assessment techniques to explore the potential risk efficiently. To bridge the striking gap, we propose S-Eval, a novel LLM-based automated Safety Evaluation framework with a newly defined comprehensive risk taxonomy. S-Eval incorporates two key components, i.e., an expert testing LLM ${M}_t$ and a novel safety critique LLM ${M}_c$. ${M}_t$ is responsible for automatically generating test cases in accordance with the proposed risk taxonomy. ${M}_c$ can provide quantitative and explainable safety evaluations for better risk awareness of LLMs. In contrast to prior works, S-Eval is efficient and effective in test generation and safety evaluation. Moreover, S-Eval can be flexibly configured and adapted to the rapid evolution of LLMs and accompanying new safety threats, test generation methods and safety critique methods thanks to the LLM-based architecture. S-Eval has been deployed in our industrial partner for the automated safety evaluation of multiple LLMs serving millions of users, demonstrating its effectiveness in real-world scenarios. Our benchmark is publicly available at https://github.com/IS2Lab/S-Eval.
Bracket Diffusion: HDR Image Generation by Consistent LDR Denoising
Venue: arXiv cs.GR 2025
Year: 2025

We demonstrate generating HDR images using the concerted action of multiple black-box, pre-trained LDR image diffusion models. Relying on a pre-trained LDR generative diffusion models is vital as, first, there is no sufficiently large HDR image dataset available to re-train them, and, second, even if it was, re-training such models is impossible for most compute budgets. Instead, we seek inspiration from the HDR image capture literature that traditionally fuses sets of LDR images, called "exposure brackets'', to produce a single HDR image. We operate multiple denoising processes to generate multiple LDR brackets that together form a valid HDR result. The key to making this work is to introduce a consistency term into the diffusion process to couple the brackets such that they agree across the exposure range they share while accounting for possible differences due to the quantization error. We demonstrate state-of-the-art unconditional and conditional or restoration-type (LDR2HDR) generative modeling results, yet in HDR.
A Memetic NSGA-III for Green Flexible Production with Real-Time Energy Costs & Emissions
Venue: arXiv cs.NE 2025
Year: 2025

The use of renewable energies strengthens decarbonization strategies. To integrate volatile renewable sources, energy systems require grid expansion, storage capabilities, or flexible consumption. This study focuses on industries that adapt production to real-time energy markets, offering flexible consumption to the grid. Flexible production considers not only traditional goals like minimizing production time, but also minimizing energy costs and emissions, thereby enhancing the sustainability of businesses. However, existing research focuses on single goals, neglects the combination of makespan, energy costs, and emissions, or assumes constant or periodic tariffs instead of a dynamic energy market. We present a novel memetic NSGA-III to minimize makespan, energy cost, and emissions, integrating real energy market data, and allowing manufacturers to adapt energy consumption to current grid conditions. Evaluating it with benchmark instances from literature and real energy market data, we explore the trade-offs between objectives, showcasing potential savings in energy costs and emissions on estimated Pareto fronts.
How do Observable Users Decompose D3 Code? A Qualitative Study
Venue: arXiv cs.HC 2025
Year: 2025

Many toolkit developers seek to streamline the visualization programming process through structured support such as prescribed templates and example galleries. However, few projects examine how users organize their own visualization programs and how their coding choices may deviate from the intents of toolkit developers, impacting visualization prototyping and design. Further, is it possible to infer users' reasoning indirectly through their code, even when users copy code from other sources? We explore this question through a qualitative analysis of 715 D3 programs on Observable. We identify three levels of program organization based on how users decompose their code into smaller blocks: Program-, Chart-, and Component-Level code decomposition, with a strong preference for Component-Level reasoning. In a series of interviews, we corroborate that these levels reflect how Observable users reason about visualization programs. We compare common user-made components with those theorized in the Grammar of Graphics to assess overlap in user and toolkit developer reasoning. We find that, while the Grammar of Graphics covers basic visualizations well, it falls short in describing complex visualization types, especially those with animation, interaction, and parameterization components. Our findings highlight how user practices differ from formal grammars and reinforce ongoing efforts to rethink visualization toolkit support, including augmenting learning tools and AI assistants to better reflect real-world coding strategies.
Exact Gauss-Newton Optimization for Training Deep Neural Networks
Venue: arXiv cs.LG 2025
Year: 2025

We present Exact Gauss-Newton (EGN), a stochastic second-order optimization algorithm that combines the generalized Gauss-Newton (GN) Hessian approximation with low-rank linear algebra to compute the descent direction. Leveraging the Duncan-Guttman matrix identity, the parameter update is obtained by factorizing a matrix which has the size of the mini-batch. This is particularly advantageous for large-scale machine learning problems where the dimension of the neural network parameter vector is several orders of magnitude larger than the batch size. Additionally, we show how improvements such as line search, adaptive regularization, and momentum can be seamlessly added to EGN to further accelerate the algorithm. Moreover, under mild assumptions, we prove that our algorithm converges in expectation to a stationary point of the objective. Finally, our numerical experiments demonstrate that EGN consistently exceeds, or at most matches the generalization performance of well-tuned SGD, Adam, GAF, SQN, and SGN optimizers across various supervised and reinforcement learning tasks.
LiteVAE: Lightweight and Efficient Variational Autoencoders for Latent Diffusion Models
Venue: arXiv cs.LG 2025
Year: 2025

Advances in latent diffusion models (LDMs) have revolutionized high-resolution image generation, but the design space of the autoencoder that is central to these systems remains underexplored. In this paper, we introduce LiteVAE, a new autoencoder design for LDMs, which leverages the 2D discrete wavelet transform to enhance scalability and computational efficiency over standard variational autoencoders (VAEs) with no sacrifice in output quality. We investigate the training methodologies and the decoder architecture of LiteVAE and propose several enhancements that improve the training dynamics and reconstruction quality. Our base LiteVAE model matches the quality of the established VAEs in current LDMs with a six-fold reduction in encoder parameters, leading to faster training and lower GPU memory requirements, while our larger model outperforms VAEs of comparable complexity across all evaluated metrics (rFID, LPIPS, PSNR, and SSIM).