Archives AI News

arXiv:2502.07735v3 Announce Type: replace-cross Abstract: Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.

arXiv:2508.11274v2 Announce Type: replace Abstract: This paper establishes the first polynomial convergence rates for Gaussian kernel ridge regression (KRR) with a fixed hyperparameter in both the uniform and the $L^{2}$-norm. The uniform convergence result closes a gap in the theoretical understanding of KRR with the Gaussian kernel, where no such rates were previously known. In addition, we prove a polynomial $L^{2}$-convergence rate in the case, where the Gaussian kernel's width parameter is fixed. This also contributes to the broader understanding of smooth kernels, for which previously only sub-polynomial $L^{2}$-rates were known in similar settings. Together, these results provide new theoretical justification for the use of Gaussian KRR with fixed hyperparameters in nonparametric regression.

arXiv:2509.09078v1 Announce Type: new Abstract: Given-data methods for variance-based sensitivity analysis have significantly advanced the feasibility of Sobol' index computation for computationally expensive models and models with many inputs. However, the limitations of existing methods still preclude their application to models with an extremely large number of inputs. In this work, we present practical extensions to the existing given-data Sobol' index method, which allow variance-based sensitivity analysis to be efficiently performed on large models such as neural networks, which have $>10^4$ parameterizable inputs. For models of this size, holding all input-output evaluations simultaneously in memory -- as required by existing methods -- can quickly become impractical. These extensions also support nonstandard input distributions with many repeated values, which are not amenable to equiprobable partitions employed by existing given-data methods. Our extensions include a general definition of the given-data Sobol' index estimator with arbitrary partition, a streaming algorithm to process input-output samples in batches, and a heuristic to filter out small indices that are indistinguishable from zero indices due to statistical noise. We show that the equiprobable partition employed in existing given-data methods can introduce significant bias into Sobol' index estimates even at large sample sizes and provide numerical analyses that demonstrate why this can occur. We also show that our streaming algorithm can achieve comparable accuracy and runtimes with lower memory requirements, relative to current methods which process all samples at once. We demonstrate our novel developments on two application problems in neural network modeling.

arXiv:2509.09052v1 Announce Type: new Abstract: Data-driven weather models have recently achieved state-of-the-art performance, yet progress has plateaued in recent years. This paper introduces a Mixture of Experts (MoWE) approach as a novel paradigm to overcome these limitations, not by creating a new forecaster, but by optimally combining the outputs of existing models. The MoWE model is trained with significantly lower computational resources than the individual experts. Our model employs a Vision Transformer-based gating network that dynamically learns to weight the contributions of multiple "expert" models at each grid point, conditioned on forecast lead time. This approach creates a synthesized deterministic forecast that is more accurate than any individual component in terms of Root Mean Squared Error (RMSE). Our results demonstrate the effectiveness of this method, achieving up to a 10% lower RMSE than the best-performing AI weather model on a 2-day forecast horizon, significantly outperforming individual experts as well as a simple average across experts. This work presents a computationally efficient and scalable strategy to push the state of the art in data-driven weather prediction by making the most out of leading high-quality forecast models.

arXiv:2509.03084v2 Announce Type: replace-cross Abstract: Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the art performance on a range of predictive tasks including molecular properties, structure generation, and protein-ligand interactions. The majority of approaches are limited by their use of static structures and it remains an open question, how best to use atomistic molecular dynamics (MD) simulations to develop more generalized models to improve prediction accuracy for novel molecular structures. We present SURrogate mmGBSA (SurGBSA) as a new modeling approach for MD-based representation learning, which learns a surrogate function of the Molecular Mechanics Generalized Born Surface Area (MMGBSA). We show for the first time the benefits of physics-informed pre-training to train a surrogate MMGBSA model on a collection of over 1.4 million 3D trajectories collected from MD simulations of the CASF-2016 benchmark. SurGBSA demonstrates a dramatic 27,927x speedup versus a traditional physics-based single-point MMGBSA calculation while nearly matching single-point MMGBSA accuracy on the challenging pose ranking problem for identification of the correct top pose (-0.4% difference). Our work advances the development of molecular foundation models by showing model improvements when training on MD simulations. Models, code and training data are made publicly available.

arXiv:2509.09053v1 Announce Type: new Abstract: The integration of renewable and distributed energy resources reshapes modern power systems, challenging conventional protection schemes. This scoping review synthesizes recent literature on machine learning (ML) applications in power system protection and disturbance management, following the PRISMA for Scoping Reviews framework. Based on over 100 publications, three key objectives are addressed: (i) assessing the scope of ML research in protection tasks; (ii) evaluating ML performance across diverse operational scenarios; and (iii) identifying methods suitable for evolving grid conditions. ML models often demonstrate high accuracy on simulated datasets; however, their performance under real-world conditions remains insufficiently validated. The existing literature is fragmented, with inconsistencies in methodological rigor, dataset quality, and evaluation metrics. This lack of standardization hampers the comparability of results and limits the generalizability of findings. To address these challenges, this review introduces a ML-oriented taxonomy for protection tasks, resolves key terminological inconsistencies, and advocates for standardized reporting practices. It further provides guidelines for comprehensive dataset documentation, methodological transparency, and consistent evaluation protocols, aiming to improve reproducibility and enhance the practical relevance of research outcomes. Critical gaps remain, including the scarcity of real-world validation, insufficient robustness testing, and limited consideration of deployment feasibility. Future research should prioritize public benchmark datasets, realistic validation methods, and advanced ML architectures. These steps are essential to move ML-based protection from theoretical promise to practical deployment in increasingly dynamic and decentralized power systems.

arXiv:2207.03400v2 Announce Type: replace Abstract: In general, Deep Neural Networks (DNNs) are evaluated by the generalization performance measured on unseen data excluded from the training phase. Along with the development of DNNs, the generalization performance converges to the state-of-the-art and it becomes difficult to evaluate DNNs solely based on this metric. The robustness against adversarial attack has been used as an additional metric to evaluate DNNs by measuring their vulnerability. However, few studies have been performed to analyze the adversarial robustness in terms of the geometry in DNNs. In this work, we perform an empirical study to analyze the internal properties of DNNs that affect model robustness under adversarial attacks. In particular, we propose the novel concept of the Populated Region Set (PRS), where training samples are populated more frequently, to represent the internal properties of DNNs in a practical setting. From systematic experiments with the proposed concept, we provide empirical evidence to validate that a low PRS ratio has a strong relationship with the adversarial robustness of DNNs. We also devise PRS regularizer leveraging the characteristics of PRS to improve the adversarial robustness without adversarial training.

arXiv:2509.09070v1 Announce Type: new Abstract: Most explainable AI (XAI) frameworks face two practical limitations: the exponential cost of reasoning over feature subsets and the reduced expressiveness of summarizing effects as single scalar values. We present STRIDE, a scalable framework that aims to mitigate both issues by framing explanation as a subset-enumeration-free, orthogonal functional decomposition in a Reproducing Kernel Hilbert Space (RKHS). Rather than focusing only on scalar attributions, STRIDE computes functional components f_S(x_S) via an analytical projection scheme based on a recursive kernel-centering procedure, avoiding explicit subset enumeration. In the tabular setups we study, the approach is model-agnostic, provides both local and global views, and is supported by theoretical results on orthogonality and L^2 convergence under stated assumptions. On public tabular benchmarks in our environment, we observed speedups ranging from 0.6 times (slower than TreeSHAP on a small dataset) to 9.7 times (California), with a median approximate 3.0 times across 10 datasets, while maintaining high fidelity (R^2 between 0.81 and 0.999) and substantial rank agreement on most datasets. Overall, STRIDE complements scalar attribution methods by offering a structured functional perspective, enabling novel diagnostics like 'component surgery' to quantitatively measure the impact of specific interactions within our experimental scope.

arXiv:2408.07016v2 Announce Type: replace Abstract: Representation learning is an approach that allows to discover and extract the factors of variation from the data. Intuitively, a representation is said to be disentangled if it separates the different factors of variation in a way that is understandable to humans. Definitions of disentanglement and metrics to measure it usually assume that the factors of variation are independent of each other. However, this is generally false in the real world, which limits the use of these definitions and metrics to very specific and unrealistic scenarios. In this paper we give a definition of disentanglement based on information theory that is also valid when the factors of variation are not independent. Furthermore, we relate this definition to the Information Bottleneck Method. Finally, we propose a method to measure the degree of disentanglement from the given definition that works when the factors of variation are not independent. We show through different experiments that the method proposed in this paper correctly measures disentanglement with non-independent factors of variation, while other methods fail in this scenario.

arXiv:2509.09073v1 Announce Type: new Abstract: Creating models from past observations and ensuring their effectiveness on new data is the essence of machine learning. However, selecting models that generalize well remains a challenging task. Related to this topic, the Rashomon Effect refers to cases where multiple models perform similarly well for a given learning problem. This often occurs in real-world scenarios, like the manufacturing process or medical diagnosis, where diverse patterns in data lead to multiple high-performing solutions. We propose the Rashomon Ensemble, a method that strategically selects models from these diverse high-performing solutions to improve generalization. By grouping models based on both their performance and explanations, we construct ensembles that maximize diversity while maintaining predictive accuracy. This selection ensures that each model covers a distinct region of the solution space, making the ensemble more robust to distribution shifts and variations in unseen data. We validate our approach on both open and proprietary collaborative real-world datasets, demonstrating up to 0.20+ AUROC improvements in scenarios where the Rashomon ratio is large. Additionally, we demonstrate tangible benefits for businesses in various real-world applications, highlighting the robustness, practicality, and effectiveness of our approach.