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Accelerating Battery Material Optimization through iterative Machine Learning

arXiv.org Artificial Intelligence

The performance of battery materials is determined by their composition and the processing conditions employed during commercial-scale fabrication, where raw materials undergo complex processing steps with various additives to yield final products. As the complexity of these parameters expands with the development of industry, conventional one-factor-at-a-time (OFAT) experiment becomes old fashioned. While domain expertise aids in parameter optimization, this traditional approach becomes increasingly vulnerable to cognitive limitations and anthropogenic biases as the complexity of factors grows. Herein, we introduce an iterative machine learning (ML) framework that integrates active learning to guide targeted experimentation and facilitate incremental model refinement. This method systematically leverages comprehensive experimental observations, including both successful and unsuccessful results, effectively mitigating human-induced biases and alleviating data scarcity. Consequently, it significantly accelerates exploration within the high-dimensional design space. Our results demonstrate that active-learning-driven experimentation markedly reduces the total number of experimental cycles necessary, underscoring the transformative potential of ML-based strategies in expediting battery material optimization.


A fast sound power prediction tool for genset noise using machine learning

arXiv.org Artificial Intelligence

This paper investigates the application of machine learning regression algorithms Kernel Ridge Regression (KRR), Huber Regressor (HR), and Gaussian Process Regression (GPR) for predicting sound power levels of gensets, offering significant value for marketing and sales teams during the early bidding process. When engine sizes and genset enclosure dimensions are tentative, and measured noise data is unavailable, these algorithms enable reliable noise level estimation for unbuilt gensets. The study utilizes high fidelity datasets from over 100 experiments conducted at Cummins Acoustics Technology Center (ATC) in a hemi-anechoic chamber, adhering to ISO 3744 standards. By using readily available information from the bidding and initial design stages, KRR predicts sound power with an average accuracy of within 5 dBA. While HR and GPR show slightly higher prediction errors, all models effectively capture the overall noise trends across various genset configurations. These findings present a promising method for early-stage noise estimation in genset design.


Synthetic Time Series Forecasting with Transformer Architectures: Extensive Simulation Benchmarks

arXiv.org Artificial Intelligence

Time series forecasting plays a critical role in domains such as energy, finance, and healthcare, where accurate predictions inform decision-making under uncertainty. Although Transformer-based models have demonstrated success in sequential modeling, their adoption for time series remains limited by challenges such as noise sensitivity, long-range dependencies, and a lack of inductive bias for temporal structure. In this work, we present a unified and principled framework for benchmarking three prominent Transformer forecasting architectures-Autoformer, Informer, and Patchtst-each evaluated through three architectural variants: Minimal, Standard, and Full, representing increasing levels of complexity and modeling capacity. We conduct over 1500 controlled experiments on a suite of ten synthetic signals, spanning five patch lengths and five forecast horizons under both clean and noisy conditions. Our analysis reveals consistent patterns across model families. To advance this landscape further, we introduce the Koopman-enhanced Transformer framework, Deep Koopformer, which integrates operator-theoretic latent state modeling to improve stability and interpretability. We demonstrate its efficacy on nonlinear and chaotic dynamical systems. Our results highlight Koopman based Transformer as a promising hybrid approach for robust, interpretable, and theoretically grounded time series forecasting in noisy and complex real-world conditions.


Causal Bayesian Networks for Data-driven Safety Analysis of Complex Systems

arXiv.org Artificial Intelligence

Ensuring safe operation of safety-critical complex systems interacting with their environment poses significant challenges, particularly when the system's world model relies on machine learning algorithms to process the perception input. A comprehensive safety argumentation requires knowledge of how faults or functional insufficiencies propagate through the system and interact with external factors, to manage their safety impact. While statistical analysis approaches can support the safety assessment, associative reasoning alone is neither sufficient for the safety argumentation nor for the identification and investigation of safety measures. A causal understanding of the system and its interaction with the environment is crucial for safeguarding safety-critical complex systems. It allows to transfer and generalize knowledge, such as insights gained from testing, and facilitates the identification of potential improvements. This work explores using causal Bayesian networks to model the system's causalities for safety analysis, and proposes measures to assess causal influences based on Pearl's framework of causal inference. We compare the approach of causal Bayesian networks to the well-established fault tree analysis, outlining advantages and limitations. In particular, we examine importance metrics typically employed in fault tree analysis as foundation to discuss suitable causal metrics. An evaluation is performed on the example of a perception system for automated driving. Overall, this work presents an approach for causal reasoning in safety analysis that enables the integration of data-driven and expert-based knowledge to account for uncertainties arising from complex systems operating in open environments.


SpGesture: Source-Free Domain-adaptive sEMG-based Gesture Recognition with Jaccard Attentive Spiking Neural Network

Neural Information Processing Systems

Surface electromyography (sEMG) based gesture recognition offers a natural and intuitive interaction modality for wearable devices. Despite significant advancements in sEMG-based gesture recognition models, existing methods often suffer from high computational latency and increased energy consumption. Additionally, the inherent instability of sEMG signals, combined with their sensitivity to distribution shifts in real-world settings, compromises model robustness. To tackle these challenges, we propose a novel SpGesture framework based on Spiking Neural Networks, which possesses several unique merits compared with existing methods: (1) Robustness: By utilizing membrane potential as a memory list, we pioneer the introduction of Source-Free Domain Adaptation into SNN for the first time. This enables SpGesture to mitigate the accuracy degradation caused by distribution shifts.


Blind Image Restoration via Fast Diffusion Inversion

Neural Information Processing Systems

Image Restoration (IR) methods based on a pre-trained diffusion model have demonstrated state-of-the-art performance. However, they have two fundamental limitations: 1) they often assume that the degradation operator is completely known and 2) they alter the diffusion sampling process, which may result in restored images that do not lie onto the data manifold. To address these issues, we propose Blind Image Restoration via fast Diffusion inversion (BIRD) a blind IR method that jointly optimizes for the degradation model parameters and the restored image. To ensure that the restored images lie onto the data manifold, we propose a novel sampling technique on a pre-trained diffusion model. A key idea in our method is not to modify the reverse sampling, i.e., not to alter all the intermediate latents, once an initial noise is sampled.


Generated and Pseudo Content guided Prototype Refinement for Few-shot Point Cloud Segmentation

Neural Information Processing Systems

Few-shot 3D point cloud semantic segmentation aims to segment query point clouds with only a few annotated support point clouds. Existing prototype-based methods learn prototypes from the 3D support set to guide the segmentation of query point clouds. However, they encounter the challenge of low prototype quality due to constrained semantic information in the 3D support set and class information bias between support and query sets. To address these issues, in this paper, we propose a novel framework called Generated and Pseudo Content guided Prototype Refinement (GPCPR), which explicitly leverages LLM-generated content and reliable query context to enhance prototype quality. GPCPR achieves prototype refinement through two core components: LLM-driven Generated Content-guided Prototype Refinement (GCPR) and Pseudo Query Context-guided Prototype Refinement (PCPR).


First-Explore, then Exploit: Meta-Learning to Solve Hard Exploration-Exploitation Trade-Offs

Neural Information Processing Systems

Standard reinforcement learning (RL) agents never intelligently explore like a human (i.e. Across episodes, RL agents struggle to perform even simple exploration strategies, for example systematic search that avoids exploring the same location multiple times. Meta-RL is a potential solution, as unlike standard RL, meta-RL can learn to explore, and potentially learn highly complex strategies far beyond those of standard RL, strategies such as experimenting in early episodes to learn new skills, or conducting experiments to learn about the current environment.Traditional meta-RL focuses on the problem of learning to optimally balance exploration and exploitation to maximize the cumulative reward of the episode sequence (e.g., aiming to maximize the total wins in a tournament -- while also improving as a player).We identify a new challenge with state-of-the-art cumulative-reward meta-RL methods.When optimal behavior requires exploration that sacrifices immediate reward to enable higher subsequent reward, existing state-of-the-art cumulative-reward meta-RL methods become stuck on the local optimum of failing to explore.Our method, First-Explore, overcomes this limitation by learning two policies: one to solely explore, and one to solely exploit. When exploring requires forgoing early-episode reward, First-Explore significantly outperforms existing cumulative meta-RL methods. By identifying and solving the previously unrecognized problem of forgoing reward in early episodes, First-Explore represents a significant step towards developing meta-RL algorithms capable of human-like exploration on a broader range of domains.


MMM-RS: A Multi-modal, Multi-GSD, Multi-scene Remote Sensing Dataset and Benchmark for Text-to-Image Generation

Neural Information Processing Systems

Recently, the diffusion-based generative paradigm has achieved impressive general image generation capabilities with text prompts due to its accurate distribution modeling and stable training process. However, generating diverse remote sensing (RS) images that are tremendously different from general images in terms of scale and perspective remains a formidable challenge due to the lack of a comprehensive remote sensing image generation dataset with various modalities, ground sample distances (GSD), and scenes. In this paper, we propose a Multi-modal, Multi-GSD, Multi-scene Remote Sensing (MMM-RS) dataset and benchmark for text-to-image generation in diverse remote sensing scenarios. Specifically, we first collect nine publicly available RS datasets and conduct standardization for all samples. To bridge RS images to textual semantic information, we utilize a large-scale pretrained vision-language model to automatically output text prompts and perform hand-crafted rectification, resulting in information-rich text-image pairs (including multi-modal images).


SolarCube: An Integrative Benchmark Dataset Harnessing Satellite and In-situ Observations for Large-scale Solar Energy Forecasting

Neural Information Processing Systems

Solar power is a critical source of renewable energy, offering significant potential to lower greenhouse gas emissions and mitigate climate change. However, the cloud induced-variability of solar radiation reaching the earth's surface presents a challenge for integrating solar power into the grid (e.g., storage and backup management). The new generation of geostationary satellites such as GOES-16 has become an important data source for large-scale and high temporal frequency solar radiation forecasting. However, no machine-learning-ready dataset has integrated geostationary satellite data with fine-grained solar radiation information to support forecasting model development and benchmarking with consistent metrics. SolarCube covers 19 study areas distributed over multiple continents: North America, South America, Asia, and Oceania.