The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and automation capabilities across various domains, their application in materials science remains limited due to a lack of benchmarking standards and practical implementation frameworks. To address these challenges, we introduce Mixture-of-Workflows for Self-Corrective Retrieval-Augmented Generation (CRAG-MoW) - a novel paradigm that orchestrates multiple agentic workflows employing distinct CRAG strategies using open-source LLMs. Unlike prior approaches, CRAG-MoW synthesizes diverse outputs through an orchestration agent, enabling direct evaluation of multiple LLMs across the same problem domain. We benchmark CRAG-MoWs across small molecules, polymers, and chemical reactions, as well as multi-modal nuclear magnetic resonance (NMR) spectral retrieval. Our results demonstrate that CRAG-MoWs achieve performance comparable to GPT-4o while being preferred more frequently in comparative evaluations, highlighting the advantage of structured retrieval and multi-agent synthesis. By revealing performance variations across data types, CRAG-MoW provides a scalable, interpretable, and benchmark-driven approach to optimizing AI architectures for materials discovery. These insights are pivotal in addressing fundamental gaps in benchmarking LLMs and autonomous AI agents for scientific applications.

This paper introduce the Python package Sparklen (see Lacoste (2025)), which implements a complete set of statistical learning methods for exponential Hawkes processes with an emphasize on high-dimension setting. Hawkes processes, introduced in Hawkes (1971), form a specific but rather versatile class of point processes. Such processes model time series in which the occurrence of one event temporarily increases the probability of other events occurring. This intrinsic ability to take into account self-exciting effects makes them particularly interesting for real data modeling. Historically applied in seismology (see Ogata (1988)), they have since been used in a wide variety of other fields, including neuroscience in Reynaud-Bouret, Rivoirard, and Tuleau-Malot (2013), finance in Bacry, Mastromatteo, and Muzy (2015), ecology in Denis, Dion-Blanc, Lacoste, Sansonnet, and Bas (2024). The multidimensional version, known as the Multivariate Hawkes Processes (MHP), captures additionally interactions among each univariate process within a network. This generalization enables the modeling of more intricate dynamics, significantly expanding the range of potential applications. For example, MHP has been applied to model action potentials within neural networks in Bonnet, Dion-Blanc, Gindraud, and Lemler (2022), or for trend detection in social networks in Pinto, Chahed, and Altman (2015).

Sample efficiency is critical for online Reinforcement Learning from Human Feedback (RLHF). While existing works investigate sample-efficient online exploration strategies, the potential of utilizing misspecified yet relevant reward models to accelerate learning remains underexplored. This paper studies how to transfer knowledge from those imperfect reward models in online RLHF. We start by identifying a novel property of the KL-regularized RLHF objective: \emph{a policy's ability to cover the optimal policy is captured by its sub-optimality}. Building on this insight, we propose a theoretical transfer learning algorithm with provable benefits compared to standard online learning. Our approach achieves low regret in the early stage by quickly adapting to the best available source reward models without prior knowledge of their quality, and over time, it attains an $\tilde{O}(\sqrt{T})$ regret bound \emph{independent} of structural complexity measures. Inspired by our theoretical findings, we develop an empirical algorithm with improved computational efficiency, and demonstrate its effectiveness empirically in summarization tasks.

Accurate prediction of structural failure modes under seismic excitations is essential for seismic risk and resilience assessment. Traditional simulation-based approaches often result in imbalanced datasets dominated by non-failure or frequently observed failure scenarios, limiting the effectiveness in machine learning-based prediction. To address this challenge, this study proposes a framework for constructing balanced datasets that include distinct failure modes. The framework consists of three key steps. First, critical ground motion features (GMFs) are identified to effectively represent ground motion time histories. Second, an adaptive algorithm is employed to estimate the probability densities of various failure domains in the space of critical GMFs and structural parameters. Third, samples generated from these probability densities are transformed into ground motion time histories by using a scaling factor optimization process. A balanced dataset is constructed by performing nonlinear response history analyses on structural systems with parameters matching the generated samples, subjected to corresponding transformed ground motion time histories. Deep neural network models are trained on balanced and imbalanced datasets to highlight the importance of dataset balancing. To further evaluate the framework's applicability, numerical investigations are conducted using two different structural models subjected to recorded and synthetic ground motions. The results demonstrate the framework's robustness and effectiveness in addressing dataset imbalance and improving machine learning performance in seismic failure mode prediction.

In practice, physical spatiotemporal forecasting can suffer from data scarcity, because collecting large-scale data is non-trivial, especially for extreme events. Hence, we propose \method{}, a novel probabilistic framework to realize iterative self-training with new self-ensemble strategies, achieving better physical consistency and generalization on extreme events. Following any base forecasting model, we can encode its deterministic outputs into a latent space and retrieve multiple codebook entries to generate probabilistic outputs. Then BeamVQ extends the beam search from discrete spaces to the continuous state spaces in this field. We can further employ domain-specific metrics (e.g., Critical Success Index for extreme events) to filter out the top-k candidates and develop the new self-ensemble strategy by combining the high-quality candidates. The self-ensemble can not only improve the inference quality and robustness but also iteratively augment the training datasets during continuous self-training. Consequently, BeamVQ realizes the exploration of rare but critical phenomena beyond the original dataset. Comprehensive experiments on different benchmarks and backbones show that BeamVQ consistently reduces forecasting MSE (up to 39%), enhancing extreme events detection and proving its effectiveness in handling data scarcity.

This paper addresses the problem of satellite inspection, where one or more satellites (inspectors) are tasked with imaging or inspecting a resident space object (RSO) due to potential malfunctions or anomalies. Inspection strategies are often reduced to a discretized action space with predefined waypoints, facilitating tractability in both classical optimization and machine learning based approaches. However, this discretization can lead to suboptimal guidance in certain scenarios. This study presents a comparative simulation to explore the tradeoffs of passive versus active strategies in multi-agent missions. Key factors considered include RSO dynamic mode, state uncertainty, unmodeled entrance criteria, and inspector motion types. The evaluation is conducted with a focus on fuel utilization and surface coverage. Building on a Monte-Carlo based evaluator of passive strategies and a reinforcement learning framework for training active inspection policies, this study investigates conditions under which passive strategies, such as Natural Motion Circumnavigation (NMC), may perform comparably to active strategies like Reinforcement Learning based waypoint transfers.

Cascading failures (CF) entail component breakdowns spreading through infrastructure networks, causing system-wide collapse. Predicting CFs is of great importance for infrastructure stability and urban function. Despite extensive research on CFs in single networks such as electricity and road networks, interdependencies among diverse infrastructures remain overlooked, and capturing intra-infrastructure CF dynamics amid complex evolutions poses challenges. To address these gaps, we introduce the \textbf{I}ntegrated \textbf{I}nterdependent \textbf{I}nfrastructure CF model ($I^3$), designed to capture CF dynamics both within and across infrastructures. $I^3$ employs a dual GAE with global pooling for intra-infrastructure dynamics and a heterogeneous graph for inter-infrastructure interactions. An initial node enhancement pre-training strategy mitigates GCN-induced over-smoothing. Experiments demonstrate $I^3$ achieves a 31.94\% in terms of AUC, 18.03\% in terms of Precision, 29.17\% in terms of Recall, 22.73\% in terms of F1-score boost in predicting infrastructure failures, and a 28.52\% reduction in terms of RMSE for cascade volume forecasts compared to leading models. It accurately pinpoints phase transitions in interconnected and singular networks, rectifying biases in models tailored for singular networks. Access the code at https://github.com/tsinghua-fib-lab/Icube.

Quantization is critical for realizing efficient inference of LLMs. Traditional quantization methods are hardware-agnostic, limited to bit-width constraints, and lacking circuit-level insights, such as timing and energy characteristics of Multiply-Accumulate (MAC) units. We introduce HALO, a versatile framework that adapts to various hardware through a Hardware-Aware Post-Training Quantization (PTQ) approach. By leveraging MAC unit properties, HALO minimizes critical-path delays and enables dynamic frequency scaling. Deployed on LLM accelerators like TPUs and GPUs, HALO achieves on average 270% performance gains and 51% energy savings, all with minimal accuracy drop.

This is a preprint version. Figure 1: We present an effective and efficient coverage path planning approach that exploits a robot manipulator's redundancy and task tolerances to minimize joint space costs. This task has (B) rotational redundancy around the tool's principal axis and (C) translational tolerance tangential to the wok surface, as the finishing disk can have multiple contact points with the wok. Due to the redundancy, infinite possible motions can cover the surface, and our approach finds one that minimizes joint space costs. Abstract -- Many robotic applications, such as sanding, polishing, wiping and sensor scanning, require a manipulator to dexterously cover a surface using its end-effector . In this paper, we provide an efficient and effective coverage path planning approach that leverages a manipulator's redundancy and task tolerances to minimize costs in joint space. We formulate the problem as a Generalized Traveling Salesman Problem and hierarchically streamline the graph size. Our strategy is to identify guide paths that roughly cover the surface and accelerate the computation by solving a sequence of smaller problems.

Multispectral to Hyperspectral using Pretrained Foundational model Ruben Gonzalez* 1, Conrad M Albrecht 1, Nassim Ait Ali Braham 1, Devyani Lambhate* 2, Joao Lucas de Sousa Almeida 2, Paolo Fraccaro 2, Benedikt Blumenstiel 2, Thomas Brunschwiler 2, and Ranjini Bangalore 2 1 Remote Sensing Technology Institute, German Aerospace Center (DLR), Germany 2 IBM Research Labs, India, U.K., Zurich, Brazil February 28, 2025 Abstract Hyperspectral imaging provides detailed spectral information, offering significant potential for monitoring greenhouse gases like CH 4 and NO 2. However, its application is constrained by limited spatial coverage and infrequent revisit times. In contrast, multispectral imaging delivers broader spatial and temporal coverage but lacks the spectral granularity required for precise GHG detection. To address these challenges, this study proposes Spectral and Spatial-Spectral transformer models that reconstructs hyperspectral data from multispectral inputs. The models in this paper are pretrained on EnMAP and EMIT datasets and fine-tuned on spatio-temporally aligned (Sentinel-2, EnMAP) and (HLS-S30, EMIT) image pairs respectively. Our model has the potential to enhance atmospheric monitoring by combining the strengths of hyperspectral and multispectral imaging systems. 1 Introduction Satellite images are being used to create detailed maps of Earth's surface.