Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However, generating valid molecules using representations like SMILES is challenging for LLMs in few-shot settings. In this work, we explore how LLMs can generate 100% valid molecules. We evaluate whether LLMs can use SELFIES, a representation where every string corresponds to a valid molecule, for valid molecule generation but find that LLMs perform worse with SELFIES than with SMILES. We then examine LLMs' ability to correct invalid SMILES and find their capacity limited. Finally, we introduce SmiSelf, a cross-chemical language framework for invalid SMILES correction. SmiSelf converts invalid SMILES to SELFIES using grammatical rules, leveraging SELFIES' mechanisms to correct the invalid SMILES. Experiments show that SmiSelf ensures 100% validity while preserving molecular characteristics and maintaining or even enhancing performance on other metrics. SmiSelf helps expand LLMs' practical applications in biomedicine and is compatible with all SMILES-based generative models. Code is available at https://github.com/wentao228/SmiSelf.

In the context of industrial factories and energy producers, unplanned outages are highly costly and difficult to service. However, existing acoustic-anomaly detection studies largely rely on generic industrial or synthetic datasets, with few focused on hydropower plants due to limited access. This paper presents a comparative analysis of acoustic-based anomaly detection methods, as a way to improve predictive maintenance in hydropower plants. We address key challenges in the acoustic preprocessing under highly noisy conditions before extracting time- and frequency-domain features. Then, we benchmark three machine learning models: LSTM AE, K-Means, and OC-SVM, which are tested on two real-world datasets from the Rodundwerk II pumped-storage plant in Austria, one with induced anomalies and one with real-world conditions. The One-Class SVM achieved the best trade-off of accuracy (ROC AUC 0.966-0.998) and minimal training time, while the LSTM autoencoder delivered strong detection (ROC AUC 0.889-0.997) at the expense of higher computational cost.

This is the accepted version of the paper publis hed in 2025 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) . Given Name Surname line 2: dept. Given Name Surname line 2: dept. Abstract -- This study presents a machine learning - assisted approach to optimize task scheduling in cluster systems, focusing on node - affinity constraints. Traditional schedulers like Kubernetes struggle with real - time adaptability, whereas the proposed continuous transfer learning model evolves dynamically during operations, minimizing retraining needs. Evaluated on Google Cluster Data, the model achieves over 99% accuracy, reducing computational overhead and improving scheduling latency for constrained tasks. This scalable solution enables real - time optimization, advancing ma chine learning integration in cluster management and paving the way for future adaptive scheduling strategies. In the rapidly evolving landscape of cloud computing and distributed high - performance environments, the efficient management of architectural and software resources became apparently paramount for ensuring suitable performance and minimizing latency. As long as the industry organizations increasingly rely on cluster - based architectures to orchestrate their broad areas of possible applications, the importance of effective task scheduling has come to the forefront . Over the last few years, traditional schedulers, such as Kubernetes and some more, have laid the groundwork for managing containerized workloads; however, it was found that it poses a challenge for them to adapt to the dynamic nature of real - time workloads and node - affinity constraints [ 35 ] . These limitations result in inefficient resource utilization and longer scheduling delays, which ultimately affect overall system performance, especially in high - performance systems [9][18] . In mission - critical environments, these issues can escalate, disrupting vital systems like power networks, healthcare, defen s e systems, and others.

6G wireless networks aim to exploit semantic awareness to optimize radio resources. By optimizing the transmission through the lens of the desired goal, the energy consumption of transmissions can also be reduced, and the latency can be improved. To that end, this paper investigates a paradigm in which the capabilities of generative AI (GenAI) on the edge are harnessed for network optimization. In particular, we investigate an Unmanned Aerial Vehicle (UAV) handover framework that takes advantage of GenAI and semantic communication to maintain reliable connectivity. To that end, we propose a framework in which a lightweight MobileBERT language model, fine-tuned using Low-Rank Adaptation (LoRA), is deployed on the UAV. This model processes multi-attribute flight and radio measurements and performs multi-label classification to determine appropriate handover action. Concurrently, the model identifies an appropriate set of contextual "Reason Tags" that elucidate the decision's rationale. Our model, evaluated on a rule-based synthetic dataset of UAV handover scenarios, demonstrates the model's high efficacy in learning these rules, achieving high accuracy in predicting the primary handover decision. The model also shows strong performance in identifying supporting reasons, with an F1 micro-score of approximately 0.9 for reason tags.

The manual creation of the "Impression" section in radiology reports is a primary driver of radiologist burnout. To address this challenge, we propose a coarse-to-fine framework that leverages open-source large language models (LLMs) to automatically generate and personalize impressions from clinical findings. The system first produces a draft impression and then refines it using machine learning and reinforcement learning from human feedback (RLHF) to align with individual radiologists' styles while ensuring factual accuracy. We fine-tune LLaMA and Mistral models on a large dataset of reports from the University of Chicago Medicine. Our approach is designed to significantly reduce administrative workload and improve reporting efficiency while maintaining high standards of clinical precision.

Large language model (LLM) personalization aims to align model outputs with individuals' unique preferences and opinions. While recent efforts have implemented various personalization methods, a unified theoretical framework that can systematically understand the drivers of effective personalization is still lacking. In this work, we integrate the well-established cognitive dual-memory model into LLM personalization, by mirroring episodic memory to historical user engagements and semantic memory to long-term, evolving user beliefs. Specifically, we systematically investigate memory instantiations and introduce a unified framework, PRIME, using episodic and semantic memory mechanisms. We further augment PRIME with a novel personalized thinking capability inspired by the slow thinking strategy. Moreover, recognizing the absence of suitable benchmarks, we introduce a dataset using Change My View (CMV) from Reddit, specifically designed to evaluate long-context personalization. Extensive experiments validate PRIME's effectiveness across both long- and short-context scenarios. Further analysis confirms that PRIME effectively captures dynamic personalization beyond mere popularity biases.

Large language models (LLMs) deployed as agents introduce significant safety risks in clinical settings due to their potential for error and single points of failure. We introduce Tiered Agentic Oversight (TAO), a hierarchical multi-agent system that enhances AI safety through layered, automated supervision. Inspired by clinical hierarchies (e.g., nurse-physician-specialist) in hospital, TAO routes tasks to specialized agents based on complexity, creating a robust safety framework through automated inter- and intra-tier communication and role-playing. Crucially, this hierarchical structure functions as an effective error-correction mechanism, absorbing up to 24% of individual agent errors before they can compound. Our experiments reveal TAO outperforms single-agent and other multi-agent systems on 4 out of 5 healthcare safety benchmarks, with up to an 8.2% improvement. Ablation studies confirm key design principles of the system: (i) its adaptive architecture is over 3% safer than static, single-tier configurations, and (ii) its lower tiers are indispensable, as their removal causes the most significant degradation in overall safety. Finally, we validated the system's synergy with human doctors in a user study where a physician, acting as the highest tier agent, provided corrective feedback that improved medical triage accuracy from 40% to 60%. Project Page: https://tiered-agentic-oversight.github.io/

Culture is a rich and dynamic domain that evolves across both geography and time. However, existing studies on cultural understanding with vision-language models (VLMs) primarily emphasize geographic diversity, often overlooking the critical temporal dimensions. To bridge this gap, we introduce Hanfu-Bench, a novel, expert-curated multimodal dataset. Hanfu, a traditional garment spanning ancient Chinese dynasties, serves as a representative cultural heritage that reflects the profound temporal aspects of Chinese culture while remaining highly popular in Chinese contemporary society. Hanfu-Bench comprises two core tasks: cultural visual understanding and cultural image transcreation. The former task examines temporal-cultural feature recognition based on single- or multi-image inputs through multiple-choice visual question answering, while the latter focuses on transforming traditional attire into modern designs through cultural element inheritance and modern context adaptation. Our evaluation shows that closed VLMs perform comparably to non-experts on visual cutural understanding but fall short by 10% to human experts, while open VLMs lags further behind non-experts. For the transcreation task, multi-faceted human evaluation indicates that the best-performing model achieves a success rate of only 42%. Our benchmark provides an essential testbed, revealing significant challenges in this new direction of temporal cultural understanding and creative adaptation.

Mainstream large vision-language models (LVLMs) inherently encode cultural biases, highlighting the need for diverse multimodal datasets. To address this gap, we introduce PEARL, a large-scale Arabic multimodal dataset and benchmark explicitly designed for cultural understanding. Constructed through advanced agentic workflows and extensive human-in-the-loop annotations by 37 annotators from across the Arab world, PEARL comprises over 309K multimodal examples spanning ten culturally significant domains covering all Arab countries. We further provide two robust evaluation benchmarks (PEARL and PEARL-LITE) along with a specialized subset (PEARL-X) explicitly developed to assess nuanced cultural variations. Comprehensive evaluations on state-of-the-art open and proprietary LVLMs demonstrate that reasoning-centric instruction alignment substantially improves models' cultural grounding compared to conventional scaling methods. PEARL establishes a foundational resource for advancing culturally-informed multimodal modeling research. All datasets and benchmarks are publicly available.

Processing long contexts has become a critical capability for modern large language models (LLMs). Existing works leverage agent-based divide-and-conquer methods for processing long contexts. But these methods face crucial limitations, including prohibitive accumulated latency and amplified information loss from excessive agent invocations, and the disruption of inherent textual dependencies by immoderate partitioning. In this paper, we propose a novel multi-agent framework XpandA (Expand-Agent) coupled with question-driven workflow and dynamic partitioning for robust long-context processing. XpandA overcomes these limitations through: 1) dynamic partitioning of long texts, which adaptively modulates the filling rate of context windows for input sequences of vastly varying lengths; 2) question-guided protocol to update flat information ensembles within centralized shared memory, constructing consistent inter-agent knowledge across partitions; and 3) selectively replaying specific partitions based on the state-tracking of question-information couples to promote the resolution of inverted-order structures across partitions (e.g., flashbacks). We perform a comprehensive evaluation of XpandA on multiple long-context benchmarks with length varying from 1k to 1M, demonstrating XpandA's feasibility for processing ultra-long sequences and its significant effectiveness in enhancing the long-context capabilities of various LLMs by achieving 20\% improvements and 1.5x inference speedup over baselines of full-context, RAG and previous agent-based methods.