Graph Machine Learning (Graph ML
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Graph Machine Learning in the Era of Large Language Models (LLMs)
Announce Type: replace Abstract: Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a cornerstone in Graph Machine Learning (Graph ML), facilitating the representation and processing of graphs. Recently, LLMs have demonstrated unprecedented capabilities in language tasks and are widely adopted in a variety of...
Double-Directional Wireless Channel Modeling Using Statistics-Aided Machine Learning
arXiv:2606.05993v1 Announce Type: new Abstract: The double-directional (DD) wireless channel model is important for realistic system design since it provides complete propagation information. While stochastic and deterministic channel models are widely adopted, and existing machine learning (ML) solutions mostly aim to align future channel realizations, these solutions are often limited to short time spans that may not be statistically significant.
A Grammar of Machine Learning Workflows: Rejecting Data Leakage at Call Time
arXiv:2603.10742v4 Announce Type: replace Abstract: Data leakage has been identified in 648 published papers across 30 scientific fields. The knowledge to prevent it has existed for over a decade; the problem persists because the tools do not enforce what the textbooks teach. This paper presents a grammar (eight typed primitives connected by a directed acyclic graph with four hard constraints) that makes the most damaging leakage types structurally unrepresentable within the grammar's scope.
Towards Serverless Semi-Decentralized Federated Learning with Heterogeneous Optimizers
Announce Type: new Abstract: We investigate cluster formation, involving the number and composition of clusters, in decentralized federated learning (FL) with heterogeneous machine learning (ML) optimizers. While clustering in centralized FL has enabled scalability and resource savings, its value and development in fully decentralized environments have yet to be explored. Optimizing cluster formation in such environments is challenging, especially due to the complex coupling between network...
Conveyance: A Versatile Framework for Learning in Structured Class Spaces
arXiv:2605.28420v2 Announce Type: replace Abstract: While machine learning (ML) architectures have evolved rapidly to account for complex data, loss functions like cross-entropy remain mostly structure-agnostic in many real-world applications. However, the "class-symmetric" nature of these standard losses fundamentally limits the ability of ML models to exploit structural relationships between classes, particularly when facing structured noise. We propose Conveyance, a new classification...
Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
Announce Type: replace Abstract: The rapid growth of molecular foundation models and large language models (LLMs) has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models. We test this assumption across 26 ADME, toxicity and bioactivity endpoints, covering 165,541 endpoint level compound label records. The benchmark contains 78 endpoint and split entries evaluated under random, Murcko scaffold and...
SECUREVENT: Hybrid AI/ML Security Monitoring for Distributed Event-Based Systems
Announce Type: new Abstract: Distributed event-based systems have become a common substrate for Internet-scale publish/subscribe services, IoT telemetry, cloud-native microservices, and security operations pipelines. Their loose coupling and asynchronous delivery improve scalability, but they also expand the attack surface: publishers, brokers, subscribers, topics, schemas, and temporal ordering can each be abused without a single component observing the whole behavior. This paper proposes...
Lignin to adipic acid in a high-yield chemical and biological redox process
Abstract Viable manufacturing pathways to produce bio-based chemicals from renewable feedstocks, such as lignin derived from plant biomass, are needed to decarbonize the chemicals manufacturing sector. Converting the recalcitrant lignin polymer to valuable bioproducts remains a longstanding challenge in biorefining, with the highest reported single-product yield from lignin currently around 20 wt% (refs. Most existing lignin depolymerization strategies target aryl–ether bond cleavage, which...