Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid architectures remain GNN-dominated, causing the resulting representations to remain heavily shaped by local message passing. Moreover, most existing methods operate at only a single structural granularity, limiting their ability to capture molecular patterns that span multiple molecular scales. We introduce BiScale-GTR, a unified framework for self-supervised molecular […]

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Partial differential equations (PDEs) govern physical phenomena across the full range of scientific scales, yet their computational solution remains one of the defining challenges of modern science. This critical review examines two mature but epistemologically distinct paradigms for PDE solution, classical numerical methods and machine learning approaches, through a unified evaluative framework organized around six fundamental computational challenges. Classical methods are assessed for their structure-preserving properties, rigorous convergence theory, and scalable solver design; their persistent limitations in high-dimensional […]

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arXiv:2602.21928v1 Announce Type: cross Abstract: Root cause analysis (RCA) in networked industrial systems, such as supply chains and power networks, is notoriously difficult due to unknown and dynamically evolving interdependencies among geographically distributed clients. These clients represent heterogeneous physical processes and industrial assets equipped with sensors that generate large volumes of nonlinear, high-dimensional, and heterogeneous IoT data. Classical RCA methods require partial or full knowledge of the system’s dependency graph, which is rarely available in these complex networks. […]

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In this tutorial, we build a universal long-term memory layer for AI agents using Mem0, OpenAI models, and ChromaDB. We design a system that can extract structured memories from natural conversations, store them semantically, retrieve them intelligently, and integrate them directly into personalized agent responses. We move beyond simple chat history and implement persistent, user-scoped memory with full CRUD control, semantic search, multi-user isolation, and custom configuration. Finally, we construct a production-ready memory-augmented agent architecture that demonstrates how […]

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Reinforcement Learning (RL) has enabled Large Language Models (LLMs) to acquire increasingly complex reasoning and agentic behaviors. In this work, we propose two simple techniques to improve policy gradient algorithms for LLMs. First, we replace the fixed anchor policy during RL with an Exponential Moving Average (EMA), similar to a target network in deep Q-learning. Second, we introduce Top-k KL estimator, which allows for flexible interpolation between exact KL and sampled KL. We derive the stability conditions for […]

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arXiv:2601.15296v1 Announce Type: new Abstract: Large language models achieve strong reasoning performance, yet existing decoding strategies either explore blindly (random sampling) or redundantly (independent multi-sampling). We propose Entropy-Tree, a tree-based decoding method that exploits entropy as a signal for branching decisions–expanding the search tree only at positions where the model exhibits genuine uncertainty. Entropy-Tree shows superior accuracy and calibration in reasoning tasks: it achieves better pass@k than Multi-chain across multiple models and datasets, and its predictive entropy demonstrates […]

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