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arXiv:2508.19356v1 Announce Type: new Abstract: Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This primer, Graph Data Modeling: Molecules, Proteins, & Chemical Processes, introduces graphs as mathematical objects in chemistry and shows how learning algorithms (particularly graph neural networks) can operate on them. We outline the foundations of graph design, key prediction tasks, representative examples across chemical sciences, and the role of machine learning in graph-based modeling. Together, these concepts prepare readers to apply graph methods to the next generation of chemical discovery.

arXiv:2508.19361v1 Announce Type: new Abstract: Atrial fibrillation (AF) is the most common arrhythmia, increasing the risk of stroke, heart failure, and other cardiovascular complications. While AF detection algorithms perform well in identifying persistent AF, early-stage progression, such as paroxysmal AF (PAF), often goes undetected due to its sudden onset and short duration. However, undetected PAF can progress into sustained AF, increasing the risk of mortality and severe complications. Early prediction of AF offers an opportunity to reduce disease progression through preventive therapies, such as catecholamine-sparing agents or beta-blockers. In this study, we propose a lightweight deep learning model using only RR Intervals (RRIs), combining a Temporal Convolutional Network (TCN) for positional encoding with Mamba, a selective state space model, to enable early prediction of AF through efficient parallel sequence modeling. In subject-wise testing results, our model achieved a sensitivity of 0.908, specificity of 0.933, F1-score of 0.930, AUROC of 0.972, and AUPRC of 0.932. Additionally, our method demonstrates high computational efficiency, with only 73.5 thousand parameters and 38.3 MFLOPs, outperforming traditional Convolutional Neural Network-Recurrent Neural Network (CNN-RNN) approaches in both accuracy and model compactness. Notably, the model can predict AF up to two hours in advance using just 30 minutes of input data, providing enough lead time for preventive interventions.

arXiv:2508.19352v1 Announce Type: new Abstract: Deep neural networks (DNNs) have been shown to memorize their training data, yet similar analyses for graph neural networks (GNNs) remain largely under-explored. We introduce NCMemo (Node Classification Memorization), the first framework to quantify label memorization in semi-supervised node classification. We first establish an inverse relationship between memorization and graph homophily, i.e., the property that connected nodes share similar labels/features. We find that lower homophily significantly increases memorization, indicating that GNNs rely on memorization to learn less homophilic graphs. Secondly, we analyze GNN training dynamics. We find that the increased memorization in low homophily graphs is tightly coupled to the GNNs' implicit bias on using graph structure during learning. In low homophily regimes, this structure is less informative, hence inducing memorization of the node labels to minimize training loss. Finally, we show that nodes with higher label inconsistency in their feature-space neighborhood are significantly more prone to memorization. Building on our insights into the link between graph homophily and memorization, we investigate graph rewiring as a means to mitigate memorization. Our results demonstrate that this approach effectively reduces memorization without compromising model performance. Moreover, we show that it lowers the privacy risk for previously memorized data points in practice. Thus, our work not only advances understanding of GNN learning but also supports more privacy-preserving GNN deployment.

arXiv:2508.19353v1 Announce Type: new Abstract: While transfer learning is an advantageous strategy, it overlooks the opportunity to leverage knowledge from numerous available models online. Addressing this multi-source transfer learning problem is a promising path to boost adaptability and cut re-training costs. However, existing approaches are inherently coarse-grained, lacking the necessary precision for granular knowledge extraction and the aggregation efficiency required to fuse knowledge from either a large number of source models or those with high parameter counts. We address these limitations by leveraging Singular Value Decomposition (SVD) to first decompose each source model into its elementary, rank-one components. A subsequent aggregation stage then selects only the most salient components from all sources, thereby overcoming the previous efficiency and precision limitations. To best preserve and leverage the synthesized knowledge base, our method adapts to the target task by fine-tuning only the principal singular values of the merged matrix. In essence, this process only recalibrates the importance of top SVD components. The proposed framework allows for efficient transfer learning, is robust to perturbations both at the input level and in the parameter space (e.g., noisy or pruned sources), and scales well computationally.

arXiv:2508.19344v1 Announce Type: new Abstract: Offline reinforcement learning (RL) often deals with suboptimal data when collecting large expert datasets is unavailable or impractical. This limitation makes it difficult for agents to generalize and achieve high performance, as they must learn primarily from imperfect or inconsistent trajectories. A central challenge is therefore how to best leverage scarce expert demonstrations alongside abundant but lower-quality data. We demonstrate that incorporating even a tiny amount of expert experience can substantially improve RL agent performance. We introduce Re:Frame (Retrieving Experience From Associative Memory), a plug-in module that augments a standard offline RL policy (e.g., Decision Transformer) with a small external Associative Memory Buffer (AMB) populated by expert trajectories drawn from a separate dataset. During training on low-quality data, the policy learns to retrieve expert data from the Associative Memory Buffer (AMB) via content-based associations and integrate them into decision-making; the same AMB is queried at evaluation. This requires no environment interaction and no modifications to the backbone architecture. On D4RL MuJoCo tasks, using as few as 60 expert trajectories (0.1% of a 6000-trajectory dataset), Re:Frame consistently improves over a strong Decision Transformer baseline in three of four settings, with gains up to +10.7 normalized points. These results show that Re:Frame offers a simple and data-efficient way to inject scarce expert knowledge and substantially improve offline RL from low-quality datasets.

arXiv:2508.19318v1 Announce Type: new Abstract: Deep Reinforcement Learning (DRL) has emerged as an efficient approach to resource allocation due to its strong capability in handling complex decision-making tasks. However, only limited research has explored the training of DRL models with real-world data in practical, distributed Internet of Things (IoT) systems. To bridge this gap, this paper proposes a novel framework for training DRL models in real-world distributed IoT environments. In the proposed framework, IoT devices select communication channels using a DRL-based method, while the DRL model is trained with feedback information. Specifically, Acknowledgment (ACK) information is obtained from actual data transmissions over the selected channels. Implementation and performance evaluation, in terms of Frame Success Rate (FSR), are carried out, demonstrating both the feasibility and the effectiveness of the proposed framework.

arXiv:2508.19277v1 Announce Type: new Abstract: Recent advances in Chain-of-Thought (CoT) prompting have substantially enhanced the reasoning capabilities of large language models (LLMs), enabling sophisticated problem-solving through explicit multi-step reasoning traces. However, these enhanced reasoning processes introduce novel attack surfaces, particularly vulnerabilities to computational inefficiency through unnecessarily verbose reasoning chains that consume excessive resources without corresponding performance gains. Prior overthinking attacks typically require restrictive conditions including access to external knowledge sources for data poisoning, reliance on retrievable poisoned content, and structurally obvious templates that limit practical applicability in real-world scenarios. To address these limitations, we propose POT (Prompt-Only OverThinking), a novel black-box attack framework that employs LLM-based iterative optimization to generate covert and semantically natural adversarial prompts, eliminating dependence on external data access and model retrieval. Extensive experiments across diverse model architectures and datasets demonstrate that POT achieves superior performance compared to other methods.

arXiv:2502.14131v5 Announce Type: replace Abstract: We study the problem of estimating Dynamic Discrete Choice (DDC) models, also known as offline Maximum Entropy-Regularized Inverse Reinforcement Learning (offline MaxEnt-IRL) in machine learning. The objective is to recover reward or $Q^*$ functions that govern agent behavior from offline behavior data. In this paper, we propose a globally convergent gradient-based method for solving these problems without the restrictive assumption of linearly parameterized rewards. The novelty of our approach lies in introducing the Empirical Risk Minimization (ERM) based IRL/DDC framework, which circumvents the need for explicit state transition probability estimation in the Bellman equation. Furthermore, our method is compatible with non-parametric estimation techniques such as neural networks. Therefore, the proposed method has the potential to be scaled to high-dimensional, infinite state spaces. A key theoretical insight underlying our approach is that the Bellman residual satisfies the Polyak-Lojasiewicz (PL) condition -- a property that, while weaker than strong convexity, is sufficient to ensure fast global convergence guarantees. Through a series of synthetic experiments, we demonstrate that our approach consistently outperforms benchmark methods and state-of-the-art alternatives.

arXiv:2508.19366v1 Announce Type: new Abstract: Hallucinations in large language models (LLMs) remain a fundamental obstacle to trustworthy AI, particularly in high-stakes multimodal domains such as medicine, law, and finance. Existing evaluation techniques are largely heuristic -- anchored in qualitative benchmarking or ad-hoc empirical mitigation -- providing neither principled quantification nor actionable theoretical guarantees. This gap leaves a critical blind spot in understanding how hallucinations arise, propagate, and interact across modalities. We introduce the first (to our knowledge) rigorous information geometric framework in diffusion dynamics for quantifying hallucinations in multimodal LLMs (MLLMs), advancing the field from qualitative detection to mathematically grounded measurement. Our approach represents MLLM outputs as the spectral embeddings over multimodal graph Laplacians and characterizes the manifold gaps of truth vs inconsistencies as the semantic distortion, enabling the tight Rayleigh--Ritz bounds on the multimodal hallucination energy as a functional of time-dependent temperature profiles. By leveraging eigenmode decompositions in Reproducing Kernel Hilbert Space (RKHS) embeddings, our framework delivers modality-aware, theoretically interpretable metrics that capture the evolution of hallucinations across time and input prompts through temperature annealing. This work establishes a principled foundation for quantifying and bounding hallucinations, transforming them from a qualitative risk to a tractable, analyzable phenomenon.

arXiv:2505.19763v2 Announce Type: replace Abstract: We present a novel theoretical interpretation of AlphaFold1 that reveals the potential of generalized Bayesian updating for probabilistic deep learning. The seminal breakthrough of AlphaFold1 in protein structure prediction by deep learning relied on a learned potential energy function, in contrast to the later end-to-end architectures of AlphaFold2 and AlphaFold3. While this potential was originally justified by referring to physical potentials of mean force (PMFs), we reinterpret AlphaFold1's potential as an instance of {em probability kinematics} -- also known as {em Jeffrey conditioning} -- a principled but under-recognised generalization of conventional Bayesian updating. Probability kinematics accommodates uncertain or {em soft} evidence in the form of updated probabilities over a partition. This perspective reveals AlphaFold1's potential as a form of generalized Bayesian updating, rather than a thermodynamic potential. To confirm our probabilistic framework's scope and precision, we analyze a synthetic 2D model in which an angular random walk prior is updated with evidence on distances via probability kinematics, mirroring AlphaFold1's approach. This theoretical contribution connects AlphaFold1 to a broader class of well-justified Bayesian methods, allowing precise quantification, surpassing merely qualitative heuristics based on PMFs. Our contribution is theoretical: we replace AlphaFold1's heuristic analogy with a principled probabilistic framework, tested in a controlled synthetic setting where correctness can be assessed. More broadly, our results point to the considerable promise of probability kinematics for probabilistic deep learning, by allowing the formulation of complex models from a few simpler components.