User feedback is critical for refining recommendation systems, yet explicit feedback (e.g., likes or dislikes) remains scarce in practice. As a more feasible alternative, inferring user preferences from massive implicit feedback has shown great potential (e.g., a user quickly skipping a recommended video usually indicates disinterest). Unfortunately, implicit feedback is often noisy: a user might skip a video due to accidental clicks or other reasons, rather than disliking it. Such noise can easily misjudge user interests, thereby undermining recommendation performance. To address this issue, we propose a novel Group-aware User Behavior Simulation (G-UBS) paradigm, which leverages contextual guidance from relevant user groups, enabling robust and in-depth interpretation of implicit feedback for individual users. Specifically, G-UBS operates via two key agents. First, the User Group Manager (UGM) effectively clusters users to generate group profiles utilizing a ``summarize-cluster-reflect" workflow based on LLMs. Second, the User Feedback Modeler (UFM) employs an innovative group-aware reinforcement learning approach, where each user is guided by the associated group profiles during the reinforcement learning process, allowing UFM to robustly and deeply examine the reasons behind implicit feedback. To assess our G-UBS paradigm, we have constructed a Video Recommendation benchmark with Implicit Feedback (IF-VR). To the best of our knowledge, this is the first multi-modal benchmark for implicit feedback evaluation in video recommendation, encompassing 15k users, 25k videos, and 933k interaction records with implicit feedback. Extensive experiments on IF-VR demonstrate that G-UBS significantly outperforms mainstream LLMs and MLLMs, with a 4.0% higher proportion of videos achieving a play rate > 30% and 14.9% higher reasoning accuracy on IF-VR.

Federated learning (FL) enables collaborative model training across distributed clients while preserving data privacy by keeping data local. Traditional FL approaches rely on a centralized, star-shaped topology, where a central server aggregates model updates from clients. However, this architecture introduces several limitations, including a single point of failure, limited personalization, and poor robustness to distribution shifts or vulnerability to malfunctioning clients. Moreover, update selection in centralized FL often relies on low-level parameter differences, which can be unreliable when client data is not independent and identically distributed, and offer clients little control. In this work, we propose a decentralized, peer-to-peer (P2P) FL framework. It leverages the flexibility of the P2P topology to enable each client to identify and aggregate a personalized set of trustworthy and beneficial updates.This framework is the Local Inference Guided Aggregation for Heterogeneous Training Environments to Yield Enhancement Through Agreement and Regularization (LIGHTYEAR). Central to our method is an agreement score, computed on a local validation set, which quantifies the semantic alignment of incoming updates in the function space with respect to the clients reference model. Each client uses this score to select a tailored subset of updates and performs aggregation with a regularization term that further stabilizes the training. Our empirical evaluation across five datasets shows that the proposed approach consistently outperforms both, centralized baselines and existing P2P methods in terms of client-level performance, particularly under adversarial and heterogeneous conditions.

Abstract--Noisy self-reported empathy scores challenge supervised learning for empathy regression. While many algorithms have been proposed for learning with noisy labels in textual classification problems, the regression counterpart is relatively under-explored. We propose UPLME, an uncertainty-aware probabilistic language modelling framework to capture label noise in empathy regression tasks. One of the novelties in UPLME is a probabilistic language model that predicts both empathy scores and heteroscedastic uncertainty, and is trained using Bayesian concepts with variational model ensembling. We further introduce two novel loss components: one penalises degenerate Uncertainty Quantification (UQ), and another enforces similarity between the input pairs on which empathy is being predicted. UPLME achieves state-of-the-art performance (Pearson Correlation Coefficient: 0.558 0.580 and 0.629 0.634) in terms of the performance reported in the literature on two public benchmarks with label noise. Through synthetic label noise injection, we demonstrate that UPLME is effective in distinguishing between noisy and clean samples based on the predicted uncertainty. UPLME further outperform (Calibration error: 0.571 0.376) a recent variational model ensembling-based UQ method designed for regression problems.

Despite their success, modern convolutional neural networks (CNNs) exhibit fundamental limitations, including data inefficiency, poor out-of-distribution generalization, and vulnerability to adversarial perturbations. These shortcomings can be traced to a lack of inductive biases that reflect the inherent geometric structure of the visual world. The primate visual system, in contrast, demonstrates superior efficiency and robustness, suggesting that its architectural and computational principles,which evolved to internalize these structures,may offer a blueprint for more capable artificial vision. This paper introduces Visual Cortex Network (VCNet), a novel neural network architecture whose design is informed by the macro-scale organization of the primate visual cortex. VCNet is framed as a geometric framework that emulates key biological mechanisms, including hierarchical processing across distinct cortical areas, dual-stream information segregation for learning disentangled representations, and top-down predictive feedback for representation refinement. We interpret these mechanisms through the lens of geometry and dynamical systems, positing that they guide the learning of structured, low-dimensional neural manifolds. We evaluate VCNet on two specialized benchmarks: the Spots-10 animal pattern dataset, which probes sensitivity to natural textures, and a light field image classification task, which requires processing higher-dimensional visual data. Our results show that VCNet achieves state-of-the-art accuracy of 92.1\% on Spots-10 and 74.4\% on the light field dataset, surpassing contemporary models of comparable size. This work demonstrates that integrating high-level neuroscientific principles, viewed through a geometric lens, can lead to more efficient and robust models, providing a promising direction for addressing long-standing challenges in machine learning.

The rapid advancement of Large Language Models (LLMs) has driven novel applications across diverse domains, with LLM-based agents emerging as a crucial area of exploration. This survey presents a comprehensive analysis of LLM-based agents designed for data science tasks, summarizing insights from recent studies. From the agent perspective, we discuss the key design principles, covering agent roles, execution, knowledge, and reflection methods. From the data science perspective, we identify key processes for LLM-based agents, including data preprocessing, model development, evaluation, visualization, etc. Our work offers two key contributions: (1) a comprehensive review of recent developments in applying LLMbased agents to data science tasks; (2) a dual-perspective framework that connects general agent design principles with the practical workflows in data science.

Identifying novel hypotheses is essential to scientific research, yet this process risks being overwhelmed by the sheer volume and complexity of available information. Existing automated methods often struggle to generate novel and evidence-grounded hypotheses, lack robust iterative refinement and rarely undergo rigorous temporal evaluation for future discovery potential. To address this, we propose BioDisco, a multi-agent framework that draws upon language model-based reasoning and a dual-mode evidence system (biomedical knowledge graphs and automated literature retrieval) for grounded novelty, integrates an internal scoring and feedback loop for iterative refinement, and validates performance through pioneering temporal and human evaluations and a Bradley-Terry paired comparison model to provide statistically-grounded assessment. Our evaluations demonstrate superior novelty and significance over ablated configurations and generalist biomedical agents. Designed for flexibility and modularity, BioDisco allows seamless integration of custom language models or knowledge graphs, and can be run with just a few lines of code.

Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need for quantum chemical accuracy at biologically relevant scales; thus, neither classical force fields nor DFT-based molecular dynamics are applicable. Machine-learned potentials offer an alternative, able to learn potential energy surfaces (PESs) with near-quantum accuracy. However, training these models to generalize across diverse HAT configurations, especially at radical positions in proteins, requires tailored data generation and careful model selection. Here, we systematically generate HAT configurations in peptides to build large datasets using semiempirical methods and DFT. We benchmark three graph neural network architectures (SchNet, Allegro, and MACE) on their ability to learn HAT PESs and indirectly predict reaction barriers from energy predictions. MACE consistently outperforms the others in energy, force, and barrier prediction, achieving a mean absolute error of 1.13 kcal/mol on out-of-distribution DFT barrier predictions. Using molecular dynamics, we show our MACE potential is stable, reactive, and generalizes beyond training data to model HAT barriers in collagen I. This accuracy enables integration of ML potentials into large-scale collagen simulations to compute reaction rates from predicted barriers, advancing mechanistic understanding of HAT and radical migration in peptides. We analyze scaling laws, model transferability, and cost-performance trade-offs, and outline strategies for improvement by combining ML potentials with transition state search algorithms and active learning. Our approach is generalizable to other biomolecular systems, enabling quantum-accurate simulations of chemical reactivity in complex environments.

Machine learning interatomic potentials have become an indispensable tool for materials science, enabling the study of larger systems and longer timescales. State-of-the-art models are generally graph neural networks that employ message passing to iteratively update atomic embeddings that are ultimately used for predicting properties. In this work we extend the message passing formalism with the inclusion of a continuous variable that accounts for fractional atomic existence. This allows us to calculate the gradient of the Gibbs free energy with respect to both the Cartesian coordinates of atoms and their existence. Using this we propose a gradient-based grand canonical optimization method and document its capabilities for a Cu(110) surface oxide.

The rapid diagnosis of infectious diseases, such as monkeypox, is crucial for effective containment and treatment, particularly in resource-constrained environments. This study presents an AI-driven diagnostic tool developed for deployment on the NVIDIA Jetson Orin Nano, leveraging the pre-trained MobileNetV2 architecture for binary classification. The model was trained on the open-source Monkeypox Skin Lesion Dataset, achieving a 93.07% F1-Score, which reflects a well-balanced performance in precision and recall. To optimize the model, the TensorRT framework was used to accelerate inference for FP32 and to perform post-training quantization for FP16 and INT8 formats. TensorRT's mixed-precision capabilities enabled these optimizations, which reduced the model size, increased inference speed, and lowered power consumption by approximately a factor of two, all while maintaining the original accuracy. Power consumption analysis confirmed that the optimized models used significantly less energy during inference, reinforcing their suitability for deployment in resource-constrained environments. The system was deployed with a Wi-Fi Access Point (AP) hotspot and a web-based interface, enabling users to upload and analyze images directly through connected devices such as mobile phones. This setup ensures simple access and seamless connectivity, making the tool practical for real-world applications. These advancements position the diagnostic tool as an efficient, scalable, and energy-conscious solution to address diagnosis challenges in underserved regions, paving the way for broader adoption in low-resource healthcare settings.

The rapid advancement of pre-trained language models (PLMs) has demonstrated promising results for various code-related tasks. However, their effectiveness in detecting real-world vulnerabilities remains a critical challenge. While existing empirical studies evaluate PLMs for vulnerability detection (VD), they suffer from data leakage, limited scope, and superficial analysis, hindering the accuracy and comprehensiveness of evaluations. This paper begins by revisiting the common issues in existing research on PLMs for VD through the evaluation pipeline. It then proceeds with an accurate and extensive evaluation of 18 PLMs on high-quality datasets that feature accurate labeling, diverse vulnerability types, and various projects. Specifically, we compare the performance of PLMs under both fine-tuning and prompt engineering, assess their effectiveness and generalizability across various training and testing settings, and analyze their robustness to a series of perturbations. Our findings reveal that PLMs incorporating pre-training tasks designed to capture the syntactic and semantic patterns of code outperform both general-purpose PLMs and those solely pre-trained or fine-tuned on large code corpora. However, these models face notable challenges in real-world scenarios, such as difficulties in detecting vulnerabilities with complex dependencies, handling perturbations introduced by code normalization and abstraction, and identifying semantic-preserving vulnerable code transformations. Also, the truncation caused by the limited context windows of PLMs can lead to a non-negligible number of labeling errors, which is overlooked by previous work. This study underscores the importance of thorough evaluations of model performance in practical scenarios and outlines future directions to help enhance the effectiveness of PLMs for realistic VD applications.