Graph Neural Networks in Modern AI-aided Drug Discovery

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multi-task learning, meta-learning and pre-training. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.

SWE-bench Goes Live!

The issue-resolving task, where a model generates patches to fix real-world bugs, has emerged as a critical benchmark for evaluating the capabilities of large language models (LLMs). While SWE-bench and its variants have become standard in this domain, they suffer from key limitations: they have not been updated since their initial releases, cover a narrow set of repositories, and depend heavily on manual effort for instance construction and environment setup. These factors hinder scalability and introduce risks of overfitting and data contamination. In this work, we present \textbf{SWE-bench-Live}, a \textit{live-updatable} benchmark designed to overcome these challenges. Our initial release consists of 1,319 tasks derived from real GitHub issues created since 2024, spanning 93 repositories. Each task is accompanied by a dedicated Docker image to ensure reproducible execution. Central to our benchmark is \method, an automated curation pipeline that streamlines the entire process from instance creation to environment setup, removing manual bottlenecks and enabling scalability and continuous updates. We evaluate a range of state-of-the-art agent frameworks and LLMs on SWE-bench-Live, revealing a substantial performance gap compared to static benchmarks like SWE-bench, even under controlled evaluation conditions. To better understand this discrepancy, we perform detailed analyses across repository origin, issue recency, and task difficulty. By providing a fresh, diverse, and executable benchmark grounded in live repository activity, SWE-bench-Live facilitates rigorous, contamination-resistant evaluation of LLMs and agents in dynamic, real-world software development settings.

Learning Multi-view Multi-class Anomaly Detection

The latest trend in anomaly detection is to train a unified model instead of training a separate model for each category. However, existing multi-class anomaly detection (MCAD) models perform poorly in multi-view scenarios because they often fail to effectively model the relationships and complementary information among different views. In this paper, we introduce a Multi-View Multi-Class Anomaly Detection model (MVMCAD), which integrates information from multiple views to accurately identify anomalies. Specifically, we propose a semi-frozen encoder, where a pre-encoder prior enhancement mechanism is added before the frozen encoder, enabling stable cross-view feature modeling and efficient adaptation for improved anomaly detection. Furthermore, we propose an Anomaly Amplification Module (AAM) that models global token interactions and suppresses normal regions to enhance anomaly signals, leading to improved detection performance in multi-view settings. Finally, we propose a Cross-Feature Loss that aligns shallow encoder features with deep decoder features and vice versa, enhancing the model's sensitivity to anomalies at different semantic levels under multi-view scenarios. Extensive experiments on the Real-IAD dataset for multi-view multi-class anomaly detection validate the effectiveness of our approach, achieving state-of-the-art performance of 91.0/88.6/82.1 and 99.1/43.9/48.2/95.2 for image-level and the pixel-level, respectively.

Zoomer: Adaptive Image Focus Optimization for Black-box MLLM

Recent advancements in multimodal large language models (MLLMs) have broadened the scope of vision-language tasks, excelling in applications like image captioning and interactive question-answering. However, these models struggle with accurately processing visual data, particularly in tasks requiring precise object recognition and fine visual details. Stringent token limits often result in the omission of critical information, hampering performance. To address these limitations, we introduce \SysName, a novel visual prompting mechanism designed to enhance MLLM performance while preserving essential visual details within token limits. \SysName features three key innovations: a prompt-aware strategy that dynamically highlights relevant image regions, a spatial-preserving orchestration schema that maintains object integrity, and a budget-aware prompting method that balances global context with crucial visual details. Comprehensive evaluations across multiple datasets demonstrate that \SysName consistently outperforms baseline methods, achieving up to a $26.9\%$ improvement in accuracy while significantly reducing token consumption.

Reservoir-enhanced Segment Anything Model for Subsurface Diagnosis

Urban roads and infrastructure, vital to city operations, face growing threats from subsurface anomalies like cracks and cavities. Ground Penetrating Radar (GPR) effectively visualizes underground conditions employing electromagnetic (EM) waves; however, accurate anomaly detection via GPR remains challenging due to limited labeled data, varying subsurface conditions, and indistinct target boundaries. Although visually image-like, GPR data fundamentally represent EM waves, with variations within and between waves critical for identifying anomalies. Addressing these, we propose the Reservoir-enhanced Segment Anything Model (Res-SAM), an innovative framework exploiting both visual discernibility and wave-changing properties of GPR data. Res-SAM initially identifies apparent candidate anomaly regions given minimal prompts, and further refines them by analyzing anomaly-induced changing information within and between EM waves in local GPR data, enabling precise and complete anomaly region extraction and category determination. Real-world experiments demonstrate that Res-SAM achieves high detection accuracy (>85%) and outperforms state-of-the-art. Notably, Res-SAM requires only minimal accessible non-target data, avoids intensive training, and incorporates simple human interaction to enhance reliability. Our research provides a scalable, resource-efficient solution for rapid subsurface anomaly detection across diverse environments, improving urban safety monitoring while reducing manual effort and computational cost.

UFO2: The Desktop AgentOS

Recent Computer-Using Agents (CUAs), powered by multimodal large language models (LLMs), offer a promising direction for automating complex desktop workflows through natural language. However, most existing CUAs remain conceptual prototypes, hindered by shallow OS integration, fragile screenshot-based interaction, and disruptive execution. We present UFO2, a multiagent AgentOS for Windows desktops that elevates CUAs into practical, system-level automation. UFO2 features a centralized HostAgent for task decomposition and coordination, alongside a collection of application-specialized AppAgent equipped with native APIs, domain-specific knowledge, and a unified GUI--API action layer. This architecture enables robust task execution while preserving modularity and extensibility. A hybrid control detection pipeline fuses Windows UI Automation (UIA) with vision-based parsing to support diverse interface styles. Runtime efficiency is further enhanced through speculative multi-action planning, reducing per-step LLM overhead. Finally, a Picture-in-Picture (PiP) interface enables automation within an isolated virtual desktop, allowing agents and users to operate concurrently without interference. We evaluate UFO2 across over 20 real-world Windows applications, demonstrating substantial improvements in robustness and execution accuracy over prior CUAs. Our results show that deep OS integration unlocks a scalable path toward reliable, user-aligned desktop automation.

Large Language Model Compression via the Nested Activation-Aware Decomposition

In this paper, we tackle the critical challenge of compressing large language models (LLMs) to facilitate their practical deployment and broader adoption. We introduce a novel post-training compression paradigm that focuses on low-rank decomposition of LLM weights. Our analysis identifies two main challenges in this task: the variability in LLM activation distributions and handling unseen activations from different datasets and models. To address these challenges, we propose a nested activation-aware framework (NSVD) for LLMs, a training-free approach designed to enhance the accuracy of low-rank decompositions by managing activation outliers through transforming the weight matrix based on activation distribution and the original weight matrix. This method allows for the absorption of outliers into the transformed weight matrix, improving decomposition accuracy. Our comprehensive evaluation across eight datasets and six models from three distinct LLM families demonstrates the superiority of NSVD over current state-of-the-art methods, especially at medium to large compression ratios or in multilingual and multitask settings.

API Agents vs. GUI Agents: Divergence and Convergence

Large language models (LLMs) have evolved beyond simple text generation to power software agents that directly translate natural language commands into tangible actions. While API-based LLM agents initially rose to prominence for their robust automation capabilities and seamless integration with programmatic endpoints, recent progress in multimodal LLM research has enabled GUI-based LLM agents that interact with graphical user interfaces in a human-like manner. Although these two paradigms share the goal of enabling LLM-driven task automation, they diverge significantly in architectural complexity, development workflows, and user interaction models. This paper presents the first comprehensive comparative study of API-based and GUI-based LLM agents, systematically analyzing their divergence and potential convergence. We examine key dimensions and highlight scenarios in which hybrid approaches can harness their complementary strengths. By proposing clear decision criteria and illustrating practical use cases, we aim to guide practitioners and researchers in selecting, combining, or transitioning between these paradigms. Ultimately, we indicate that continuing innovations in LLM-based automation are poised to blur the lines between API- and GUI-driven agents, paving the way for more flexible, adaptive solutions in a wide range of real-world applications.

Boosting the Generalization and Reasoning of Vision Language Models with Curriculum Reinforcement Learning

While state-of-the-art vision-language models (VLMs) have demonstrated remarkable capabilities in complex visual-text tasks, their success heavily relies on massive model scaling, limiting their practical deployment. Small-scale VLMs offer a more practical alternative but face significant challenges when trained with traditional supervised fine-tuning (SFT), particularly in two aspects: out-of-domain (OOD) generalization and reasoning abilities, which significantly lags behind the contemporary Large language models (LLMs). To address these challenges, we propose Curriculum Reinforcement Finetuning (Curr-ReFT), a novel post-training paradigm specifically designed for small-scale VLMs. Inspired by the success of reinforcement learning in LLMs, Curr-ReFT comprises two sequential stages: (1) Curriculum Reinforcement Learning, which ensures steady progression of model capabilities through difficulty-aware reward design, transitioning from basic visual perception to complex reasoning tasks; and (2) Rejected Sampling-based Self-improvement, which maintains the fundamental capabilities of VLMs through selective learning from high-quality multimodal and language examples. Extensive experiments demonstrate that models trained with Curr-ReFT paradigm achieve state-of-the-art performance across various visual tasks in both in-domain and out-of-domain settings. Moreover, our Curr-ReFT enhanced 3B model matches the performance of 32B-parameter models, demonstrating that efficient training paradigms can effectively bridge the gap between small and large models.

OmniRL: In-Context Reinforcement Learning by Large-Scale Meta-Training in Randomized Worlds

We introduce OmniRL, a highly generalizable in-context reinforcement learning (ICRL) model that is meta-trained on hundreds of thousands of diverse tasks. These tasks are procedurally generated by randomizing state transitions and rewards within Markov Decision Processes. To facilitate this extensive meta-training, we propose two key innovations: 1. An efficient data synthesis pipeline for ICRL, which leverages the interaction histories of diverse behavior policies; and 2. A novel modeling framework that integrates both imitation learning and reinforcement learning (RL) within the context, by incorporating prior knowledge. For the first time, we demonstrate that in-context learning (ICL) alone, without any gradient-based fine-tuning, can successfully tackle unseen Gymnasium tasks through imitation learning, online RL, or offline RL. Additionally, we show that achieving generalized ICRL capabilities-unlike task identification-oriented few-shot learning-critically depends on long trajectories generated by variant tasks and diverse behavior policies. By emphasizing the potential of ICL and departing from pre-training focused on acquiring specific skills, we further underscore the significance of meta-training aimed at cultivating the ability of ICL itself.