Protein-ligand binding prediction is central to virtual screening and affinity ranking, two fundamental tasks in drug discovery. While recent retrieval-based methods embed ligands and protein pockets into Euclidean space for similarity-based search, the geometry of Euclidean embeddings often fails to capture the hierarchical structure and fine-grained affinity variations intrinsic to molecular interactions. In this work, we propose HypSeek, a hyperbolic representation learning framework that embeds ligands, protein pockets, and sequences into Lorentz-model hyperbolic space. By leveraging the exponential geometry and negative curvature of hyperbolic space, HypSeek enables expressive, affinity-sensitive embeddings that can effectively model both global activity and subtle functional differences–particularly in challenging cases such as activity cliffs, where structurally similar ligands exhibit large affinity gaps. Our model unifies virtual screening and affinity ranking in a single framework, introducing a protein-guided three-tower architecture to enhance representational structure. HypSeek improves early enrichment in virtual screening on DUD-E from 42.63 to 51.44 (+20.7%) and affinity ranking correlation on JACS from 0.5774 to 0.7239 (+25.4%), demonstrating the benefits of hyperbolic geometry across both tasks and highlighting its potential as a powerful inductive bias for protein-ligand modeling.

Large language models (LLMs) can output sensitive information, which has emerged as a novel safety concern. Previous works focus on structured sensitive information (e.g. personal identifiable information). However, we notice that sensitive information can also be at semantic level, i.e. semantic sensitive information (SemSI). Particularly, *simple natural questions* can let state-of-the-art (SOTA) LLMs output SemSI. %which is hard to be detected compared with structured ones. Compared to previous work of structured sensitive information in LLM's outputs, SemSI are hard to define and are rarely studied. Therefore, we propose a novel and large-scale investigation on the existence of SemSI in SOTA LLMs induced by simple natural questions. First, we construct a comprehensive and labeled dataset of semantic sensitive information, SemSI-Set, by including three typical categories of SemSI. Then, we propose a large-scale benchmark, SemSI-Bench, to systematically evaluate semantic sensitive information in 25 SOTA LLMs. Our finding reveals that SemSI widely exists in SOTA LLMs' outputs by querying with simple natural questions. We open-source our project at https://semsi-project.github.io/.

Smart contract vulnerability detection is an important task in securing the blockchain. However, existing detection methods primarily extract single view features, such as semantic or structural features, which ignores the synergistic supplementation of them to smart contract, remaining room for improvement in feature representation. To this end, this paper proposes the LLM-assisted dual-view awareness framework for smart contract vulnerability detection, which incorporates significantly different semantic features and structural features. To address the limitation of large language model (LLM) in domain-specific expertise, we design semantic awareness module based on Retrieval-Augmented Generation (RAG), construct vulnerability knowledge base, and perform semantic reasoning on smart contracts. To capture crucial structural information, we propose structural awareness module based on Graph Neural Network (GNN), construct contract graphs, and perform structural analysis on smart contracts. We evaluated four types of vulnerabilities, and the experimental results show that our approach significantly outperforms state-of-the-art approaches, achieving 4.80% improvement in accuracy for timestamp dependence detection.

Modern text-to-image generation systems have enabled the creation of remarkably realistic and high-quality visuals, yet they often falter when handling the inherent ambiguities in user prompts. In this work, we present Twin-Co, a framework that leverages synchronized, co-adaptive dialogue to progressively refine image generation. Instead of a static generation process, Twin-Co employs a dynamic, iterative workflow where an intelligent dialogue agent continuously interacts with the user. Initially, a base image is generated from the user's prompt. Then, through a series of synchronized dialogue exchanges, the system adapts and optimizes the image according to evolving user feedback. The co-adaptive process allows the system to progressively narrow down ambiguities and better align with user intent. Experiments demonstrate that Twin-Co not only enhances user experience by reducing trial-and-error iterations but also improves the quality of the generated images, streamlining creative process across various applications.

Flexible docking, which predicts the binding conformations of both proteins and small molecules by modeling their structural flexibility, plays a vital role in structure-based drug design. Although recent generative approaches, particularly diffusion-based models, have shown promising results, they require iterative sampling to generate candidate structures and depend on separate scoring functions for pose selection. This leads to an inefficient pipeline that is difficult to scale in real-world drug discovery workflows. To overcome these challenges, we introduce FIGRDock, a fast and accurate flexible docking framework that understands complicated interactions between molecules and proteins with a regression-based approach. FIGRDock leverages initial docking poses from conventional tools to distill interaction-aware distance patterns, which serve as explicit structural conditions to directly guide the prediction of the final protein-ligand complex via a regression model. This one-shot inference paradigm enables rapid and precise pose prediction without reliance on multi-step sampling or external scoring stages. Experimental results show that FIGRDock achieves up to 100× faster inference than diffusion-based docking methods, while consistently surpassing them in accuracy across standard benchmarks. These results suggest that FIGRDock has the potential to offer a scalable and efficient solution for flexible docking, advancing the pace of structure-based drug discovery.

Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods—whether physics-based or deep learning-based—are developed around *holo* protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on *apo* or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the *holo* pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of *apo* structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1\%) from 11.75 to 37.19. Notably, it also maintains strong performance on *holo* structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes. Our implementation is publicly available at [https://github.com/Wiley-Z/AANet](https://github.com/Wiley-Z/AANet).

Recovering call graphs of binary programs plays an instrumental role in facilitating inter-procedural analysis tasks and subsequent applications. A salient challenge inherent in this process is the identification of indirect call targets, i.e., indirect callees. Existing solutions all have high false positives and negatives, making call graphs inaccurate. In this paper, we introduce CALLEE, an approach combining transfer learning and contrastive learning. The key insight is that, deep neural networks (DNNs) can automatically identify patterns concerning indirect calls. Inspired by question-answering applications, we employ contrastive learning to answer the callsite-callee question. To overcome the data-intensive nature of DNNs, we use transfer learning to pre-train on easy-to-collect direct calls and then fine-tune with indirect calls. Upon evaluating CALLEE across various target sets, our findings underscored its efficacy, associating callsites with callees surpasses state-of-the-art solutions, achieving over seven to eight times higher performance in both MRR and Recall@5. Further, when implementing CALLEE within two distinct applications-binary code similarity detection and hybrid fuzzing-we observed a marked enhancement in their operational performance.

Binary code representation learning has shown significant performance in binary analysis tasks. But existing solutions often have poor transferability, particularly in few-shot and zero-shot scenarios where few or no training samples are available for the tasks. To address this problem, we present CLAP (Contrastive Language-Assembly Pre-training), which employs natural language supervision to learn better representations of binary code (i.e., assembly code) and get better transferability. At the core, our approach boosts superior transfer learning capabilities by effectively aligning binary code with their semantics explanations (in natural language), resulting a model able to generate better embeddings for binary code. To enable this alignment training, we then propose an efficient dataset engine that could automatically generate a large and diverse dataset comprising of binary code and corresponding natural language explanations. We have generated 195 million pairs of binary code and explanations and trained a prototype of CLAP. The evaluations of CLAP across various downstream tasks in binary analysis all demonstrate exceptional performance. Notably, without any task-specific training, CLAP is often competitive with a fully supervised baseline, showing excellent transferability.

Recovering binary programs’ call graphs is crucial for inter-procedural analysis tasks and applications based on them. One of the core challenges is recognizing targets of indirect calls (i.e., indirect callees). Existing solutions all have high false positives and negatives, making call graphs inaccurate. In this paper, we propose a new solution Callee combining transfer learning and contrastive learning. The key insight is that, deep neural networks (DNNs) can automatically identify patterns concerning indirect calls. Inspired by the advances in question-answering applications, we utilize contrastive learning to answer the callsite-callee question. However, one of the toughest challenges is that DNNs need large datasets to achieve high performance, while collecting large-scale indirect-call ground truths can be computational-expensive. Therefore, we leverage transfer learning to pre-train DNNs with easy-to-collect direct calls and further fine-tune DNNs for indirect-calls. We evaluate Callee on several groups of targets, and results show that our solution could match callsites to callees with an F1-Measure of 94.6%, much better than state-of-the-art solutions. Further, we apply Callee to two applications – binary code similarity detection and hybrid fuzzing, and found it could greatly improve their performance.

Binary code similarity detection (BCSD) has important applications in various fields such as vulnerabilities detection, software component analysis, and reverse engineering. Recent studies have shown that deep neural networks (DNNs) can comprehend instructions or control-flow graphs (CFG) of binary code and support BCSD. In this study, we propose a novel Transformer-based approach, namely jTrans, to learn representations of binary code. It is the first solution that embeds control flow information of binary code into Transformer-based language models, by using a novel jump-aware representation of the analyzed binaries and a newly-designed pre-training task. Additionally, we release to the community a newly-created large dataset of binaries, BinaryCorp, which is the most diverse to date. Evaluation results show that jTrans outperforms state-of-the-art (SOTA) approaches on this more challenging dataset by 30.5% (i.e., from 32.0% to 62.5%). In a real-world task of known vulnerability searching, jTrans achieves a recall that is 2X higher than existing SOTA baselines.

This paper presents the initial evaluation of a novel network device being located in edge nodes. It provides relaxed QoS guarantees to certain flows on a congested link by focussing packet discard on selected flows. In contrast to classical IntServ solutions, our approach requires minimal signalling and therefore provides both efficiency and scalability. In this paper, we first describe the ideas of our QoS device and then provide first results of our ongoing simulative performance evaluation and optimization.