Yu Liu

Tianze Zheng, Ailun Wang, Xu Han et al.

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address this issue using a modern data-driven approach, developing ByteFF, an Amber-compatible force field for drug-like molecules. To create ByteFF, we generated an expansive and highly diverse molecular dataset at the B3LYP-D3(BJ)/DZVP level of theory. This dataset includes 2.4 million optimized molecular fragment geometries with analytical Hessian matrices, along with 3.2 million torsion profiles. We then trained an edge-augmented, symmetry-preserving molecular graph neural network (GNN) on this dataset, employing a carefully optimized training strategy. Our model predicts all bonded and non-bonded MM force field parameters for drug-like molecules simultaneously across a broad chemical space. ByteFF demonstrates state-of-the-art performance on various benchmark datasets, excelling in predicting relaxed geometries, torsional energy profiles, and conformational energies and forces. Its exceptional accuracy and expansive chemical space coverage make ByteFF a valuable tool for multiple stages of computational drug discovery.

Yu Liu, Wenwen Li, Yifan Dou et al.

Understanding decision-making in multi-AI-agent frameworks is crucial for analyzing strategic interactions in network-effect-driven contexts. This study investigates how AI agents navigate network-effect games, where individual payoffs depend on peer participatio--a context underexplored in multi-agent systems despite its real-world prevalence. We introduce a novel workflow design using large language model (LLM)-based agents in repeated decision-making scenarios, systematically manipulating price trajectories (fixed, ascending, descending, random) and network-effect strength. Our key findings include: First, without historical data, agents fail to infer equilibrium. Second, ordered historical sequences (e.g., escalating prices) enable partial convergence under weak network effects but strong effects trigger persistent "AI optimism"--agents overestimate participation despite contradictory evidence. Third, randomized history disrupts convergence entirely, demonstrating that temporal coherence in data shapes LLMs' reasoning, unlike humans. These results highlight a paradigm shift: in AI-mediated systems, equilibrium outcomes depend not just on incentives, but on how history is curated, which is impossible for human.

Yu Liu, Boxiang He, Fanggang Wang

This paper proposes a novel and flexible security-aware semantic-driven integrated sensing and communication (ISAC) framework, namely security semantic ISAC (SS-ISAC). Inspired by the positive impact of the adversarial attack, a pair of pluggable encryption and decryption modules is designed in the proposed SS-ISAC framework. The encryption module is installed after the semantic transmitter, adopting a trainable adversarial residual network (ARN) to create the adversarial attack. Correspondingly, the decryption module before the semantic receiver utilizes another trainable ARN to mitigate the adversarial attack and noise. These two modules can be flexibly assembled considering the system security demands, without drastically modifying the hardware infrastructure. To ensure the sensing and communication (SAC) performance while preventing the eavesdropping threat, the above ARNs are jointly optimized by minimizing a carefully designed loss function that relates to the adversarial attack power, SAC performance, as well as the privacy leakage risk. Simulation results validate the effectiveness of the proposed SS-ISAC framework in terms of both SAC and eavesdropping prevention performance.

Haifeng Li, Wang Guo, Haiyang Wu et al.

The mainstream paradigm of remote sensing image interpretation has long been dominated by vision-centered models, which rely on visual features for semantic understanding. However, these models face inherent limitations in handling multi-modal reasoning, semantic abstraction, and interactive decision-making. While recent advances have introduced Large Language Models (LLMs) into remote sensing workflows, existing studies primarily focus on downstream applications, lacking a unified theoretical framework that explains the cognitive role of language. This review advocates a paradigm shift from vision-centered to language-centered remote sensing interpretation. Drawing inspiration from the Global Workspace Theory (GWT) of human cognition, We propose a language-centered framework for remote sensing interpretation that treats LLMs as the cognitive central hub integrating perceptual, task, knowledge and action spaces to enable unified understanding, reasoning, and decision-making. We first explore the potential of LLMs as the central cognitive component in remote sensing interpretation, and then summarize core technical challenges, including unified multimodal representation, knowledge association, and reasoning and decision-making. Furthermore, we construct a global workspace-driven interpretation mechanism and review how language-centered solutions address each challenge. Finally, we outline future research directions from four perspectives: adaptive alignment of multimodal data, task understanding under dynamic knowledge constraints, trustworthy reasoning, and autonomous interaction. This work aims to provide a conceptual foundation for the next generation of remote sensing interpretation systems and establish a roadmap toward cognition-driven intelligent geospatial analysis.