Min Wu

Ziyu Fan, Zhijian Huang, Yahan Li et al.

Property-constrained molecular generation and editing are crucial in AI-driven drug discovery but remain hindered by two factors: (i) capturing the complex relationships between molecular structures and multiple properties remains challenging, and (ii) the narrow coverage and incomplete annotations of molecular properties weaken the effectiveness of property-based models. To tackle these limitations, we propose HSPAG, a data-efficient framework featuring hierarchical structure-property alignment. By treating SMILES and molecular properties as complementary modalities, the model learns their relationships at atom, substructure, and whole-molecule levels. Moreover, we select representative samples through scaffold clustering and hard samples via an auxiliary variational auto-encoder (VAE), substantially reducing the required pre-training data. In addition, we incorporate a property relevance-aware masking mechanism and diversified perturbation strategies to enhance generation quality under sparse annotations. Experiments demonstrate that HSPAG captures fine-grained structure-property relationships and supports controllable generation under multiple property constraints. Two real-world case studies further validate the editing capabilities of HSPAG.

Tianyu Fu, Anyang Su, Chenxu Zhao et al.

Graphical user interfaces (GUIs) are the primary medium for human-computer interaction, yet automating GUI interactions remains challenging due to the complexity of visual elements, dynamic environments, and the need for multi-step reasoning. Existing methods based on vision-language models (VLMs) often suffer from limited resolution, domain mismatch, and insufficient sequential decisionmaking capability. To address these issues, we propose Mano, a robust GUI agent built upon a multi-modal foundation model pre-trained on extensive web and computer system data. Our approach integrates a novel simulated environment for high-fidelity data generation, a three-stage training pipeline (supervised fine-tuning, offline reinforcement learning, and online reinforcement learning), and a verification module for error recovery. Mano demonstrates state-of-the-art performance on multiple GUI benchmarks, including Mind2Web and OSWorld, achieving significant improvements in success rate and operational accuracy. Our work provides new insights into the effective integration of reinforcement learning with VLMs for practical GUI agent deployment, highlighting the importance of domain-specific data, iterative training, and holistic reward design.