Wentao Li

Hou Hei Lam, Jiangjie Qiu, Xiuyuan Hu et al.

Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion efficiencies (PCEs). Existing design strategies typically focus on either the donor or the acceptor alone, rather than using a unified approach capable of modeling both components. In this work, we introduce a dual machine learning framework for OPV discovery that combines predictive modeling with generative molecular design. We present the Organic Photovoltaic Donor Acceptor Dataset (OPV2D), the largest curated dataset of its kind, containing 2000 experimentally characterized donor acceptor pairs. Using this dataset, we develop the Organic Photovoltaic Classifier (OPVC) to predict whether a material exhibits OPV behavior, and a hierarchical graph neural network that incorporates multi task learning and donor acceptor interaction modeling. This framework includes the Molecular Orbital Energy Estimator (MOE2) for predicting HOMO and LUMO energy levels, and the Photovoltaic Performance Predictor (P3) for estimating PCE. In addition, we introduce the Material Generative Pretrained Transformer (MatGPT) to produce synthetically accessible organic semiconductors, guided by a reinforcement learning strategy with three objective policy optimization. By linking molecular representation learning with performance prediction, our framework advances data driven discovery of high performance OPV materials.

Gongwei Chen, Xurui Zhou, Rui Shao et al.

The research focus of GUI agents is shifting from text-dependent to pure-vision-based approaches, which, though promising, prioritize comprehensive pre-training data collection while neglecting contextual modeling challenges. We probe the characteristics of element and history contextual modeling in GUI agent and summarize: 1) the high-density and loose-relation of element context highlight the existence of many unrelated elements and their negative influence; 2) the high redundancy of history context reveals the inefficient history modeling in current GUI agents. In this work, we propose a context-aware simplification framework for building an efficient and effective GUI Agent, termed SimpAgent. To mitigate potential interference from numerous unrelated elements, we introduce a masking-based element pruning method that circumvents the intractable relation modeling through an efficient masking mechanism. To reduce the redundancy in historical information, we devise a consistency-guided history compression module, which enhances implicit LLM-based compression through innovative explicit guidance, achieving an optimal balance between performance and efficiency. With the above components, SimpAgent reduces 27% FLOPs and achieves superior GUI navigation performances. Comprehensive navigation experiments across diverse web and mobile environments demonstrate the effectiveness and potential of our agent.