Wenhao Huang

Yuancheng Sun, Yimeng Chen, Weizhi Ma et al.

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic relations between molecular properties which can be utilized to improve the performances of corresponding prediction tasks. In this paper, we propose a new approach, namely Physics properties Enhanced Molecular Property prediction (PEMP), to utilize relations between molecular properties revealed by previous physics theory and physical chemistry studies. Specifically, we enhance the training of the chemical and physiological property predictors with related physics property prediction tasks. We design two different methods for PEMP, respectively based on multi-task learning and transfer learning. Both methods include a model-agnostic molecule representation module and a property prediction module. In our implementation, we adopt both the state-of-the-art molecule embedding models under the supervised learning paradigm and the pretraining paradigm as the molecule representation module of PEMP, respectively. Experimental results on public benchmark MoleculeNet show that the proposed methods have the ability to outperform corresponding state-of-the-art models.

Sheng Yin, Xianghe Pang, Yuanzhuo Ding et al.

With the integration of large language models (LLMs), embodied agents have strong capabilities to understand and plan complicated natural language instructions. However, a foreseeable issue is that those embodied agents can also flawlessly execute some hazardous tasks, potentially causing damages in the real world. Existing benchmarks predominantly overlook critical safety risks, focusing solely on planning performance, while a few evaluate LLMs' safety awareness only on non-interactive image-text data. To address this gap, we present SafeAgentBench -- the first comprehensive benchmark for safety-aware task planning of embodied LLM agents in interactive simulation environments, covering both explicit and implicit hazards. SafeAgentBench includes: (1) an executable, diverse, and high-quality dataset of 750 tasks, rigorously curated to cover 10 potential hazards and 3 task types; (2) SafeAgentEnv, a universal embodied environment with a low-level controller, supporting multi-agent execution with 17 high-level actions for 9 state-of-the-art baselines; and (3) reliable evaluation methods from both execution and semantic perspectives. Experimental results show that, although agents based on different design frameworks exhibit substantial differences in task success rates, their overall safety awareness remains weak. The most safety-conscious baseline achieves only a 10% rejection rate for detailed hazardous tasks. Moreover, simply replacing the LLM driving the agent does not lead to notable improvements in safety awareness. Dataset and codes are available in https://github.com/shengyin1224/SafeAgentBench and https://huggingface.co/datasets/safeagentbench/SafeAgentBench.

Zixing Lei, Sheng Yin, Yichen Xiong et al.

Embodied decision-making enables agents to translate high-level goals into executable actions through continuous interactions within the physical world, forming a cornerstone of general-purpose embodied intelligence. Large language models (LLMs), with their general decision-making capabilities, offer a promising path to realize this potential; however, LLMs trained solely on language lack exposure to physical environments, limiting their true embodied understanding. To bridge this gap, we propose the concept of a training ground: a comprehensive infrastructure that provides task and scene simulation, embodied interaction, and feedback signals, offering a one-stop solution for LLM acquire genuine embodied decision-making skills. In this work, we present EmboMatrix, the first training ground of its kind, providing massive and diverse tasks with efficient simulation and precise rewards. EmboMatrix incorporates a series of novel techniques: a multi-agent data engine for large-scale task and scene generation, a distributed heterogeneous-hardware system for scalable simulation, and a multi-level reward architecture for precise supervision. Leveraging EmboMatrix, we cultivate EmboBrain, an LLM whose embodied decision-making abilities emerge from extensive embodied interactions. Experiments show that EmboBrain-7B surpasses the 671B DeepSeek-R1 baseline by 9.5\% on two challenging embodied decision-making benchmarks, demonstrating the power of interactive, environment-grounded learning for building truly intelligent embodied agents.