Tong Wang

Juan-Ni Wu, Tong Wang, Yue Chen et al.

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES (tree-based SMILES) with three code algorithms: TSSA, TSDY and TSID. It describes molecules using SMILES-type strings obtained by performing a breadth-first search on a full binary tree formed from a fragmented molecular graph. Systematic evaluations using JTVAE, BRICS, MMPA, and Scaffold show the feasibility of constructing a multi-code molecular description system, where various descriptions complement each other, enhancing the overall performance. In addition, it can avoid overfitting and achieve higher novelty scores while maintaining reasonable similarity on labeled low-resource datasets, regardless of whether the model is original, data-augmented, or pre-trained then fine-tuned. Furthermore, it significantly outperforms classical SMILES, DeepSMILES, SELFIES and baseline models in goal-directed tasks. And it surpasses state-of-the-art fragment, graph and SMILES based approaches on ChEMBL, Zinc, and QM9.

Qiyue Yin, Pei Xu, Qiaozhe Li et al.

Recent breakthroughs in Large Language Models (LLMs) have led to a qualitative leap in artificial intelligence' s performance on reasoning tasks, particularly demonstrating remarkable capabilities in mathematical, symbolic, and commonsense reasoning. However, as a critical component of advanced human cognition, strategic reasoning, i.e., the ability to assess multi-agent behaviors in dynamic environments, formulate action plans, and adapt strategies, has yet to be systematically evaluated or modeled. To address this gap, this paper introduces WGSR-Bench, the first strategy reasoning benchmark for LLMs using wargame as its evaluation environment. Wargame, a quintessential high-complexity strategic scenario, integrates environmental uncertainty, adversarial dynamics, and non-unique strategic choices, making it an effective testbed for assessing LLMs' capabilities in multi-agent decision-making, intent inference, and counterfactual reasoning. WGSR-Bench designs test samples around three core tasks, i.e., Environmental situation awareness, Opponent risk modeling and Policy generation, which serve as the core S-POE architecture, to systematically assess main abilities of strategic reasoning. Finally, an LLM-based wargame agent is designed to integrate these parts for a comprehensive strategy reasoning assessment. With WGSR-Bench, we hope to assess the strengths and limitations of state-of-the-art LLMs in game-theoretic strategic reasoning and to advance research in large model-driven strategic intelligence.