LeCheng Zhang

Jun Xia, Lecheng Zhang, Xiao Zhu et al.

Molecular property prediction (MPP) is a crucial task in the drug discovery pipeline, which has recently gained considerable attention thanks to advances in deep neural networks. However, recent research has revealed that deep models struggle to beat traditional non-deep ones on MPP. In this study, we benchmark 12 representative models (3 non-deep models and 9 deep models) on 14 molecule datasets. Through the most comprehensive study to date, we make the following key observations: \textbf{(\romannumeral 1)} Deep models are generally unable to outperform non-deep ones; \textbf{(\romannumeral 2)} The failure of deep models on MPP cannot be solely attributed to the small size of molecular datasets. What matters is the irregular molecule data pattern; \textbf{(\romannumeral 3)} In particular, tree models using molecular fingerprints as inputs tend to perform better than other competitors. Furthermore, we conduct extensive empirical investigations into the unique patterns of molecule data and inductive biases of various models underlying these phenomena.

Sizhe Liu, Jun Xia, Lecheng Zhang et al.

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant challenges to benchmarking, and existing MRL frameworks face limitations in flexibility and scope. To address these challenges, avoid repetitive coding efforts, and ensure fair comparison of models, we introduce FlexMol, a comprehensive toolkit designed to facilitate the construction and evaluation of diverse model architectures across various datasets and performance metrics. FlexMol offers a robust suite of preset model components, including 16 drug encoders, 13 protein sequence encoders, 9 protein structure encoders, and 7 interaction layers. With its easy-to-use API and flexibility, FlexMol supports the dynamic construction of over 70, 000 distinct combinations of model architectures. Additionally, we provide detailed benchmark results and code examples to demonstrate FlexMol's effectiveness in simplifying and standardizing MRL model development and comparison.

LeCheng Zhang, Yuanshi Wang, Haotian Shen et al.

The Da Vinci Code, a game of logical deduction and imperfect information, presents unique challenges for artificial intelligence, demanding nuanced reasoning beyond simple pattern recognition. This paper investigates the efficacy of various AI paradigms in mastering this game. We develop and evaluate three distinct agent architectures: a Transformer-based baseline model with limited historical context, several Large Language Model (LLM) agents (including Gemini, DeepSeek, and GPT variants) guided by structured prompts, and an agent based on Proximal Policy Optimization (PPO) employing a Transformer encoder for comprehensive game history processing. Performance is benchmarked against the baseline, with the PPO-based agent demonstrating superior win rates ($58.5\% \pm 1.0\%$), significantly outperforming the LLM counterparts. Our analysis highlights the strengths of deep reinforcement learning in policy refinement for complex deductive tasks, particularly in learning implicit strategies from self-play. We also examine the capabilities and inherent limitations of current LLMs in maintaining strict logical consistency and strategic depth over extended gameplay, despite sophisticated prompting. This study contributes to the broader understanding of AI in recreational games involving hidden information and multi-step logical reasoning, offering insights into effective agent design and the comparative advantages of different AI approaches.