Botao Xia

Derek Xu, Tong Xie, Botao Xia et al.

Large language models (LLMs) have made significant strides at code generation through improved model design, training, and chain-of-thought. However, prompt-level optimizations remain an important yet under-explored aspect of LLMs for coding. This work focuses on the few-shot examples present in most code generation prompts, offering a systematic study on whether few-shot examples improve LLM's coding capabilities, which few-shot examples have the largest impact, and how to select impactful examples. Our work offers 2 approaches for selecting few-shot examples, a model-free method, CODEEXEMPLAR-FREE, and a model-based method, CODEEXEMPLAR-BASED. The 2 methods offer a trade-off between improved performance and reliance on training data and interpretability. Both methods significantly improve CodeLlama's coding ability across the popular HumanEval+ coding benchmark. In summary, our work provides valuable insights into how to pick few-shot examples in code generation prompts to improve LLM code generation capabilities.

Zimin Zhang, Qianli Wu, Botao Xia et al.

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like Graph Neural Networks (GNNs), due to their need for predefined concepts and manual labeling. This paper introduces the Automated Molecular Concept (AutoMolCo) framework, which leverages Large Language Models (LLMs) to automatically generate and label predictive molecular concepts. Through iterative concept refinement, AutoMolCo enables simple linear models to outperform GNNs and LLM in-context learning on several benchmarks. The framework operates without human knowledge input, overcoming limitations of existing CMs while maintaining explainability and allowing easy intervention. Experiments on MoleculeNet and High-Throughput Experimentation (HTE) datasets demonstrate that AutoMolCo-induced explainable CMs are beneficial for molecular science research.