Yong Du

Yishan Du, Conrad Borchers, Mutlu Cukurova

As teachers increasingly turn to GenAI in their educational practice, we need robust methods to benchmark large language models (LLMs) for pedagogical purposes. This article presents an embedding-based benchmarking framework to detect bias in LLMs in the context of formative feedback. Using 600 authentic student essays from the AES 2.0 corpus, we constructed controlled counterfactuals along two dimensions: (i) implicit cues via lexicon-based swaps of gendered terms within essays, and (ii) explicit cues via gendered author background in the prompt. We investigated six representative LLMs (i.e. GPT-5 mini, GPT-4o mini, DeepSeek-R1, DeepSeek-R1-Qwen, Gemini 2.5 Pro, Llama-3-8B). We first quantified the response divergence with cosine and Euclidean distances over sentence embeddings, then assessed significance via permutation tests, and finally, visualised structure using dimensionality reduction. In all models, implicit manipulations reliably induced larger semantic shifts for male-female counterfactuals than for female-male. Only the GPT and Llama models showed sensitivity to explicit gender cues. These findings show that even state-of-the-art LLMs exhibit asymmetric semantic responses to gender substitutions, suggesting persistent gender biases in feedback they provide learners. Qualitative analyses further revealed consistent linguistic differences (e.g., more autonomy-supportive feedback under male cues vs. more controlling feedback under female cues). We discuss implications for fairness auditing of pedagogical GenAI, propose reporting standards for counterfactual evaluation in learning analytics, and outline practical guidance for prompt design and deployment to safeguard equitable feedback.

Jingru Gan, Peichen Zhong, Yuanqi Du et al.

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials databases, we show that pre-trained LLMs can inherently generate novel and stable crystal structures without additional fine-tuning. Our framework employs LLMs as intelligent proposal agents within an evolutionary pipeline that guides them to perform implicit crossover and mutation operations while maintaining chemical validity. We demonstrate that MatLLMSearch achieves a 78.38% metastable rate validated by machine learning interatomic potentials and 31.7% DFT-verified stability, outperforming specialized models such as CrystalTextLLM. Beyond crystal structure generation, we further demonstrate that our framework adapts to diverse materials design tasks, including crystal structure prediction and multi-objective optimization of properties such as deformation energy and bulk modulus, all without fine-tuning. These results establish our framework as a versatile and effective framework for consistent high-quality materials discovery, offering training-free generation of novel stable structures with reduced overhead and broader accessibility.