Yuchen Zhuang

Despite recent advances in large language models (LLMs) for materials science, there is a lack of benchmarks for evaluating their domain-specific knowledge and complex reasoning abilities. To bridge this gap, we introduce MSQA, a comprehensive evaluation benchmark of 1,757 graduate-level materials science questions in two formats: detailed explanatory responses and binary True/False assessments. MSQA distinctively challenges LLMs by requiring both precise factual knowledge and multi-step reasoning across seven materials science sub-fields, such as structure-property relationships, synthesis processes, and computational modeling. Through experiments with 10 state-of-the-art LLMs, we identify significant gaps in current LLM performance. While API-based proprietary LLMs achieve up to 84.5% accuracy, open-source (OSS) LLMs peak around 60.5%, and domain-specific LLMs often underperform significantly due to overfitting and distributional shifts. MSQA represents the first benchmark to jointly evaluate the factual and reasoning capabilities of LLMs crucial for LLMs in advanced materials science.

Due to the scarcity of agent-oriented pre-training data, LLM-based autonomous agents typically rely on complex prompting or extensive fine-tuning, which often fails to introduce new capabilities while preserving strong generalizability. We introduce Hephaestus-Forge, the first large-scale pre-training corpus designed to enhance the fundamental capabilities of LLM agents in API function calling, intrinsic reasoning and planning, and adapting to environmental feedback. Hephaestus-Forge comprises 103B agent-specific data encompassing 76,537 APIs, including both tool documentation to introduce knowledge of API functions and function calling trajectories to strengthen intrinsic reasoning. To explore effective training protocols, we investigate scaling laws to identify the optimal recipe in data mixing ratios. By continual pre-training on Hephaestus-Forge, Hephaestus outperforms small- to medium-scale open-source LLMs and rivals commercial LLMs on three agent benchmarks, demonstrating the effectiveness of our pre-training corpus in enhancing fundamental agentic capabilities and generalization of LLMs to new tasks or environments.

Yuchen Zhuang, Jingfeng Yang, Haoming Jiang, Xin Liu, Kewei Cheng, Sanket Lokegaonkar, Yifan Gao, Qing Ping, Tianyi Liu, Binxuan Huang, Zheng Li, Zhengyang Wang, Pei Chen, Ruijie Wang, Rongzhi Zhang, Nasser Zalmout, Priyanka Nigam, Bing Yin, Chao Zhang. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Hierarchical text classification (HTC) is a complex subtask under multi-label text classification, characterized by a hierarchical label taxonomy and data imbalance. The best-performing models aim to learn a static representation by combining document and hierarchical label information. However, the relevance of document sections can vary based on the hierarchy level, necessitating a dynamic document representation. To address this, we propose HiGen, a text-generation-based framework utilizing language models to encode dynamic text representations. We introduce a level-guided loss function to capture the relationship between text and label name semantics. Our approach incorporates a task-specific pretraining strategy, adapting the language model to in-domain knowledge and significantly enhancing performance for classes with limited examples. Furthermore, we present a new and valuable dataset called ENZYME, designed for HTC, which comprises articles from PubMed with the goal of predicting Enzyme Commission (EC) numbers. Through extensive experiments on the ENZYME dataset and the widely recognized WOS and NYT datasets, our methodology demonstrates superior performance, surpassing existing approaches while efficiently handling data and mitigating class imbalance. The data and code will be released publicly.

This paper presents LEMR (Label-Efficient Model Ranking) and introduces the MoraBench Benchmark. LEMR is a novel framework that minimizes the need for costly annotations in model selection by strategically annotating instances from an unlabeled validation set. To evaluate LEMR, we leverage the MoraBench Benchmark, a comprehensive collection of model outputs across diverse scenarios. Our extensive evaluation across 23 different NLP tasks in semi-supervised learning, weak supervision, and prompt selection tasks demonstrates LEMR's effectiveness in significantly reducing labeling costs. Key findings highlight the impact of suitable ensemble methods, uncertainty sampling strategies, and model committee selection in enhancing model ranking accuracy. LEMR, supported by the insights from MoraBench, provides a cost-effective and accurate solution for model selection, especially valuable in resource-constrained environments.

Wenqi Shi, Ran Xu, Yuchen Zhuang, Yue Yu, Haotian Sun, Hang Wu, Carl Yang, May Dongmei Wang. Proceedings of the 2024 Conference on Empirical Methods in Natural Language Processing. 2024.

Ran Xu, Wenqi Shi, Yue Yu, Yuchen Zhuang, Yanqiao Zhu, May Dongmei Wang, Joyce C. Ho, Chao Zhang, Carl Yang. Proceedings of the 2024 Conference on Empirical Methods in Natural Language Processing. 2024.

Ran Xu, Hejie Cui, Yue Yu, Xuan Kan, Wenqi Shi, Yuchen Zhuang, May Dongmei Wang, Wei Jin, Joyce Ho, Carl Yang. Findings of the Association for Computational Linguistics ACL 2024. 2024.

Ran Xu, Wenqi Shi, Yue Yu, Yuchen Zhuang, Bowen Jin, May Dongmei Wang, Joyce Ho, Carl Yang. Proceedings of the 62nd Annual Meeting of the Association for Computational Linguistics (Volume 2: Short Papers). 2024.