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Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
Guikun Xu, Xiaohan Yi, Ziqiao Meng +2
Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformer…
Question-Adaptive Graph Learning for Multi-hop Retrieval Augmented Generation
Yuchen Yan, Peiyan Zhang, Zhihua Liu +4
Retrieval-augmented generation (RAG) has demonstrated its ability to enhance Large Language Models (LLMs) by integrating external knowledge sources. However, multi-hop questions, w…
CrystalDiT: A Diffusion Transformer for Crystal Generation
Xiaohan Yi, Guikun Xu, Xi Xiao +4
We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance by challenging the trend of architectural complexity. Ins…
Right Question is Already Half the Answer: Fully Unsupervised LLM Reasoning Incentivization
Qingyang Zhang, Haitao Wu, Changqing Zhang +2
Existing methods to enhance the reasoning capability of large language models predominantly rely on supervised fine-tuning (SFT) followed by reinforcement learning (RL) on reasonin…
Measuring Diversity in Synthetic Datasets
Yuchang Zhu, Huizhe Zhang, Bingzhe Wu +5
Large language models (LLMs) are widely adopted to generate synthetic datasets for various natural language processing (NLP) tasks, such as text classification and summarization. H…