15 papers
Reachability Is Not Realization: Tracing the Sources of LLM Benchmark Gains
Yanchao Li, Wanhao Liu, Jiaqing Xie +4
Benchmark gains are often treated as evidence of greater LLM capability. Yet the same gain can reflect different changes in model behavior. A model may reach new answers, or produc…
Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts
Yanchao Li, Jiaqing Xie, Ben Gao +6
Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters…
SkillsInjector: Dynamic Skill Context Construction for LLM Agents
Yanchao Li, Wanhao Liu, Ben Gao +5
LLM agents now draw on growing skill libraries to handle complex tasks. However, injecting more skills does not always improve task completion and can even degrade it. Existing met…
ResearchBench: Benchmarking LLMs in Scientific Discovery via Inspiration-Based Task Decomposition
Yujie Liu, Zonglin Yang, Tong Xie +7
Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lac…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
Liujia Yang, Zhuo Yang, Jiaqing Xie +9
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-depe…