11 papers
ABOPD: Antibody CDR Design via On-Policy Distillation
Zhuo Yang, Jiaying He, Jiaqing Xie +5
Antibodies are essential therapeutic molecules, and their complementarity-determining regions (CDRs) form the primary antigen-recognition interface. Recent protein generative model…
Rethinking Scientific Discovery in the Agentic Era
Yining Zheng, Yuxin Wang, Jiahao Lu +27
Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature gro…
OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields
Wanhao Liu, Jiaqing Xie, Qian Tan +10
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and…
Compute Allocation in Evolutionary Search: From Depth-Breadth to Multi-Armed Bandits
Sixue Xing, Haoyu He, Kerui Wu +4
LLM-guided evolutionary search (Evolve systems) has reached state-of-the-art results on mathematical and combinatorial tasks, yet most existing systems report only the best of many…
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…