4 papers
Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness
Zijian Wang, Hanqi Li, Ziyue Yang +17
AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside…
ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledge
Zihan Zhao, Ziping Wan, Lu Chen +12
Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular str…
DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation
Qingsong Yang, Binglan Wu, Xuwei Liu +5
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures…
ChemDFM-X: Towards Large Multimodal Model for Chemistry
Zihan Zhao, Bo Chen, Jingpiao Li +10
Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specif…