3 papers
cond-mat.mtrl-sci2026
NMRPeak: a ready-to-use intelligent system for molecular structure elucidation enabled by synergistic cross-modal learning
Fanjie Xu, Jinyuan Hu, Jingxiang Zou +8
One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterizatio…
stat.AP2026
Data Curation for Machine Learning Interatomic Potentials by Determinantal Point Processes
Joanna Zou, Youssef Marzouk
The development of machine learning interatomic potentials faces a critical computational bottleneck with the generation and labeling of useful training datasets. We present a nove…
cs.AI2025
The Denario project: Deep knowledge AI agents for scientific discovery
Francisco Villaescusa-Navarro, Boris Bolliet, Pablo Villanueva-Domingo +33
We present Denario, an AI multi-agent system designed to serve as a scientific research assistant. Denario can perform many different tasks, such as generating ideas, checking the…