ChemGraph Leaderboard

2026

1. 

   ChemGraph as an agentic framework for computational chemistry workflows

   Thang D. Pham, Aditya Tanikanti, and Murat Keçeli

   Communications Chemistry, 2026

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   ChemGraph is an agentic framework powered by AI and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows, combining graph neural network foundation models with large language models for planning and scientific reasoning.

   @article{pham_chemgraph_2026,
     title = {ChemGraph as an agentic framework for computational chemistry workflows},
     author = {Pham, Thang D. and Tanikanti, Aditya and Ke{\c{c}}eli, Murat},
     journal = {Communications Chemistry},
     year = {2026},
     publisher = {Nature Publishing Group},
     doi = {10.1038/s42004-025-01776-9},
   }