From the 1 of 12 linked papers with an AI index.
3 papers · 1 filter
How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning
Joseph M. Cavanagh, Jonathan B. Arnold, Giovanni Battista Alteri +2
The paper explores fine‑tuning large language models to predict equilibrium geometries and conformers of small organic and drug‑like molecules, showing that Z‑matrix representation…
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
Guanchen Wu, Chung-Yueh Yuan, Kareem Hegazy +2
The reliable determination of transition states (TSs) benefits from second-order information for robust convergence and validation, but the computational expense of Hessians prohib…
Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
Aalim S. Abdullah, Yingze Wang, Maximilian F. S. J. Menger +2
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated b…