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physics.chem-ph2025★ 1 cited
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…
physics.chem-ph2024
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy +4
We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecul…