Yifan Huang

Graph Neural Network Force Fields (GPTFF-mol) for Organic Molecules from Optimization Trajectories (OpenGEM26)

This work releases OpenGEM26 (Open Generated Ensemble of Molecules, 2026), a large-scale dataset comprising 200,000 unique molecules and 4.4 million conformations composed of H, C, N, O, S and Cl with up to ten heavy atoms, providing a high-quality resource and robust ML potential for efficient simulations of sulfur- and chlorine-containing organic molecules.