B-3LYP

The 'B-3LYP' dataset/benchmark is a collection of quantum mechanical calculations used to evaluate the accuracy of molecular generation models in predicting molecular properties and structures.

Papers using B-3LYP (2)

InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames2025"Gold-Standard" $\Delta$-Machine Learned and Transferable Potential for Linear Alkanes2025