ANI-2x

ANI-2x is a dataset/benchmark that contains a large collection of molecular structures and their corresponding quantum mechanical energies, used to evaluate the performance of machine learning interatomic potentials in accurately modeling molecular interactions.

Papers using ANI-2x (4)

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials2025 · 10 citesBasic stability tests of machine learning potentials for molecular simulations in computational drug discovery2025 · 5 citesDeveloping a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins2026FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials2024 · 14 cites