Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework

This dataset contains all raw molecular generation and docking data associated with the paper Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework . It

DataCite Commons2025-07-16 更新80

Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework

This dataset contains all raw molecular generation and docking data associated with the paper Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework . It

DataCite Commons2025-07-16 更新30

KLIFF: A framework to develop physics-based and machine learning interatomic potentials

Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system of atoms given their positions in space and species. IPs treat atoms as classical particles witho

Mendeley Data2024-06-25 更新60