Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 16, 2022
- Source ID
- 10.1021/acs.jcim.2c00817
Entities
People
- Adrian Roitberg
- Olexandr Isayev
- Tetiana A Zubatiuk
- Zhen Liu
Organizations
- Carnegie Mellon University
- National Science Foundation
- Nvidia
- Office of Naval Research Global
- University of Florida