ML+AI

• Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials (standalone).
  
• ConfGF: ConfGF, as introduced in ICML 2021, learns gradient fields for molecular conformation generation, featuring an official implementation for their methodology.
  
• Conformer-RL: An open-source deep reinforcement learning library for conformer generation.
  
• COSMIC: COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework
  
• diffusion-conformer: Physics-informed generative model for drug-like molecule conformers
  
• DMCG: DMCG, featured in TMLR2022, is focused on direct molecular conformation generation, supporting both small-scale and large-scale GEOM datasets.
  
• GeoDiff: GeoDiff introduces a geometric diffusion model aimed at generating molecular conformations, as detailed in their ICLR 2022 presentation.
  
• GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles (standalone).
  
• GINGER:
  
• Gypsum-DL: Gypsum-DL is a software that transforms 1D and 2D small-molecule representations into 3D models, considering various isomeric and conformational states.
  
• TensorVAE:
  
• Uni-Mol: Uni-Mol offers a universal 3D molecular pretraining framework, enhancing representation capacity and scope in drug design with superior performance in multiple prediction tasks.