ML+AI

• Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials (standalone).
  

  

• COSMIC: COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework
  

  

• ConfGF:
  

  

• Conformer-RL: An open-source deep reinforcement learning library for conformer generation.
  

• DMCG:
  

  

• GADIFF: transferable graph attention diffusion model for generating molecular conformations
  

  

• GINGER:

  

• GeoDiff: GeoDiff introduces a geometric diffusion model aimed at generating molecular conformations, as detailed in their ICLR 2022 presentation.
  

  

• GeoMol:
  

  

• 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.
  

  

• diffusion-conformer: Physics-informed generative model for drug-like molecule conformers