Popular GitHub Repositories for Molecular Modeling

Deep Reinforcement Learning for de-novo Drug Design

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

Atoms In Molecules Neural Network Potential

Graph Learning with Generative Pretrained Transformers

Molecular graph deep sets learning for mixture property modeling.

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.