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97

670

gpl-3.0

25

List of Molecular and Material design using Generative AI and Deep Learning

gan rnn vae gnns lstm diffusion drug-design transformer generative-ai material-design prompt-learning molecular-design energy-based-model deep-generative-models reinforcement-learning score-based-generative-models

Created 2023-02-28

678 commits to main branch, last one 8 days ago

51

181

mit

21

Experiments with expanded ensembles to explore chemical space

openmm python simulation molecular-design expanded-ensembles molecular-dynamics relative-free-energy free-energy-perturbation

Created 2014-11-24

3,843 commits to main branch, last one 10 months ago

24

119

mit

5

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

molecular-design quantum-chemistry reinforcement-learning

Created 2020-06-26

15 commits to master branch, last one 2 years ago