molecular-design topic

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

gncs

Experiments with expanded ensembles to explore chemical space

choderalab

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

AspirinCode

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

denoptim-project

GaudiMM: A modular optimization platform for molecular design

insilichem