olsson-group

RL-GraphINVENT

RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.

ito

litmus-test-paper

sma-md

dynAMMo

dynAMMo is a Python library designed to enhance the capabilities of traditional Markov Models by incorporating dynamic observables and providing tools for the analysis of biomolecular dynamics through augmented Markov models.

transBG

wandb_utils

bibax

mdqm9-nc-loaders