- Hannes H Loeffler (maintainer)
- Alessandro Tibo
- Jiazhen He
- Alexey Voronov
- Jon Paul Janet
- Lewis Mervin
Contributions to previous releases have been published in the following papers.
- Molecular de-novo design through deep reinforcement learning
- REINVENT 2.0: An AI Tool for De Novo Drug Design
- Randomized SMILES strings improve the quality of molecular generative models
- Memory-assisted reinforcement learning for diverse molecular de novo design
- Chemformer: a pre-trained transformer for computational chemistry
- Molecular optimization by capturing chemist’s intuition using deep neural networks
- Improving de novo molecular design with curriculum learning
- DockStream: a docking wrapper to enhance de novo molecular design
- De novo design with deep generative models based on 3D similarity scoring
- LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
- Link-INVENT: generative linker design with reinforcement learning