Priors from the manuscript "Evaluation of Custom REINVENT Priors Trained on Synthetically Accessible Spaces for Generative Molecular Design"

Description

This repository contains the custom Priors from the study “Evaluation of Custom REINVENT Priors Trained on Synthetically Accessible Spaces for Generative Molecular Design”. These Priors can be used for Agents finetuning in a REINVENT 4 setup.

To use them, simply replace the default ChEMBL Prior with one of the Priors provided here. This can be used for generation of molecules that are at the same optimized for activity against a chosen target or endpoint and enrichted with moleucles which are synthetically accessible from Freedom Space or the REAL Acrylamides subspace.

Related repositories:

• Extended GitHub repository for this project: https://github.com/sergsb/chemspace-priors 
• REViewer tool for visualizing REINVENT experiments: https://github.com/sergsb/REViewer

If you use these Priors, please cite:

Sergey Sosnin, Oleksandr Zhadovets, Anna Kapeliukha, et al. Evaluation of Custom REINVENT Priors Trained on Synthetically Accessible Chemical Spaces for Generative Molecular Design. ChemRxiv. 18 February 2026.
DOI: https://doi.org/10.26434/chemrxiv.15000188/v1