ReBADD-SE: Multi-objective molecular optimisation using SELFIES fragment and off-policy self-critical sequence training

Jonghwan Choi, Sangmin Seo, Seungyeon Choi, Shengmin Piao, Chihyun Park, Sung Jin Ryu, Byung Ju Kim, Sanghyun Park

Abstract: Highlights•We addressed the difficulty in generating complicated molecules with multi-objectives.•We propose the SELFIES fragment parsing algorithm and off-policy SCST algorithm.•The model is superior in generating GSK3b+JNK3 and Bcl-2 family inhibitors.