Author

Satoru Fujii

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Open access Aug 2026

Generalizing molecular design via flexible search space control

ChemTSv3 is introduced, an exploration framework with a flexible architecture that accommodates diverse design scenarios for adaptive molecular design, and shows that this flexibility enables efficient exploration across diverse design spaces, from drug-like small molecules to proteins.

Satoru Fujii, Yuki Murakami, Tatsuya Yoshizawa et al. · Communications Chemistry · 2 citations