Aug 2026· Molecular diversity· 0 citations· 27 references
Medicine
TL;DR
Experimental results show that Hyp-Retro outperforms comparative methods in terms of search success rate and route yield, and it can adaptively adjust its planning strategy under different yield preferences, thereby generating high-quality retrosynthetic routes that better satisfy target-specific requirements.
Results indicate that incorporating molecular cost information into heuristic search can improve the practicality and economic efficiency of retrosynthetic planning.
Shuan Liu, Jing-Wen Wang, Shao-Ye Zhang et al.· European journal of medicina...· 0 citations
This work proposes GuideRetro, a synthesizability-aware framework for multi-step retrosynthetic planning that integrates global syn-thesizability knowledge into step-wise retrosyn-thetic prediction and improves planning accuracy and search efficiency under realistic retrosynthetic settings.
Yu-Jie Chen, Ajie Lin, Tengfei Ma et al.· Proceedings of the Thirty-Fi...· 0 citations
Semantic-gradient-based prompt optimization (SGPO) improves agent harnesses using execution feedback, but its local update rule leaves the choice of edit scope and operation unresolved. We introduce RobustSGPO, which specifies the requested edit, constructs and checks the patch, and continues search from either the inc...
Zi-Bo Zhao, Ji-Jun Shi, Mo-Qing Zhou et al.· 1 citation
PGMPO is proposed, a novel learning framework consisting of a simple but effective multi-policy modeling approach that allows a single network to represent multiple decision-makers, and a preference-driven model optimization method that effectively guides policies to learn diverse and specialized problem-solving strate...
Inguk Choi, Woo-Jin Shin, Sang-Hyun Cho et al.· Proceedings of the Thirty-Fi...· 0 citations
Lead optimization in drug discovery requires iteratively refining molecular candidates while preserving structural similarity to the original compound. Since each evaluation is costly, sample efficiency, the ability to achieve strong performance with limited oracle calls, becomes critical. Existing methods, from geneti...
Ziqing Wang, Yibo Wen, William Pattie et al.· Proceedings of the 32nd ACM...· 0 citations
This work proposes \methodname, a stability-guided active-set controller for controlled objective admission, a stability-guided active-set controller for controlled objective admission in reward-vector RLHF, which positions objective-entry timing as a concrete control variable in reward-vector RLHF.
Yong-Qi Tong, Z. Zhang, Ruirui Wang et al.· 0 citations
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