arXiv:2602.00663v3 Announce Type: replace
Abstract: Optimizing molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industr...
By Fabian P. Kr\"uger, Andrea Hunklinger, Adrian Wolny, Tim J. Adler, Igor Tetko, Santiago David Villalba
The paper introduces Mol-E, an evolutionary algorithm that leverages large language models trained on molecular data to generate candidate molecules. Mol-E achieves state‑of‑the‑art performance on the Practical Molecular Optimization benchmark, scoring 17.500 in the task‑agnostic regime and 20.551 in the task‑informed regime. It also outperforms baseline methods in multi‑property optimization tasks involving docking against DRD2, MK2, and AChE.
By Philipp Guevorguian, Menua Bedrosian, Tigran Fahradyan, Gayane Chilingaryan, Armen Aghajanyan, Hrant Khachatrian
arXiv:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.
By Sarina Kopf, Cristina Nevado, Philippe Schwaller
arXiv:2604.07669v3 Announce Type: replace-cross
Abstract: Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic...
By Tao Li, Kaiyuan Hou, Tuan Vinh, Fanglei Xue, Monika Raj, Zhichun Guo, Carl Yang
arXiv:2609.00189v1 Announce Type: new
Abstract: Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implement...
By Shiyun Wa, Yifei Wang, Anna G. Green, Simone Sciabola, Ye Wang
Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback interface makes molecular policy optimization myopic: an optimizer can learn that a molecule was good without knowing which intermediate actions made it good.