arXiv:2606. 11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes.
By C\'esar Ojeda, Darius A. Faroughy, Maryam Karimi, Payam Zarrintaj, Mir Mehdi Seyedebrahimi, Mart\'in Carballo-Pacheco
arXiv:2606. 29082v1 Announce Type: cross Abstract: Would experience designing faster GPU kernels also help close in on a long-standing open mathematical conjecture?
By Young-Jun Lee, Seungone Kim, Minki Kang, Alistair Cheong Liang Chuen, Zerui Chen, Seungho Han, Taehee Jung, Dongyeop Kang
arXiv:2607. 02834v1 Announce Type: new Abstract: Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures.
By Trevor Chen, Ariel Dai, Jason Yang, Riccardo De Santi, Daniel Khalil, Wenda Chu, Nate Gruver, Pranav Murugan, Alexander F. G. Goldberg, Maruan Al-Shedivat, Yisong Yue
arXiv:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.
By Mingxuan Ouyang, Hao Lan, Wanyu Lin
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:2608.22967v1 Announce Type: new
Abstract: Practical molecular inverse design is rarely a one-shot generation problem; it often takes the form of closed-loop candidate-pool enrichment, where und...
By Yaoyao Xu, Xinjian Zhao, Xiaozhuang Song, Lei Bai, Tianshu Yu