arXiv:2606. 11243v1 Announce Type: new Abstract: De novo protein generation has transformative potential in therapeutic design, enzyme engineering, and synthetic biology.
By Chuanzhen Wang, Meade Cleti, Pete Jano
arXiv:2603. 14717v2 Announce Type: replace Abstract: Generating novel protein sequences that respect a family's statistical constraints typically requires training deep generative models on thousands to millions of examples.
By Jeffrey D. Varner
arXiv:2607. 23518v1 Announce Type: new Abstract: The rapid evolution of generative models has unlocked new potentials in protein binder design, a pivotal task in structural biology, by facilitating end-to-end generation via joint sequence-structure modeling or hallucination.
By Hengyuan Cao, Shizhuo Cheng, Mingxuan Liu, Weicheng Huang, Yunhong Lu, Chenxi Cai, Yan Zhang, Min Zhang
arXiv:2606. 02624v1 Announce Type: cross Abstract: AI for scientific discovery is entering an agentic era, where protein-engineering systems are expected to prioritize future wet-lab experiments rather than merely fit static measurements.
By Jin Gao, Juntu Zhao, Zirui Zeng, Jiaqi Shen, Junhao Shi, Dukun Zhao, Yuming Lu, Dequan Wang
arXiv:2608. 16094v1 Announce Type: new Abstract: Accurate protein structure prediction is fundamental to structural biology because protein structure underlies molecular function and provides a basis for mechanistic interpretation.
By Wengan He, Yongsheng Luo, Lihong Jiang, Wenhui Xu, Yu Li
arXiv:2602. 24007v3 Announce Type: replace-cross Abstract: Protein function relies on dynamic conformational ensembles, yet current generative models like AlphaFold3 often fail to produce ensembles that match experimental data.
By Advaith Maddipatla, Anar Rzayev, Marco Pegoraro, Martin Pacesa, Paul Schanda, Ailie Marx, Sanketh Vedula, Alex M. Bronstein
arXiv:2607. 09039v1 Announce Type: new Abstract: The ability to generate variable-length proteins is crucial in protein design, where the optimal length is often unknown and tightly coupled to designability.
By Chaoran Cheng, Zhanghan Ni, Yanru Qu, Yuxin Chen, Ruihan Guo, Jiajun Fan, Ge Liu
arXiv:2605. 00182v3 Announce Type: replace Abstract: Proteins are shaped by gradual evolution under biophysical and functional constraints.
By Xinyou Wang, Liang Hong, Jiasheng Ye, Zaixiang Zheng, Yu Li, Shujian Huang, Quanquan Gu
arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.
By Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso
arXiv:2505. 20346v3 Announce Type: replace-cross Abstract: Function-guided protein design is a crucial task with significant applications in drug discovery and enzyme engineering.
By Jiahao Kuang, Nuowei Liu, Jie Wang, Changzhi Sun, Tao Ji, Yuanbin Wu
arXiv:2605. 01625v3 Announce Type: replace Abstract: Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology.
By Viet Thanh Duy Nguyen, John K. Johnstone, Truong-Son Hy
arXiv:2606. 19377v1 Announce Type: cross Abstract: Computational enzyme design requires generating proteins that scaffold catalytic residues and ligands, a task that demands both geometric accuracy and structural diversity from the underlying generative model.
By Nicholas J. Williams, Ward Haddadin, Matteo P. Ferla, Constantin Schneider, Nicholas B. Woodall, Ruby Sedgwick, Christian D. Madsen, Andrew L. Hopkins, Edward O. Pyzer-Knapp