arXiv Machine Learning

Chamaileon: Cross-Context Binder Design with Contextualized Modeling and Mixed Sampling

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.

arXiv AI
Jun 9

AMix-1: A Pathway to Test-Time Scalable Protein Foundation Model

arXiv:2507. 08920v4 Announce Type: replace-cross Abstract: We introduce AMix-1, a powerful protein foundation model built on Bayesian Flow Networks and empowered by a systematic training methodology, encompassing pretraining scaling laws, emergent capability analysis, in-context learning mechanism, and test-time scaling algorithm.

By Changze Lv, Jiang Zhou, Siyu Long, Lihao Wang, Jiangtao Feng, Dongyu Xue, Yu Pei, Hao Wang, Zherui Zhang, Yuchen Cai, Zhiqiang Gao, Ziyuan Ma, Jiakai Hu, Chaochen Gao, Jingjing Gong, Yuxuan Song, Shuyi Zhang, Xiaoqing Zheng, Deyi Xiong, Lei Bai, Wanli Ouyang, Ya-Qin Zhang, Wei-Ying Ma, Bowen Zhou, Hao Zhou
arXiv Machine Learning
Jun 30

Inference-time optimization for experiment-grounded protein ensemble generation

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 AI
23h ago

Leveraging generative hallucination and biophysics-informed modeling for unified biomolecular sequence-structure co-design

arXiv:2608. 17381v1 Announce Type: cross Abstract: Biomolecular design underpins applications from molecular recognition to therapeutics and synthetic biology, yet de novo interaction design remains challenging-especially for DNA/RNA, underexplored non-protein modalities with scarce, heterogeneous complex data and sharper geometric and chemical constraints.

By Xuefeng Liu, Mingxuan Cao, Xiao Luo, Songhao Jiang, Tobin Sosnick, Jinbo Xu, Louis Maher, Rick Stevens
arXiv AI
Aug 12

Proteo-R1: Reasoning Foundation Models for De Novo Protein Design

arXiv:2605. 02937v2 Announce Type: replace-cross Abstract: Deep learning in de novo protein design has achieved atomic-level fidelity.

By Fang Wu, Weihao Xuan, Heli Qi, Hanqun Cao, Heng-Jui Chang, Zeqi Zhou, Haokai Zhao, Ma Jian, Carl Ma, Yu-Chi Cheng, Kuan Pang, Xiangru Tang, Zehong Wang, Guanlue Li, Hanchen Wang, Kejun Ying, Pan Lu, Chiho Im, Seungju Han, Peng Xia, Tinson Xu, Yinxi Li, Deyao Zhu, Pheng-Ann Heng, Naoto Yokoya, Masashi Sugiyama, Li Erran Li, Jure Leskovec, Yejin Choi
arXiv Machine Learning
Jul 27

Evolution-Aware MSA Reasoning for Subsampling via Factor Graphs

arXiv:2607. 22314v1 Announce Type: new Abstract: Multiple Sequence Alignments (MSAs) provide protein language models with explicit evolutionary context, but their large depth makes subsampling unavoidable under limited token budgets.

By Zhangzhi Xiong, Minzhang Li, Haotian Yu, Sixian Shen, Kexin Zhang, Mingrui Li, Jie Zheng, Kewei Tu, Jingyi Yu
arXiv AI
Jul 21

Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints

arXiv:2607. 18144v1 Announce Type: cross Abstract: Structure-based drug design (SBDD) leverages the 3D structure of protein targets, often complemented by other spatial constraints, to generate candidate binding molecules.

By Thomas MacDougall, Maksim Kuznetsov, Roman Schutski, Rim Shayakhmetov, Maxim Malkov, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov