SimpleDesign is a single-stage, end-to-end model for joint protein sequence and structure design that eliminates the need for multi-stage training. It combines discrete cross-entropy for sequences with a regression objective for structures, using a Mixture-of-Transformer architecture to handle modality-specific processing while maintaining global self-attention. Trained on over 2 million sequence-structure pairs, SimpleDesign achieves strong performance on co-design and unconditional generation benchmarks.
By Jiarui Lu, Yuyang Wang, Yizhe Zhang, Jiatao Gu, Navdeep Jaitly, Joshua M. Susskind, Miguel \'Angel Bautista
arXiv:2609.05818v1 Announce Type: new
Abstract: We introduce ABLE, a benchmark for evaluating LLM agents' ability to use biological AI models (BAIMs), such as ProteinMPNN and AlphaFold3, in dual-use...
By Bryce Cai, Geetha Jeyapragasan, Samira Nedungadi, Jake Yukich, Seth Donoughe
arXiv:2607. 08803v1 Announce Type: cross Abstract: The push toward large language models for biology (BioLM) has created a need for training corpora that can endow models with a genuine understanding of biology.
By Hyunjin Seo, Hyeon Hwang, Gyubok Lee, Jay Shin, Jimin Park, Taesoo Kim, Sanghoon Lee, Hongjoon Ahn, Sungjun Han, Sangwon Jung
arXiv:2603. 03322v2 Announce Type: replace-cross Abstract: Recent advancements in Large Language Model (LLM) agents have demonstrated remarkable potential in automatic knowledge discovery.
By Chaoqun Yang, Xinyu Lin, Shulin Li, Wenjie Wang, Ruihan Guo, Fuli Feng, Tat-Seng Chua
arXiv:2411. 06024v1 Announce Type: cross Abstract: The exponential growth in protein-related databases and scientific literature, combined with increasing demands for efficient biological information retrieval, has created an urgent need for unified and accessible search methods in protein engineering research.
By Yungeng Liu, Zan Chen, Yu Guang Wang, Yiqing Shen
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:2603. 15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks.
By Jacopo Teneggi, S. M. Bargeen A. Turzo, Tanya Marwah, Alberto Bietti, P. Douglas Renfrew, Vikram Khipple Mulligan, Siavash Golkar
The paper introduces IDiom, an autoregressive protein language model trained on a large dataset of intrinsically disordered protein regions (IDRs) from AlphaFold, and demonstrates that it can generate sequences matching natural IDR composition, motifs, and disorder. It further presents RL‑SAE, a reinforcement learning approach that uses sparse autoencoder features to steer generation toward specific functional patterns, achieving high activation of targeted features and improved predicted subcellular localization and transcriptional activity. The combination of IDiom and RL‑SAE allows interpretable, composable IDR design by explicitly controlling function‑associated sequence features.
By Jason X. Liu, Sebastian Ibarraran, Frank Hu, Soojung Yang, Xinyu A. Feng, Abigail Park, Anagha Aneesh, Lacramioara Bintu, Alexander R. Dunn, Grant M. Rotskoff
arXiv:2609.37675v1 Announce Type: new
Abstract: Protein Language Models (PLMs) have made remarkable progress following scaling laws established in natural language processing across sequence- and str...
By Biswajit Banerjee, Claudia Alvarez Carreno, Anton S. Petrov
arXiv:2506. 07459v4 Announce Type: replace Abstract: Protein generative models have shown remarkable promise in protein design, yet their success rates remain constrained by reliance on curated sequence-structure datasets and by misalignment between supervised objectives and real design goals.
By Ziwen Wang, Jiajun Fan, Ruihan Guo, Thao Nguyen, Heng Ji, Ge Liu
arXiv:2607. 20557v1 Announce Type: cross Abstract: Scientific discovery is increasingly shifting from isolated disciplines to multi-domain reasoning, and AI for science faces a similar transition.
By Hesen Chen, Xinyu Su, Xiaomeng Yang, Yuetan Lin, Zixiong Yang, Junyi An, Fenglei Cao, Yifeng Jiao, Yunqi Zhang, Yuan Cheng, Zhiyu Tan, Hao Li, Libo Wu, Yuan Qi
arXiv:2606. 16044v1 Announce Type: new Abstract: Protein language models (pLMs) can generate novel protein sequences with properties beyond those observed in nature, yet the mechanisms underlying protein generation remain poorly understood.
By Darin Tsui, William Deinzer, Daniel Saeedi, Amirali Aghazadeh