arXiv AI By Michael Yu, Matthew L. Olson

VFUSE: Virulent Feature Understanding with Sparse autoEncoders

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arXiv:2606. 10080v1 Announce Type: cross Abstract: Generative models have shown remarkable progress in a variety of domains such as protein design, but such power enables the opaque generation of hazardous proteins.

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arXiv Machine Learning
Jul 14

Vilya-1: An all-atom foundation model for macrocycle structure prediction and design

arXiv:2607. 09998v1 Announce Type: new Abstract: Macrocyclic peptides are an increasingly important therapeutic modality, but existing computational methods for modeling their structures and properties are limited in scope and do not generalize well across the synthetically accessible chemical space.

By Vilya Research, :, Pascal Sturmfels, Milad Salem, Naozumi Hiranuma, Stephen Rettie, Xiaoliang Pan, Benjamin D. Sellers, Adam P. Moyer, Patrick J. Salveson, Ivan Anishchanka
arXiv Machine Learning
Jun 29

PairSAE: Mechanistic Interpretability from Pair Representations in Protein Co-Folding

arXiv:2606. 27440v1 Announce Type: new Abstract: Foundation models for structural biology have achieved remarkable performance in predicting biomolecular structure and show promise for the design of proteins and small molecules.

By Giosue Migliorini, Aristofanis Rontogiannis, Grigori Guitchounts, Nicholas Franklin, Axel Elaldi, Olivia Viessmann
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Probing and steering biology across Boltz-1s trunk-diffusion boundary

arXiv:2608. 11475v1 Announce Type: cross Abstract: AlphaFold3-class structure predictors pair a representational trunk, which processes sequence and context, with a diffusion module, which generates atomic coordinates.

By Piotr Jedryszek, Tongmeng Xie, Adam Winnifrith, Alexander Hasson, Weronika \'Slesak, George Wicks, Toby Winnifrith, Oliver M. Crook