arXiv Machine Learning By Yuxuan Ren, Fan Yang, Jianhua Yao, Yatao Bian

SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems

Read the original on arXiv Machine Learning →

arXiv:2607. 12380v1 Announce Type: new Abstract: Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its own graph, equivariant, or frame-based architecture.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
6d ago

NAE: Normalizing AutoEncoder

arXiv:2608. 12084v1 Announce Type: new Abstract: We consider the setting of Normalizing flows with approximate inverses, an established paradigm spanning both full-dimensional ($d=D$) and bottleneck ($d<D$) settings, and group these models under the term flow autoencoders.

By Muhammad Abdur Rafae, Niels Landwehr
arXiv AI
Jun 19

Emyx: Fast and efficient all-atom protein generation

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
arXiv Machine Learning
Jun 9

Few-step Cofolding with All-Atom Flow Maps

arXiv:2606. 08375v1 Announce Type: new Abstract: All-atom generative modeling of 3D biomolecular complexes has emerged as the dominant paradigm for predicting the structure of proteins and protein-ligand systems.

By Gianluca Scarpellini, Ron Shprints, Peter Holderrieth, Juno Nam, Pranav Murugan, Rafael G\'omez-Bombarelli, Tommi Jaakola, Maruan Al-Shedivat, Nicholas Matthew Boffi, Avishek Joey Bose