arXiv Machine Learning

$\textit{BlockFormer}$ : Transformer-based inference from genomic contact maps

arXiv Machine Learning
Aug 27

A meta-algorithm for ab initio reconstruction of complex mixtures in cryo-EM

The article presents a systematic meta-algorithm for spawning and aggregating multi-class cryo-EM reconstruction jobs, formalizing iterative classification and filtering strategies used by practitioners. It claims to be the first method capable of ab initio reconstruction on datasets with dozens of distinct species, achieving 97% accuracy on a 45-class subset of Tomotwin-100 and 75% on the full dataset, and successfully recovering ribosomal assembly states from an unfiltered experimental cryo-EM dataset. The approach scales with compute resources and aims to underpin automated cryo-EM workflows in contemporary experimental settings.

By Alkin Kaz, Arda Kaz, Ellen D. Zhong
arXiv Machine Learning
Jul 28

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.

By Hengyuan Cao, Shizhuo Cheng, Mingxuan Liu, Weicheng Huang, Yunhong Lu, Chenxi Cai, Yan Zhang, Min Zhang
arXiv Machine Learning
Sep 25

SpaFactor: Lightweight Spatial Context-Aware Gene Program Modeling for Histology-to-Transcriptomics Inference

SpaFactor is a lightweight framework that predicts spatial gene expression from hematoxylin and eosin images by fusing central spot visuals with multiscale neighborhood context. It uses a residual MLP to map tissue microenvironment to low‑dimensional latent gene programs, which are decoded into coordinated multi‑gene predictions. Across five public cohorts, SpaFactor outperforms existing methods, especially for spatially variable genes, and better recovers biologically organized spatial patterns.

By Shiting Ruan, Xitong Ling, Qiming He, Ziyou Yan, Huaitian Yuan, Tian Guan, Ying Xiao, Xu Guan, Yonghong He
arXiv Computer Vision
Aug 25

HiFiC-G: Adapting HiFiC for Hi-C Contact Matrices

The paper investigates adapting the HiFiC generative image compression model, originally designed for natural photographs, to compress Hi‑C chromatin contact maps while preserving biologically relevant features. By replacing HiFiC’s distortion term with a spatially‑weighted MSE that emphasizes loops, TAD boundaries, stripes, and compartments, and adding an insulation‑score loss, the authors fine‑tune a pretrained HiFiC checkpoint in a three‑phase strategy to create HiFiC‑G. Evaluation on two cell lines shows HiFiC‑G better retains local structures such as stripes and TAD boundaries, though long‑range A/B compartment preservation remains limited due to architectural constraints.

By Andre Antonio Straton
arXiv Machine Learning
4d ago

WEECFP-SuRGE: A Position-Aware Substructure Encoding Method for Molecular Property Prediction

WEECFP-SuRGE introduces a position‑aware substructure encoding method that combines tokenized hierarchical Morgan fingerprints with graph‑distance‑dependent rotations applied at the input and within transformer self‑attention. The approach captures local chemistry, long‑range interactions, and molecular topology without requiring external pretraining or 3‑D conformer generation. Benchmarks on MoleculeNet and the Therapeutic Data Commons ADMET datasets show competitive performance, and a reconstruction procedure correctly identifies constitutional isomers for 92.6% of a 4,200‑molecule library.

By Robert Epps