arXiv Machine Learning

Friend or Foe

arXiv:2509. 00123v2 Announce Type: replace-cross Abstract: A fundamental challenge in microbial ecology is determining whether bacteria compete or cooperate in different environmental conditions.

arXiv Machine Learning
Jul 3

Structured Gaussian Processes for Uncertainty-Aware Classification of High-Dimensional, Small-Sampled Omics Data

arXiv:2607. 02103v1 Announce Type: cross Abstract: Classifying heterogeneous omics data remains a fundamental challenge in computational biology, particularly in high-dimensional, small-sample settings where nonlinear interactions dominate and class imbalance further complicates reliable prediction of minority phenotypes.

By Yue Zhang, Nandini Amit Gadhia, Georgios Karagiannis, Michalis Smyrnakis
arXiv AI
Aug 11

Biologically Informed Representation Learning for Robust Cross-Center Generalization of MALDI-TOF Mass Spectrometry

arXiv:2608. 08182v1 Announce Type: cross Abstract: Machine learning models for MALDI-TOF mass spectrometry have shown considerable promise for clinical microbiology tasks such as microbial identification and antimicrobial resistance prediction.

By Alejandro L. Garc\'ia-Navarro, Carlos Sevilla-Salcedo, Bel\'en Rodr\'iguez-S\'anchez, Vanessa G\'omez-Verdejo
arXiv Machine Learning
Jul 23

Refnd: Preventing Data Leakage in Relational Datasets

arXiv:2607. 19376v1 Announce Type: cross Abstract: Machine learning models trained on biochemical data are routinely evaluated using splits that fail to account for relational structure, causing information leakage and over-optimistic performance estimates.

By Anthony Lavertu, Jacob Cote, Jacques Corbeil, Sophie Gobeil, Pascal Germain
arXiv Machine Learning
Jul 1

ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table

arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.

By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik
arXiv AI
Jul 13

TheBioCollection: Unified Pre-Training Scale LLM Corpus for Biology

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 Machine Learning
Jun 25

OmegAMP: Targeted AMP Discovery via Biologically Informed Generation

arXiv:2504. 17247v3 Announce Type: replace Abstract: Deep learning-based antimicrobial peptide (AMP) discovery faces critical challenges such as limited controllability, lack of representations that efficiently model antimicrobial properties, and low experimental hit rates.

By Diogo Soares, Leon Hetzel, Paulina Szymczak, Marcelo Der Torossian Torres, Johanna Sommer, Cesar de la Fuente-Nunez, Fabian Theis, Stephan G\"unnemann, Ewa Szczurek