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Frustration Quenching and Network Topology of the Energy Landscape as Primary Determinants of Protein-Ligand Binding Pose Prediction by Deep Learning Models
Lucas Turano, Brandon Foley, Ryan Dennis, Will Gatlin, Gennady M. Verkhivker
This paper shows that deep learning models' performance in predicting protein-ligand binding poses depends on the energy landscape's frustration quenching and network topology, not algorithmic flaws.
bioRxiv · Oct 9, 2026 · PreprintBiophysics
User-friendly software for high-throughput processing of chlorophyll fluorescence images to assess plant stress responses: fvfmPy and fvfmR packages
Josef C. Garen, Pieter A. Arnold, Kristine Y. Crous
The paper introduces fvfmPy and fvfmR, user-friendly tools for automated analysis of chlorophyll fluorescence images to assess plant stress responses, significantly reducing processing time compared to manual methods.
bioRxiv · Oct 9, 2026 · PreprintPlant Biology
Comparative performance of reference-based metagenomic tools to identify species-level taxa among families of bacteria: benchmarking Mycobacteriaceae and Neisseriaceae
Luke B. Harrison, Juba O. Ahmed, Gnéré Coulibaly, Frédéric J. Veyrier
This study benchmarks reference-based metagenomic tools for species-level detection in closely related bacterial families, finding metapresence and sylph perform best.
mSystems · Oct 9, 2026Peer-reviewedBioinformatics
Anti-target chemical-space coverage of Indian medicinal plant phytochemicals
The paper evaluates the chemical-space coverage of Indian medicinal plant phytochemicals against experimentally tested compounds for anti-target endpoints, finding most lack close structural representation.
bioRxiv · Oct 9, 2026 · PreprintBioinformatics
Carbonic anhydrase inhibition rescues heart function in the Tg2576 Alzheimer's mouse model by ameliorating cardiac amyloid-β pathology and neurotrophic signaling impairment.
Andrea Elia, Rafael Vázquez‐Torres, Ashley Carey, Madison Wolf, Varenya R Gade, Micaelly Alves, Silvia Fossati
This study shows that carbonic anhydrase inhibitors improve heart function in Alzheimer's mice by reducing amyloid-β and restoring neurotrophic signaling.
bioRxiv · Oct 9, 2026 · PreprintCell Biology
Data-driven identification of the ecologically relevant climatic windows and climate summaries with StatClim model
Adam Klimeš, Martin Macek, Jan Wild, J Bruna, Martin Kopecký
The paper introduces StatClim, a Bayesian hierarchical model that identifies ecologically relevant climatic windows and summaries to better predict biological responses.
bioRxiv · Oct 9, 2026 · PreprintEcology
Quantification of cellular contributions to multi-cellular pattern formation
Maxime Estavoyer, Michael L. Zhao, Matthias Merkel
This paper introduces a geometric method to quantify individual cellular processes' contributions to multi-cellular pattern formation using synthetic and experimental data.
bioRxiv · Oct 9, 2026 · PreprintBiophysics
Lateral recurrence dynamically refines visual representations for task performance
Amirhossein Farzmahdi, Hossein Adeli, Wang Boran, Chase King, Nikolaus Kriegeskorte
This study shows that lateral recurrence in neural networks enhances identity separability in trained domains through dynamic refinement of representational geometry.
bioRxiv · Oct 9, 2026 · PreprintNeuroscience
Comparative Analysis of Relative Ligand Binding Free Energy Simulation Methods: Amber-TI, GROMACS-NETI, OpenMM-FEP, and BLaDE-MSLD
Hajin Lee, In Jung Kim, Sungjun Kim, Minsik Bae, Bomi Jeong, Seonghoon Kim, Sunhwan Jo, Jumin Lee, Wonpil Im
This study compares four ligand binding free energy methods using the same force field and finds they show comparable accuracy with no significant performance differences.
Journal of Chemical Theory and Computation · Oct 9, 2026Peer-reviewedBiophysics
Recording context and data splitting can inflate acoustic re-identification accuracy across species and studies
Graham Wallington, Jackie Lighten
This paper shows that methodological choices can inflate acoustic re-identification accuracy across species and studies, and proposes diagnostics to assess true performance.
bioRxiv · Oct 9, 2026 · PreprintEcology
Multi-Omic and Spatial Profiling Defines Outcome-Associated Tumor States in Head and Neck Adenoid Cystic Carcinoma
Gopikrishnan Bijukumar, Kathryn J. Brayer, Anitha Vijayakumar, Elaine L. Bearer, David Y. Lee, Ryan K. Orosco, Scott Ness, Jeremy S. Edwards, Dr Viswanathan Palanisamy
The paper integrates multi-omic and spatial data from HNACC tumors to identify outcome-associated tumor states, finding that aggressive tumors adopt a MYC/E2F-driven luminal state and develop a four-gene classifier for survival prediction.
bioRxiv · Oct 9, 2026 · PreprintCancer Biology
Artificial Intelligence Applied to Epigenomic Data in Leukemia: A Systematic Review of Diagnostic, Prognostic and Monitoring Models
This paper reviews AI models using epigenomic data for leukemia diagnosis, prognosis, and monitoring, finding high accuracy in classification but limited external validation and prospective testing.
bioRxiv · Oct 9, 2026 · PreprintCancer Biology
Stemflow as a Storm-Driven Pathway for Fungal eDNA Transport
Brian W. Valdman, Brian M. Jusko, David Burke, Sarah R. Carrino‐Kyker, Robert A. Krebs, John T. Van Stan
The paper uses ITS2 metabarcoding to analyze fungal eDNA in stemflow from three tree species, finding distinct communities influenced by host species and storm events.
bioRxiv · Oct 9, 2026 · PreprintEcology
Mechanistic simulation identifies predictive dose-dependent biomarkers of propofol anesthesia
Anand Pathak, Scott L. Brincat, Yihan Xiong, Haris Organtzidis, Mason Protter, Vincent Du, Helmut H. Strey, Lilianne Rivka Mujica-Parodi, Earl K. Miller, Richard Granger
The paper uses a mechanistic model to simulate propofol's effects on brain circuits, identifying a dose-dependent biomarker confirmed in empirical data.
bioRxiv · Oct 9, 2026 · PreprintNeuroscience
Can carcasses cause environmental nucleic acid pollution? Implications for interpreting environmental RNA/DNA survey results
Yasuaki Inoue, Kaede Miyata, Taijun Myosho, Masayuki Yamane, Hiroshi Honda
The paper investigates whether carcasses contribute to environmental RNA/DNA contamination and its implications for interpreting survey results.
bioRxiv · Oct 9, 2026 · PreprintEcology
Rapid simulation of organ-scale oxygen transport for tissue ischemia prediction
Carl A. Kohnke, Yee Lin Tan, Ian A. Coates, Zachary Aaron Sexton, Alison Lesley Marsden, Joseph M. DeSimone, Eric Stefan Garrido Shaqfeh
The paper introduces a computational toolkit to simulate organ-scale oxygen transport and predict tissue ischemia by analyzing vessel networks and physiological conditions.
bioRxiv · Oct 9, 2026 · PreprintBioengineering
Multidimensional Electroglottographic Characterization of Immediate Responses to Straw Phonation: A Pilot Methodological Study in Singers
This study examines the immediate electroglottographic effects of straw phonation in singers using four different straws, identifying potential biomarkers for further research.
bioRxiv · Oct 9, 2026 · PreprintPhysiology
Systematic mapping of enhancers, silencers, and topological elements with prime editing deletion screens
Xiangmeng Shawn Cai, Michael T. Montgomery, Masahiro Nagano, Ashna Nisal, Zhengxi Gu, Ziwei Chen, Kamal Obbad, Ruchir Rastogi, Yingxuan Tan, Tony Zeng, Maya U. Sheth, Coco Xia, Shannon Chiang, Anshul Bharat Kundaje, Anders S. Hansen, , J Engreitz
This paper introduces Swap-seq, a method to systematically delete and quantify the effects of enhancers, silencers, and topological elements on gene expression in human cells.
bioRxiv · Oct 9, 2026 · PreprintGenomics
Large language models unlock the ecology of species interactions
Heng‐Xing Zou, Xiaohao Yang, Thabassum Hashmi Hajamaideen, Olivia Stein, Roxanne S. Beltran, Benjamin G. Freeman, Mark Lindquist, Eliot T. Miller, Summer Mengarelli, Charlotte M. Probst, Fernanda S. Valdovinos, Derek Van Berkel, Phoebe L. Zarnetske, Brian C. Weeks, Kai Zhu
This paper uses large language models to extract species interaction data from citizen science comments, expanding ecological data coverage and enabling new ecological research.
Proceedings of the National Academy of Sciences · Oct 8, 2026Peer-reviewedEcology
Illuminating dark genes and dark metabolites: calibrated functional association across kingdoms with autoencoders and correlation
Yannick Mahlich, Dylan H. Ross, Lummy Maria Oliveira Monteiro, Sutanay Choudhury, William C Nelson, Jason McDermott
VaLPAS pairs a bi-directional autoencoder with correlation for omics guilt-by-association with calibrated confidence; in L. starkeyi its autoencoder linked 176 unidentified metabolites to known-function proteins at ≥50% confidence.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics✦ In-depth digest
Reactive and predictive processes during unpredictable driving collisions in virtual reality: an exploratory immersive study with multimodal neurophysiological monitoring
Cédric Cannard, Demet Yeşi̇lbaş
The paper investigates anticipatory neurophysiological responses to unpredictable collisions in VR using multimodal monitoring and finds a post-stimulus broadband power difference that correlates with collision outcomes.
bioRxiv · Oct 8, 2026 · PreprintNeuroscience
Sketching the SRA: experiment-wide similarity search across 4.8 million metagenomes
Roland Faure, Adrita Hossain Nakshi, Md. Hasin Abrar, Rayan Chikhi, Téo Lemane, Mohammad Mohsen Hajari Taheri, Stephanie Won, Haonan Wu, David Koslicki, Paul Medvedev
The paper introduces resources for large-scale metagenome comparison in the SRA, revealing trends in microbial discovery and improving assembly quality.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics
Partner determination from protein sequences using class information
Lisa Gennai, F. Caredda, Mathieu Edouard Rebeaud, Andrea Pagnani, Paolo De Los Rios
The paper introduces CLAPP, a method to determine paralog interactions by class, showing it can accurately assign interaction partners using weak or noisy scores when class labels are reliable.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics
DiverScan: attention-guided exploratory analysis of animal behaviour across diverse comparative experiments
Momoe Sukegawa, Hirotsugu Azechi, Tatsumi Butsugan, Nadja Freund, Shiomi Hakataya, Tomohiro Iwata, Noriko Katsu, Koutarou D. Kimura, Hiroki Koda, Akiko Koto, Yuya Makiguchi, Hiroshi Matsui, Koji Miyoshi, Annakarina Mundorf, Hiraku Nishimori, , Takuya Maekawa
DiverScan is a deep-learning framework that uses attention mechanisms to analyze animal behavior data, identifying condition-specific features across diverse experiments.
bioRxiv · Oct 8, 2026 · PreprintAnimal Behavior & Cognition
Improving the Resolution and Informativity of the Majority-Rule Consensus Tree Using Fine-Grained Dissimilarity Measures
Yutaka Takazawa, Atsushi Takeda, Momoko Hayamizu, Olivier Gascuel
The paper introduces methods to improve consensus tree resolution using fine-grained dissimilarity measures, showing better performance on datasets with low to moderate phylogenetic signal.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics
Perceptual decision-making: extending a standardized rodent task to humans
Isabelle Hoxha, Philippa Anne Johnson, Fenying Zang, Camilla Ucheoma Enwereuzor, Anne E Urai
The paper compares perceptual decision-making strategies between humans and mice using a standardized task, finding that instructed humans perform better than uninstructed humans.
bioRxiv · Oct 8, 2026 · PreprintAnimal Behavior & Cognition
Evaluating Autonomous LLM Agents Across Molecular Prediction and Optimization Benchmarks
Khachik Smbatyan, Tsolak Ghukasyan, Garik Petrosyan
This paper evaluates autonomous LLM agents in molecular prediction and optimization benchmarks, showing they can develop methods that match or exceed human-developed approaches in several tasks.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics
Minimizer Density revisited: Models and Multiminimizers
Florian Ingels, Lucas Robidou, Igor Martayan, Camille Marchet, Antoine Limasset
This paper revisits the concept of density in k-mer-based sequence analysis, introduces multiminimizers as a novel technique, and proposes deduplicated density as a new metric.
Journal of Computational Biology · Oct 8, 2026Peer-reviewedBioinformatics
Two Comparators May Be All We Need
Random forests on sequence and 2D chemistry pick the favored protein for a molecule, or the favored molecule for a protein, at 0.71 to 0.78 accuracy on unseen compounds.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics✦ In-depth digest